CASINO v2.13.397 [Mike Towler] (19 August 2014)
Running on node1 [linuxpc-intel-pbs-parallel.node1.1]
Binary compiled in opt mode
Job submitted: Fri Sep 26 15:47:22 CST 2014
Job started: Fri Sep 26 15:09:27 CST 2014
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                     The Cambridge Quantum Monte Carlo Code
                CASINO v2.13.397 [Mike Towler] (19 August 2014)

      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: vallico.net/casinoqmc

                      Current contact: mdt26 at cam.ac.uk

 ------------------------------------------------------------------------------
 Started 2014/09/26 15:09:27.646

 Running in parallel using 16 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  7
 NED (num down spin electrons)            :  7
 RUNTYPE (type of run)                    :  vmc_opt
 PSI_S  (form for [anti]symmetrizing wfn) :  slater
 ATOM_BASIS_TYPE (atom-centred orb basis) :  gaussian
 INTERACTION (interaction type)           :  coulomb
 TESTRUN (read input data,print and stop) :  F
 PERIODIC                                 :  F
 COMPLEX_WF (complex Slater wave fn.)     :  F
 NEIGHPRINT (neighbour analysis)          :  0
 USE_JASTROW (use Jastrow factor)         :  T
 BACKFLOW (use backflow corrections)      :  T
 DBARRC (DBAR recalculation period)       :  100000
 USE_ORBMODS (use orbitals modifications) :  F
 CUSP_CORRECTION                          :  T
 MOLGSCREENING                            :  F
 NON_LOCAL_GRID (NL integration grid)     :  4
 E_OFFSET (energy offset)                 :  0.0000
 ESUPERCELL                               :  F
 GAUTOL  (Gaussian evaluation tolerance)  :  7.0
 SPARSE                                   :  F
 DIPOLE_MOMENT                            :  F
 CHECKPOINT (checkpointing level)         :  1
 CHECKPOINT_NCPU (chkpnt group size)      :  16
 CON_LOC (Dir to read/write config.*)     :  ./
 RELATIVISTIC                             :  F

 VMC/Energy minimization input parameters
 ========================================
 NEWRUN (start new run)                   :  T
 VMC_METHOD (choice of VMC algorithm)     :  1
 DTVMC (VMC timestep)                     :  1.0000E-01
 OPT_DTVMC (VMC timestep optimization)    :  1
 VMC_NSTEP (num VMC steps)                :  2000000
 VMC_NCONFIG_WRITE (num configs to write) :  20000
 VMC_NBLOCK (num VMC blocks)              :  10
 VMC_EQUIL_NSTEP (num equil steps)        :  5000
 VMC_DECORR_PERIOD (length of inner loop) :  15
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 MAKEMOVIE                                :  F
 FORCES                                   :  F
 OPT_CYCLES (num optimization cycles)     :  10
 POSTFIT_VMC (perform post-fit VMC calc)  :  T
 POSTFIT_KEEP_CFG (keep post-fit VMC cfgs):  F
 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)       :  T
 OPT_FIXNL (fix nonlocal energy)          :  F
 OPT_MAXITER (max num iterations)         :  10
 VM_SMOOTH_LIMITS (smooth limiting)       :  T
 EMIN_XI_VALUE (xi parameter)             :  1.0

 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
 Value of random seed on node 0            :  314159265

 Initialized from default internal seed.

 Reading correlation.data
 ========================
 Header:
   No title given.
 Version of correlation.data : 1
 A Jastrow factor is present in correlation.data.
 A backflow function is present in correlation.data.

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

 Reading Gaussian wave function and associated data
 ==================================================

 Title :  Title Card Required

 Generating code                           :  Gaussian 09
 Method                                    :  RSVWN5
 DFT functional                            :  VWN5
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  Yes

 Total number of electrons                 :  14

 Basis set information

 Number of atoms                           :  2
 Number of shells                          :  36
 Number of basis fns                       :  124
 Number of primitives                      :  66
 Highest ang momentum                      :  4

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 N     0.000    0.000    1.037
                             1-   1  s
                                         4.584E+04     3.427E-01
                                         6.868E+03     6.344E-01
                                         1.563E+03     1.100E+00
                                         4.424E+02     1.745E+00
                                         1.443E+02     2.567E+00
                                         5.218E+01     3.136E+00
                                         2.034E+01     2.973E+00
                                         8.381E+00     1.217E+00
                             2-   2  s
                                         6.868E+03    -5.591E-03
                                         4.424E+02    -3.256E-02
                                         1.443E+02    -6.239E-02
                                         5.218E+01    -3.191E-01
                                         2.034E+01    -6.606E-01
                                         8.381E+00    -1.536E+00
                                         3.529E+00    -9.278E-01
                             3-   3  s
                                         1.054E+00     7.414E-01
                             4-   4  s
                                         4.118E-01     3.664E-01
                             5-   5  s
                                         1.552E-01     1.762E-01
                             6-   6  s
                                         5.464E-02     8.055E-02
                             7-   9  p
                                         4.933E+01     5.800E+00
                                         1.137E+01     6.356E+00
                                         3.435E+00     5.588E+00
                            10-  12  p
                                         1.182E+00     1.757E+00
                            13-  15  p
                                         4.173E-01     4.781E-01
                            16-  18  p
                                         1.428E-01     1.251E-01
                            19-  21  p
                                         4.402E-02     2.874E-02
                            22-  26  d
                                         2.837E+00     8.840E+00
                            27-  31  d
                                         9.680E-01     1.347E+00
                            32-  36  d
                                         3.350E-01     2.103E-01
                            37-  41  d
                                         1.110E-01     3.043E-02
                            42-  48  f
                                         2.027E+00     9.883E+00
                            49-  55  f
                                         6.850E-01     8.605E-01
                            56-  62  f
                                         2.450E-01     8.513E-02
   2 N     0.000    0.000   -1.037
 ------------------------------------------------------------------
 Single determinant :

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

 Pseudopotentials
 ================
 No pseudopotential for N - treating as all-electron.

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

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1   7   1         0.00000000     0.00000000     1.03708170
    2   7   1         0.00000000     0.00000000    -1.03708170

 Molecule appears to have inversion symmetry.

 Neighbour analysis of the atoms in the molecule
 -----------------------------------------------
   Atom   N     R(Ang)     R(au)    Neighbours
   1 N    1     1.0976     2.0742   2 N    0 0 0

   2 N    1     1.0976     2.0742   1 N    0 0 0

 Gaussian cusp correction
 ========================
 Activated.

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

 Interactions
 ============
 Interaction type: Coulomb
 System is aperiodic. Using 1/r only.

 Nuclear repulsion energy (au)
 =============================
 EIONION from file  : 23.623982526300
 Calculated EIONION : 23.623982565694

 Calculated and input nuclear repulsion energies agree.

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

 Title: Nitrogen molecule N2 (all-electron Gaussian basis)

 Truncation order                   :  3

 U term:
  SET 1
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Expansion order (N_u)            :  8
   Spin dependence                  :  1
   Cutoff             (optimizable) :  4.484859744082440E+00
   alpha_0,1          (optimizable) :  3.794848522542729E-03
   alpha_2,1          (optimizable) :  1.306976146744165E-03
   alpha_3,1          (optimizable) : -2.283414262506450E-03
   alpha_4,1          (optimizable) :  2.087528825173163E-03
   alpha_5,1          (optimizable) : -7.392009641864004E-04
   alpha_6,1          (optimizable) :  8.775208500794527E-05
   alpha_7,1          (optimizable) :  9.182185054611189E-06
   alpha_8,1          (optimizable) : -1.979765299705184E-06
   alpha_0,2          (optimizable) :  6.686874001796420E-03
   alpha_2,2          (optimizable) :  1.066168640888053E-03
   alpha_3,2          (optimizable) : -2.073301285462594E-03
   alpha_4,2          (optimizable) :  2.053276032622139E-03
   alpha_5,2          (optimizable) : -7.795309945346709E-04
   alpha_6,2          (optimizable) :  1.028472805543755E-04
   alpha_7,2          (optimizable) :  1.158878720258493E-05
   alpha_8,2          (optimizable) : -2.692562567225003E-06
   No. of parameters in set         :  16
   (In addition to the cutoff length.)

 Chi term:
  Number of sets                    :  1
  SET 1:
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Number of atoms in set           :  2
   The atoms are:
    1    2
   Electron-nucleus cusp not imposed in Jastrow
   Expansion order (N_chi)          :  8
   Spin dependence                  :  0
   Cutoff             (optimizable) :  4.885446418688870E+00
   beta_0,1,1         (optimizable) : -1.812655531674743E-02
   beta_2,1,1         (optimizable) :  2.143391694787688E-03
   beta_3,1,1         (optimizable) : -2.863162770690223E-03
   beta_4,1,1         (optimizable) :  6.415439446421559E-03
   beta_5,1,1         (optimizable) : -3.458534632260648E-03
   beta_6,1,1         (optimizable) :  3.365883769815337E-04
   beta_7,1,1         (optimizable) :  1.372759291650845E-04
   beta_8,1,1         (optimizable) : -2.572878268722978E-05
   No. of parameters in set         :  8
   (In addition to the cutoff length.)

 F term:
  Number of sets                    :  1
  SET 1:
   Number of atoms in set           :  2
   The atoms are:
    1    2
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  3
   Expansion order (N_f_ee)         :  3
   Spin dependence                       :  1
   Cutoff             (optimizable) :  2.924177968455240E+00
   gamma_1,1,0,1,1    (optimizable) : -1.789919613625771E-04
   gamma_2,1,0,1,1    (optimizable) : -1.394542971261344E-03
   gamma_3,1,0,1,1    (optimizable) : -1.687454732516494E-04
   gamma_2,2,0,1,1    (optimizable) :  1.944999363342748E-03
   gamma_3,2,0,1,1    (optimizable) : -9.093256632659005E-04
   gamma_3,3,0,1,1    (optimizable) :  4.172201901803725E-04
   gamma_1,1,1,1,1    (optimizable) :  1.837375814864419E-03
   gamma_2,2,1,1,1    (optimizable) : -1.306313305009396E-03
   gamma_0,0,2,1,1    (optimizable) : -1.676191735383307E-04
   gamma_1,0,2,1,1    (optimizable) : -6.861681288719017E-04
   gamma_2,0,2,1,1    (optimizable) :  2.037196644310124E-03
   gamma_1,1,2,1,1    (optimizable) : -4.588649477495115E-04
   gamma_2,1,2,1,1    (optimizable) : -2.583384241786998E-03
   gamma_3,1,2,1,1    (optimizable) :  4.850587345481434E-04
   gamma_2,2,2,1,1    (optimizable) :  2.404620011897636E-03
   gamma_3,2,2,1,1    (optimizable) : -2.037597447743938E-04
   gamma_3,3,2,1,1    (optimizable) : -6.933805752730835E-05
   gamma_0,0,3,1,1    (optimizable) :  4.540122076752605E-04
   gamma_1,0,3,1,1    (optimizable) : -5.187033880384349E-04
   gamma_2,0,3,1,1    (optimizable) : -2.340874024512330E-04
   gamma_1,1,3,1,1    (optimizable) :  2.271517521245477E-03
   gamma_2,1,3,1,1    (optimizable) : -7.643737679649885E-04
   gamma_3,1,3,1,1    (optimizable) :  6.991655620881020E-05
   gamma_2,2,3,1,1    (optimizable) :  3.895632534947497E-04
   gamma_3,2,3,1,1    (optimizable) : -1.410533660468938E-04
   gamma_3,3,3,1,1    (optimizable) :  7.337999986854827E-05
   gamma_1,1,0,2,1    (optimizable) : -6.987437840217545E-05
   gamma_2,1,0,2,1    (optimizable) : -4.200496067935229E-03
   gamma_3,1,0,2,1    (optimizable) :  1.743044003908791E-03
   gamma_2,2,0,2,1    (optimizable) :  4.430686503162311E-03
   gamma_3,2,0,2,1    (optimizable) : -1.422889352207376E-03
   gamma_3,3,0,2,1    (optimizable) :  1.694812735573834E-04
   gamma_1,1,1,2,1    (optimizable) :  5.164763497602955E-03
   gamma_2,2,1,2,1    (optimizable) :  1.242046180450092E-03
   gamma_0,0,2,2,1    (optimizable) : -1.214487784222780E-03
   gamma_1,0,2,2,1    (optimizable) : -7.835917103983526E-04
   gamma_2,0,2,2,1    (optimizable) :  2.807266565677032E-03
   gamma_1,1,2,2,1    (optimizable) : -3.652326285950029E-04
   gamma_2,1,2,2,1    (optimizable) : -1.614585047869005E-03
   gamma_3,1,2,2,1    (optimizable) :  7.058734111760146E-04
   gamma_2,2,2,2,1    (optimizable) : -6.636244437172750E-04
   gamma_3,2,2,2,1    (optimizable) :  3.305181677416576E-04
   gamma_3,3,2,2,1    (optimizable) : -7.759157672468518E-05
   gamma_0,0,3,2,1    (optimizable) :  1.985955105909134E-03
   gamma_1,0,3,2,1    (optimizable) : -2.176916247723036E-03
   gamma_2,0,3,2,1    (optimizable) :  5.030346104156941E-04
   gamma_1,1,3,2,1    (optimizable) :  3.316533587603610E-03
   gamma_2,1,3,2,1    (optimizable) : -1.024560067208914E-03
   gamma_3,1,3,2,1    (optimizable) :  2.159704431254893E-05
   gamma_2,2,3,2,1    (optimizable) :  6.347799640314327E-04
   gamma_3,2,3,2,1    (optimizable) : -1.590955098929061E-04
   gamma_3,3,3,2,1    (optimizable) :  5.542233097697405E-05
   No. of parameters in set         :  52
   (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.

 Backflow setup
 ==============
 Reading correlation.data file.

 Backflow function:
  Title                  :  AE Nitrogen
  Truncation order       :  3
  Discontinuities        :  None

  Eta term:
   Expansion order       :  8
   Spin dependence       :  1
   Cutoff for s=1  (opt) :  0.831243458552
   Unspecified cutoffs   :  Set to L_eta(1)
   No. of free params    :  17 + 2 cut-off lengths
   Unspecified params    :  Zeroed

  Mu term:
   Number of sets        :  1
   Set 1
    Atoms in set         :  2
    The atoms are        :  1 2
    Type of cusp conds.  :  AE with cusp
    Expansion order      :  6
    Spin dependence      :  0
    Cutoff (optimizable) :  3.682160192939
    No. of free params   :  5 + cut-off length
    Unspecified params   :  Zeroed
   Completeness of mu    :  All atoms included

  Phi term:
   Number of sets        :  1
   Set 1
    Atoms in set         :  2
    The atoms are        :  1 2
    Type of cusp conds.  :  AE with cusp
    Irrotational constr. :  Not applied
    Expansion order e-N  :  3
    Expansion order e-e  :  3
    Spin dependence      :  0
    Cutoff (optimizable) :  3.599962050540
    No. of free params   :  60 + cut-off length
    Unspecified params   :  Zeroed
   Completeness of Phi   :  All atoms included

 Finished reading backflow functions from correlation.data.

 Allocated work arrays, using 27.7 KiB.
 Imposed e-e and e-N cusp conditions and checked them.
 Will apply cut-offs around AE atoms.

 Finished backflow setup.

 Initial backflow set is empty.
 Will not use backflow in first VMC run.


 Setup complete.

 Time taken in setup    : : :        0.1130

 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            4          3
 2            3          4
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (5000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  1.0637E-01
 Done. [total CPU time: 1s]

 Kinetic energy check performed.
  Slater determinants - gradient: optimal, Laplacian: optimal.
  Jastrow factor - gradient: optimal, Laplacian: optimal.
 End of report.

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  52.1485
 Acceptance ratio <levels 1-2>     (%)  =  49.9462
 Diffusion constant           (Bohr^2)  = 8.1253E-03
 Correlation time              (steps)  = 3.3780E+00 +- 4.9521E-02
 Efficiency               (au^-2 s^-1)  = 3.0886E+03
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.443345879776
  Standard error                        +/-           0.003105712323

  Kinetic energy KEI (used in Total) (au) =         110.217226764452
  Standard error                        +/-           0.204671414941

  Kinetic energy TI                  (au) =         109.665179496333
  Standard error                        +/-           0.138375060327

  Kinetic energy FISQ                (au) =         109.113132228214
  Standard error                        +/-           0.187124689334

  Potential energy                   (au) =        -243.284555209921
  Standard error                        +/-           0.204611925515

  e-e interaction                    (au) =          61.146115730662
  Standard error                        +/-           0.017093328897

  e-n interaction                    (au) =        -304.430670940583
  Standard error                        +/-           0.209296306600

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.905211561208
  Standard error                        +/-           0.036427719728

  Maximum distance from origin       (au) =          10.053702749054


 Time taken in block    : : :       10.0615


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

 Acceptance ratio <level 1>        (%)  =  52.1647
 Acceptance ratio <levels 1-2>     (%)  =  49.9664
 Diffusion constant           (Bohr^2)  = 8.1778E-03
 Correlation time              (steps)  = 3.3446E+00 +- 4.9012E-02
 Efficiency               (au^-2 s^-1)  = 3.1177E+03
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.443519465882
  Standard error                        +/-           0.003063661437

  Kinetic energy KEI (used in Total) (au) =         109.267246509270
  Standard error                        +/-           0.197491707084

  Kinetic energy TI                  (au) =         109.517533225120
  Standard error                        +/-           0.344981742049

  Kinetic energy FISQ                (au) =         109.767819940970
  Standard error                        +/-           0.661916104332

  Potential energy                   (au) =        -242.334748540845
  Standard error                        +/-           0.197473897925

  e-e interaction                    (au) =          61.160064201995
  Standard error                        +/-           0.016617943739

  e-n interaction                    (au) =        -303.494812742841
  Standard error                        +/-           0.202785302835

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.903650729345
  Standard error                        +/-           0.036865811844

  Maximum distance from origin       (au) =           8.821055359095


 Time taken in block    : : :       10.0755


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

 Acceptance ratio <level 1>        (%)  =  52.1447
 Acceptance ratio <levels 1-2>     (%)  =  49.9449
 Diffusion constant           (Bohr^2)  = 8.0833E-03
 Correlation time              (steps)  = 3.4948E+00 +- 5.2131E-02
 Efficiency               (au^-2 s^-1)  = 3.0977E+03
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.448658532292
  Standard error                        +/-           0.003051576537

  Kinetic energy KEI (used in Total) (au) =         107.818350460110
  Standard error                        +/-           0.203894160642

  Kinetic energy TI                  (au) =         108.509783637302
  Standard error                        +/-           0.143510542401

  Kinetic energy FISQ                (au) =         109.201216814494
  Standard error                        +/-           0.199316968374

  Potential energy                   (au) =        -240.890991558096
  Standard error                        +/-           0.203810482013

  e-e interaction                    (au) =          61.158003906219
  Standard error                        +/-           0.018191761235

  e-n interaction                    (au) =        -302.048995464315
  Standard error                        +/-           0.207831141305

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.831977523188
  Standard error                        +/-           0.024511642625

  Maximum distance from origin       (au) =           8.485890954078


 Time taken in block    : : :       10.0845


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

 Acceptance ratio <level 1>        (%)  =  52.1563
 Acceptance ratio <levels 1-2>     (%)  =  49.9549
 Diffusion constant           (Bohr^2)  = 8.1255E-03
 Correlation time              (steps)  = 3.2738E+00 +- 4.7610E-02
 Efficiency               (au^-2 s^-1)  = 3.1261E+03
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.448982346206
  Standard error                        +/-           0.003047095983

  Kinetic energy KEI (used in Total) (au) =         108.885408669550
  Standard error                        +/-           0.193076447245

  Kinetic energy TI                  (au) =         109.491549981625
  Standard error                        +/-           0.233165595608

  Kinetic energy FISQ                (au) =         110.097691293700
  Standard error                        +/-           0.426194722235

  Potential energy                   (au) =        -241.958373581451
  Standard error                        +/-           0.193064452503

  e-e interaction                    (au) =          61.148365530682
  Standard error                        +/-           0.016599250172

  e-n interaction                    (au) =        -303.106739112132
  Standard error                        +/-           0.197810939773

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.939952612436
  Standard error                        +/-           0.066515234782

  Maximum distance from origin       (au) =           8.342408310846


 Time taken in block    : : :       10.0735


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

 Acceptance ratio <level 1>        (%)  =  52.1401
 Acceptance ratio <levels 1-2>     (%)  =  49.9379
 Diffusion constant           (Bohr^2)  = 8.1354E-03
 Correlation time              (steps)  = 3.3953E+00 +- 4.9706E-02
 Efficiency               (au^-2 s^-1)  = 3.1089E+03
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.450818528487
  Standard error                        +/-           0.003068562410

  Kinetic energy KEI (used in Total) (au) =         108.580918937115
  Standard error                        +/-           0.202835287359

  Kinetic energy TI                  (au) =         109.104669809141
  Standard error                        +/-           0.163700544814

  Kinetic energy FISQ                (au) =         109.628420681167
  Standard error                        +/-           0.260415401397

  Potential energy                   (au) =        -241.655720031297
  Standard error                        +/-           0.202708127967

  e-e interaction                    (au) =          61.224392102776
  Standard error                        +/-           0.016871743622

  e-n interaction                    (au) =        -302.880112134072
  Standard error                        +/-           0.207712585597

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.882942128130
  Standard error                        +/-           0.027374348606

  Maximum distance from origin       (au) =           9.226964231207


 Time taken in block    : : :       10.0625


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

 Acceptance ratio <level 1>        (%)  =  52.1167
 Acceptance ratio <levels 1-2>     (%)  =  49.9179
 Diffusion constant           (Bohr^2)  = 8.1458E-03
 Correlation time              (steps)  = 3.5935E+00 +- 5.4357E-02
 Efficiency               (au^-2 s^-1)  = 2.9106E+03
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.444856470176
  Standard error                        +/-           0.003106991710

  Kinetic energy KEI (used in Total) (au) =         111.021707805686
  Standard error                        +/-           0.201896777575

  Kinetic energy TI                  (au) =         109.989521903717
  Standard error                        +/-           0.140425172716

  Kinetic energy FISQ                (au) =         108.957336001748
  Standard error                        +/-           0.192684917769

  Potential energy                   (au) =        -244.090546841556
  Standard error                        +/-           0.201795387396

  e-e interaction                    (au) =          61.147764905999
  Standard error                        +/-           0.016679104056

  e-n interaction                    (au) =        -305.238311747555
  Standard error                        +/-           0.206592984376

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.897283227277
  Standard error                        +/-           0.035295607075

  Maximum distance from origin       (au) =           8.063127932339


 Time taken in block    : : :       10.0785


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

 Acceptance ratio <level 1>        (%)  =  52.1356
 Acceptance ratio <levels 1-2>     (%)  =  49.9336
 Diffusion constant           (Bohr^2)  = 8.1705E-03
 Correlation time              (steps)  = 3.4035E+00 +- 5.0791E-02
 Efficiency               (au^-2 s^-1)  = 2.9360E+03
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.445201461165
  Standard error                        +/-           0.003200430877

  Kinetic energy KEI (used in Total) (au) =         110.420634024154
  Standard error                        +/-           0.219908129826

  Kinetic energy TI                  (au) =         109.811980596900
  Standard error                        +/-           0.159441285031

  Kinetic energy FISQ                (au) =         109.203327169645
  Standard error                        +/-           0.230494567649

  Potential energy                   (au) =        -243.489818051014
  Standard error                        +/-           0.219957902146

  e-e interaction                    (au) =          61.206060693727
  Standard error                        +/-           0.016276280094

  e-n interaction                    (au) =        -304.695878744741
  Standard error                        +/-           0.224539155408

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.991815112514
  Standard error                        +/-           0.071839968700

  Maximum distance from origin       (au) =           9.213792328660


 Time taken in block    : : :       10.0485


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

 Acceptance ratio <level 1>        (%)  =  52.1552
 Acceptance ratio <levels 1-2>     (%)  =  49.9559
 Diffusion constant           (Bohr^2)  = 8.1669E-03
 Correlation time              (steps)  = 3.6430E+00 +- 5.5696E-02
 Efficiency               (au^-2 s^-1)  = 2.9999E+03
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.443889808923
  Standard error                        +/-           0.002984907634

  Kinetic energy KEI (used in Total) (au) =         109.511337138615
  Standard error                        +/-           0.196771373693

  Kinetic energy TI                  (au) =         109.252008933766
  Standard error                        +/-           0.134447551044

  Kinetic energy FISQ                (au) =         108.992680728917
  Standard error                        +/-           0.186451807239

  Potential energy                   (au) =        -242.579209513232
  Standard error                        +/-           0.196625328760

  e-e interaction                    (au) =          61.149991065909
  Standard error                        +/-           0.016776424909

  e-n interaction                    (au) =        -303.729200579142
  Standard error                        +/-           0.201508698887

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.817565461352
  Standard error                        +/-           0.024544711165

  Maximum distance from origin       (au) =           9.469646709541


 Time taken in block    : : :       10.0685


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

 Acceptance ratio <level 1>        (%)  =  52.1587
 Acceptance ratio <levels 1-2>     (%)  =  49.9606
 Diffusion constant           (Bohr^2)  = 8.1496E-03
 Correlation time              (steps)  = 3.3117E+00 +- 4.8154E-02
 Efficiency               (au^-2 s^-1)  = 3.1224E+03
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.436701635584
  Standard error                        +/-           0.003123186418

  Kinetic energy KEI (used in Total) (au) =         108.929392835875
  Standard error                        +/-           0.207647825632

  Kinetic energy TI                  (au) =         109.477822566750
  Standard error                        +/-           0.411065101327

  Kinetic energy FISQ                (au) =         110.026252297624
  Standard error                        +/-           0.797723919164

  Potential energy                   (au) =        -241.990077037153
  Standard error                        +/-           0.207659285445

  e-e interaction                    (au) =          61.196660252324
  Standard error                        +/-           0.016937053328

  e-n interaction                    (au) =        -303.186737289477
  Standard error                        +/-           0.212749885713

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.921579306256
  Standard error                        +/-           0.037041960322

  Maximum distance from origin       (au) =          10.419836258405


 Time taken in block    : : :       10.0655


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

 Acceptance ratio <level 1>        (%)  =  52.1499
 Acceptance ratio <levels 1-2>     (%)  =  49.9427
 Diffusion constant           (Bohr^2)  = 8.1658E-03
 Correlation time              (steps)  = 3.4354E+00 +- 5.0958E-02
 Efficiency               (au^-2 s^-1)  = 3.1202E+03
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.449580751431
  Standard error                        +/-           0.003015432386

  Kinetic energy KEI (used in Total) (au) =         108.883267748848
  Standard error                        +/-           0.222390744147

  Kinetic energy TI                  (au) =         108.947658506881
  Standard error                        +/-           0.144110213660

  Kinetic energy FISQ                (au) =         109.012049264913
  Standard error                        +/-           0.183483158992

  Potential energy                   (au) =        -241.956831065973
  Standard error                        +/-           0.222299314010

  e-e interaction                    (au) =          61.056371022108
  Standard error                        +/-           0.016754955838

  e-n interaction                    (au) =        -303.013202088082
  Standard error                        +/-           0.227006202810

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.853346172513
  Standard error                        +/-           0.025599742328

  Maximum distance from origin       (au) =           7.811099155365


 Time taken in block    : : :       10.0675

 =========================================================================
 FINAL RESULT:

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.445555487992 +/- 0.000973127782      No correction
 -109.445555487992 +/- 0.001801567697      Correlation time method
 -109.445555487993 +/- 0.001861907976      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.894532383422 +- 0.016374395476

 =========================================================================


 *     *     *     *     *     *     *     *     *     *     *     *

 ================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 1
 ================================================

 Energy minimization configuration
 =================================

 Energy minimization internal setup:
 ---------------------------------------------------
 Optimize                       :  energy
 Target function                :  energy + 3*error
 xi parameter for semiorthog.   :  1.000000
 Weights in corr. sampling      :  yes
 Matrix regularization          :  normalized basis
 H matrix manipulation          :  on
 ---------------------------------------------------

 There are 167 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 16
 Number of configurations per node                     : 1250
 Total number of configurations                        : 20000

 Stored VMC result suggests minimum energy of -115.555021544447 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               167
 No. of configurations (C)      :             20000
 ---------------------------------------------------
 Configuration storage          :           410 KiB
 Vectors of size C              :           332 KiB
 Matrices of size P^2           :          1.29 MiB
 ---------------------------------------------------
 Total memory required per node :          2.01 MiB
 ---------------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.3124346E-01*     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     8.3124346E-01*     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 Bm  3.6821602E+00*
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00 BP  3.5999621E+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     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     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 BA  1.1000000E-08*     1.1000000E-08*
 Ju  4.4848597E+00*     3.79484852E-03     1.30697615E-03    -2.28341426E-03
     2.08752883E-03    -7.39200964E-04     8.77520850E-05     9.18218505E-06
    -1.97976530E-06     6.68687400E-03     1.06616864E-03    -2.07330129E-03
     2.05327603E-03    -7.79530995E-04     1.02847281E-04     1.15887872E-05
    -2.69256257E-06 JX  4.8854464E+00*    -1.81265553E-02     2.14339169E-03
    -2.86316277E-03     6.41543945E-03    -3.45853463E-03     3.36588377E-04
     1.37275929E-04    -2.57287827E-05 Jf  2.9241780E+00*    -1.78991961E-04
    -1.39454297E-03    -1.68745473E-04     1.94499936E-03    -9.09325663E-04
     4.17220190E-04     1.83737581E-03    -1.30631331E-03    -1.67619174E-04
    -6.86168129E-04     2.03719664E-03    -4.58864948E-04    -2.58338424E-03
     4.85058735E-04     2.40462001E-03    -2.03759745E-04    -6.93380575E-05
     4.54012208E-04    -5.18703388E-04    -2.34087402E-04     2.27151752E-03
    -7.64373768E-04     6.99165562E-05     3.89563253E-04    -1.41053366E-04
     7.33799999E-05    -6.98743784E-05    -4.20049607E-03     1.74304400E-03
     4.43068650E-03    -1.42288935E-03     1.69481274E-04     5.16476350E-03
     1.24204618E-03    -1.21448778E-03    -7.83591710E-04     2.80726657E-03
    -3.65232629E-04    -1.61458505E-03     7.05873411E-04    -6.63624444E-04
     3.30518168E-04    -7.75915767E-05     1.98595511E-03    -2.17691625E-03
     5.03034610E-04     3.31653359E-03    -1.02456007E-03     2.15970443E-05
     6.34779964E-04    -1.59095510E-04     5.54223310E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.447382971556
                       Error (a.u.) : 1.079688162981954E-002
                    Variance (a.u.) : 2.33145305856669

 Computing derivatives.
  [CPU time: 1m elapsed, 2m16s remaining]
 Done. [total CPU time: 3m18s]

 Performing matrix algebra.
  Found 6 parameters with negligible derivatives.
  Found 6 singularities inverting S (stage 1).
  Found 6 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 19s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  8.31243459E-01     1.90334331E-04     9.98496189E-04    -3.34074848E-03
    -1.06461014E-02    -2.07182307E-02    -3.31729980E-02    -4.66624849E-02
    -5.85487400E-02     8.31243459E-01     1.94233428E-03     4.40726545E-04
    -3.90782070E-03    -9.96858899E-03    -1.56076350E-02    -1.56495046E-02
    -7.10419747E-05     4.77393275E-02     1.53000047E-01 Bm  3.68216019E+00
    -1.54594437E-04    -6.77837073E-05    -2.65217046E-05    -1.02340832E-05
    -3.74743578E-06 BP  3.59996205E+00     4.76944398E-05     2.22224242E-05
     3.12508137E-05     1.40394317E-05    -1.74569755E-04     8.01136482E-05
     2.68881869E-05     1.25254725E-05     6.28397563E-06     5.35099231E-06
     2.09778289E-06     3.65585079E-04    -2.06155465E-04    -7.35657689E-05
    -1.07913114E-05     1.05310119E-05     7.83372271E-06     2.41291617E-06
     1.27267812E-06     7.42552438E-08    -1.46060463E-07    -6.75702866E-05
    -1.90696607E-04    -3.75304916E-05    -3.55043123E-06    -9.06780227E-08
     6.88940637E-07     1.21620562E-07     9.06466565E-08    -4.36881447E-07
    -2.57967906E-07    -3.52995177E-06    -5.95752406E-07    -3.03463212E-05
    -1.13625468E-05    -2.94728557E-05    -1.18486518E-05     1.13248720E-06
    -5.01753078E-05     4.23434757E-06    -7.32818915E-06     6.72300747E-07
     3.70078012E-06    -4.68605540E-06    -1.59351894E-06    -3.01479162E-06
    -7.63806017E-07    -4.84918689E-06    -1.93334501E-06     4.25144822E-07
    -2.41213748E-05    -2.21973214E-06     2.01300220E-05    -3.74406058E-07
    -3.87073187E-06     1.75813770E-06    -1.20163238E-06    -3.47539230E-07
    -1.72285621E-06    -7.06692613E-07 BA  1.10000000E-08     1.10000000E-08
 Ju  4.48471377E+00     3.79361564E-03     1.30561554E-03    -2.28404427E-03
     2.08742133E-03    -7.39184105E-04     8.77691832E-05     9.18951203E-06
    -1.97715373E-06     6.68597248E-03     1.06478549E-03    -2.07425275E-03
     2.05297789E-03    -7.79564129E-04     1.02861461E-04     1.16003738E-05
    -2.68708798E-06 JX  4.88552557E+00    -1.81278598E-02     2.14530480E-03
    -2.86283123E-03     6.41556683E-03    -3.45846075E-03     3.36623992E-04
     1.37290376E-04    -2.57236020E-05 Jf  2.92415298E+00    -1.78789930E-04
    -1.39457381E-03    -1.68682143E-04     1.94407548E-03    -9.09580891E-04
     4.16992527E-04     1.83742321E-03    -1.30792076E-03    -1.67046200E-04
    -6.86244551E-04     2.03712489E-03    -4.58843074E-04    -2.58353055E-03
     4.85022328E-04     2.40411417E-03    -2.03941765E-04    -6.95700367E-05
     4.53387975E-04    -5.18744984E-04    -2.34836001E-04     2.27131569E-03
    -7.64434700E-04     6.98684984E-05     3.89293987E-04    -1.41142159E-04
     7.32747115E-05    -6.97233912E-05    -4.20055154E-03     1.74307377E-03
     4.43002932E-03    -1.42304028E-03     1.69427122E-04     5.16476030E-03
     1.24077097E-03    -1.21484159E-03    -7.83679426E-04     2.80722774E-03
    -3.65204618E-04    -1.61458241E-03     7.05871449E-04    -6.63904522E-04
     3.30410229E-04    -7.77385486E-05     1.98526749E-03    -2.17693968E-03
     5.02530711E-04     3.31653436E-03    -1.02458414E-03     2.15729707E-05
     6.34606700E-04    -1.59157595E-04     5.53440785E-05

                      Energy (a.u.) : -109.471853555812
                       Error (a.u.) : 1.559420668454321E-002
                    Variance (a.u.) : 4.86358564240504

 Writing parameters to correlation.out.1.

 Computing derivatives.
  [CPU time: 1m elapsed, 2m17s remaining]
 Done. [total CPU time: 3m18s]

 Performing matrix algebra.
  Found 2 parameters with negligible derivatives.
  Found 2 singularities inverting S (stage 1).
  Found 2 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 18s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 Be  8.31243459E-01     1.90334331E-04     9.98496189E-04    -3.34074848E-03
    -1.06461014E-02    -2.07182307E-02    -3.31729980E-02    -4.66624849E-02
    -5.85487400E-02     8.31243459E-01     1.94233428E-03     4.40726545E-04
    -3.90782070E-03    -9.96858899E-03    -1.56076350E-02    -1.56495046E-02
    -7.10419747E-05     4.77393275E-02     1.53000047E-01 Bm  3.68216019E+00
    -1.54594437E-04    -6.77837073E-05    -2.65217046E-05    -1.02340832E-05
    -3.74743578E-06 BP  3.59996205E+00     4.76944398E-05     2.22224242E-05
     3.12508137E-05     1.40394317E-05    -1.74569755E-04     8.01136482E-05
     2.68881869E-05     1.25254725E-05     6.28397563E-06     5.35099231E-06
     2.09778289E-06     3.65585079E-04    -2.06155465E-04    -7.35657689E-05
    -1.07913114E-05     1.05310119E-05     7.83372271E-06     2.41291617E-06
     1.27267812E-06     7.42552438E-08    -1.46060463E-07    -6.75702866E-05
    -1.90696607E-04    -3.75304916E-05    -3.55043123E-06    -9.06780227E-08
     6.88940637E-07     1.21620562E-07     9.06466565E-08    -4.36881447E-07
    -2.57967906E-07    -3.52995177E-06    -5.95752406E-07    -3.03463212E-05
    -1.13625468E-05    -2.94728557E-05    -1.18486518E-05     1.13248720E-06
    -5.01753078E-05     4.23434757E-06    -7.32818915E-06     6.72300747E-07
     3.70078012E-06    -4.68605540E-06    -1.59351894E-06    -3.01479162E-06
    -7.63806017E-07    -4.84918689E-06    -1.93334501E-06     4.25144822E-07
    -2.41213748E-05    -2.21973214E-06     2.01300220E-05    -3.74406058E-07
    -3.87073187E-06     1.75813770E-06    -1.20163238E-06    -3.47539230E-07
    -1.72285621E-06    -7.06692613E-07 BA  1.10000000E-08     1.10000000E-08
 Ju  4.48471377E+00     3.79361564E-03     1.30561554E-03    -2.28404427E-03
     2.08742133E-03    -7.39184105E-04     8.77691832E-05     9.18951203E-06
    -1.97715373E-06     6.68597248E-03     1.06478549E-03    -2.07425275E-03
     2.05297789E-03    -7.79564129E-04     1.02861461E-04     1.16003738E-05
    -2.68708798E-06 JX  4.88552557E+00    -1.81278598E-02     2.14530480E-03
    -2.86283123E-03     6.41556683E-03    -3.45846075E-03     3.36623992E-04
     1.37290376E-04    -2.57236020E-05 Jf  2.92415298E+00    -1.78789930E-04
    -1.39457381E-03    -1.68682143E-04     1.94407548E-03    -9.09580891E-04
     4.16992527E-04     1.83742321E-03    -1.30792076E-03    -1.67046200E-04
    -6.86244551E-04     2.03712489E-03    -4.58843074E-04    -2.58353055E-03
     4.85022328E-04     2.40411417E-03    -2.03941765E-04    -6.95700367E-05
     4.53387975E-04    -5.18744984E-04    -2.34836001E-04     2.27131569E-03
    -7.64434700E-04     6.98684984E-05     3.89293987E-04    -1.41142159E-04
     7.32747115E-05    -6.97233912E-05    -4.20055154E-03     1.74307377E-03
     4.43002932E-03    -1.42304028E-03     1.69427122E-04     5.16476030E-03
     1.24077097E-03    -1.21484159E-03    -7.83679426E-04     2.80722774E-03
    -3.65204618E-04    -1.61458241E-03     7.05871449E-04    -6.63904522E-04
     3.30410229E-04    -7.77385486E-05     1.98526749E-03    -2.17693968E-03
     5.02530711E-04     3.31653436E-03    -1.02458414E-03     2.15729707E-05
     6.34606700E-04    -1.59157595E-04     5.53440785E-05

                      Energy (a.u.) : -109.471853555812
                       Error (a.u.) : 1.559420668454321E-002
                    Variance (a.u.) : 4.86358564240504

 Writing parameters to correlation.out.1.

 Criterion for convergence satisfied.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 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            4          3
 2            3          4
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (5000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  1.0687E-01
 Done. [total CPU time: 7s]

 Kinetic energy check performed.
  Slater determinants - gradient: optimal, Laplacian: optimal.
  Jastrow factor - gradient: optimal, Laplacian: optimal.
 End of report.

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  52.0805
 Acceptance ratio <levels 1-2>     (%)  =  49.8906
 Diffusion constant           (Bohr^2)  = 8.1886E-03
 Correlation time              (steps)  = 4.5012E+00 +- 9.3090E-02
 Efficiency               (au^-2 s^-1)  = 1.5290E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.450450115015
  Standard error                        +/-           0.004752697186

  Kinetic energy KEI (used in Total) (au) =         110.190199835013
  Standard error                        +/-           0.198869091208

  Kinetic energy TI                  (au) =         109.541535857468
  Standard error                        +/-           0.129308005461

  Kinetic energy FISQ                (au) =         108.892871879923
  Standard error                        +/-           0.167603043910

  Potential energy                   (au) =        -243.264632515722
  Standard error                        +/-           0.198471533385

  e-e interaction                    (au) =          61.216966873796
  Standard error                        +/-           0.016797884645

  e-n interaction                    (au) =        -304.481599389518
  Standard error                        +/-           0.202948945049

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           4.495088374175
  Standard error                        +/-           0.490236919843

  Maximum distance from origin       (au) =           8.722177431571

  Particles affected per move       (%) :  99.0732


 Time taken in block    : : :       64.6492


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

 Acceptance ratio <level 1>        (%)  =  52.0845
 Acceptance ratio <levels 1-2>     (%)  =  49.8911
 Diffusion constant           (Bohr^2)  = 8.1664E-03
 Correlation time              (steps)  = 3.8008E+00 +- 6.1809E-02
 Efficiency               (au^-2 s^-1)  = 1.8933E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.458013004683
  Standard error                        +/-           0.004691096316

  Kinetic energy KEI (used in Total) (au) =         110.927053272998
  Standard error                        +/-           0.199423500006

  Kinetic energy TI                  (au) =         110.600849469819
  Standard error                        +/-           0.331108552059

  Kinetic energy FISQ                (au) =         110.274645666640
  Standard error                        +/-           0.628543813791

  Potential energy                   (au) =        -244.009048843375
  Standard error                        +/-           0.199780809062

  e-e interaction                    (au) =          61.217769304130
  Standard error                        +/-           0.018106268073

  e-n interaction                    (au) =        -305.226818147503
  Standard error                        +/-           0.204537121261

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           4.289432760954
  Standard error                        +/-           0.610947893080

  Maximum distance from origin       (au) =           8.489269881204

  Particles affected per move       (%) :  99.0498


 Time taken in block    : : :       64.7932


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

 Acceptance ratio <level 1>        (%)  =  52.0631
 Acceptance ratio <levels 1-2>     (%)  =  49.8701
 Diffusion constant           (Bohr^2)  = 8.1641E-03
 Correlation time              (steps)  = 7.2606E+00 +- 5.2372E-01
 Efficiency               (au^-2 s^-1)  = 6.8262E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.455090654444
  Standard error                        +/-           0.005635639078

  Kinetic energy KEI (used in Total) (au) =         109.764502499585
  Standard error                        +/-           0.201703884438

  Kinetic energy TI                  (au) =         109.414653796296
  Standard error                        +/-           0.153646491941

  Kinetic energy FISQ                (au) =         109.064805093007
  Standard error                        +/-           0.232757193726

  Potential energy                   (au) =        -242.843575719723
  Standard error                        +/-           0.201720566726

  e-e interaction                    (au) =          61.247739281408
  Standard error                        +/-           0.016397709917

  e-n interaction                    (au) =        -304.091315001131
  Standard error                        +/-           0.206393779204

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           6.222088663373
  Standard error                        +/-           0.624720358881

  Maximum distance from origin       (au) =           8.066643026950

  Particles affected per move       (%) :  99.0752


 Time taken in block    : : :       64.8552


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

 Acceptance ratio <level 1>        (%)  =  52.0824
 Acceptance ratio <levels 1-2>     (%)  =  49.8811
 Diffusion constant           (Bohr^2)  = 8.1702E-03
 Correlation time              (steps)  = 7.0403E+00 +- 5.4469E-01
 Efficiency               (au^-2 s^-1)  = 7.8201E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.420217008744
  Standard error                        +/-           0.005300677109

  Kinetic energy KEI (used in Total) (au) =         110.517152094861
  Standard error                        +/-           0.226644443951

  Kinetic energy TI                  (au) =         109.790226111421
  Standard error                        +/-           0.137838068990

  Kinetic energy FISQ                (au) =         109.063300127980
  Standard error                        +/-           0.154407648078

  Potential energy                   (au) =        -243.561351669299
  Standard error                        +/-           0.225542746638

  e-e interaction                    (au) =          61.133482676310
  Standard error                        +/-           0.016687856018

  e-n interaction                    (au) =        -304.694834345609
  Standard error                        +/-           0.230298155262

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           5.611307099636
  Standard error                        +/-           0.358154648985

  Maximum distance from origin       (au) =           8.854534335180

  Particles affected per move       (%) :  99.0623


 Time taken in block    : : :       64.7382


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

 Acceptance ratio <level 1>        (%)  =  52.0863
 Acceptance ratio <levels 1-2>     (%)  =  49.8891
 Diffusion constant           (Bohr^2)  = 8.1786E-03
 Correlation time              (steps)  = 6.7791E+00 +- 2.8444E-01
 Efficiency               (au^-2 s^-1)  = 9.0676E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.436589493719
  Standard error                        +/-           0.005108588080

  Kinetic energy KEI (used in Total) (au) =         110.138929241620
  Standard error                        +/-           0.212184853565

  Kinetic energy TI                  (au) =         109.444201529566
  Standard error                        +/-           0.125981129791

  Kinetic energy FISQ                (au) =         108.749473817513
  Standard error                        +/-           0.135806713207

  Potential energy                   (au) =        -243.199501301032
  Standard error                        +/-           0.211652346009

  e-e interaction                    (au) =          61.128431104517
  Standard error                        +/-           0.017139479241

  e-n interaction                    (au) =        -304.327932405550
  Standard error                        +/-           0.216937566347

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           5.012665394662
  Standard error                        +/-           0.661254341546

  Maximum distance from origin       (au) =           8.433080881256

  Particles affected per move       (%) :  99.0493


 Time taken in block    : : :       64.9081


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

 Acceptance ratio <level 1>        (%)  =  52.0613
 Acceptance ratio <levels 1-2>     (%)  =  49.8673
 Diffusion constant           (Bohr^2)  = 8.1514E-03
 Correlation time              (steps)  = 5.0666E+00 +- 1.1132E-01
 Efficiency               (au^-2 s^-1)  = 8.2735E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.441367548191
  Standard error                        +/-           0.006062591032

  Kinetic energy KEI (used in Total) (au) =         110.139661811339
  Standard error                        +/-           0.209350909851

  Kinetic energy TI                  (au) =         109.666970985699
  Standard error                        +/-           0.147027680182

  Kinetic energy FISQ                (au) =         109.194280160061
  Standard error                        +/-           0.206140585563

  Potential energy                   (au) =        -243.205011925224
  Standard error                        +/-           0.208538075029

  e-e interaction                    (au) =          61.222719269865
  Standard error                        +/-           0.016588994857

  e-n interaction                    (au) =        -304.427731195088
  Standard error                        +/-           0.213400031478

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           7.361113242165
  Standard error                        +/-           2.024219137716

  Maximum distance from origin       (au) =           8.182889172122

  Particles affected per move       (%) :  99.1100


 Time taken in block    : : :       64.8161


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

 Acceptance ratio <level 1>        (%)  =  52.0659
 Acceptance ratio <levels 1-2>     (%)  =  49.8762
 Diffusion constant           (Bohr^2)  = 8.1501E-03
 Correlation time              (steps)  = 6.1747E+00 +- 2.1059E-01
 Efficiency               (au^-2 s^-1)  = 1.1714E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.447718213961
  Standard error                        +/-           0.004467310417

  Kinetic energy KEI (used in Total) (au) =         109.440610946430
  Standard error                        +/-           0.213826468933

  Kinetic energy TI                  (au) =         109.383567122100
  Standard error                        +/-           0.152455736872

  Kinetic energy FISQ                (au) =         109.326523297770
  Standard error                        +/-           0.218277771688

  Potential energy                   (au) =        -242.512311726084
  Standard error                        +/-           0.213762656470

  e-e interaction                    (au) =          61.139197647477
  Standard error                        +/-           0.016445084711

  e-n interaction                    (au) =        -303.651509373562
  Standard error                        +/-           0.218042627049

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           4.270202787988
  Standard error                        +/-           0.277528128224

  Maximum distance from origin       (au) =           8.027481279254

  Particles affected per move       (%) :  99.0593


 Time taken in block    : : :       64.7532


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

 Acceptance ratio <level 1>        (%)  =  52.1000
 Acceptance ratio <levels 1-2>     (%)  =  49.9008
 Diffusion constant           (Bohr^2)  = 8.2032E-03
 Correlation time              (steps)  = 7.9212E+00 +- 4.9879E-01
 Efficiency               (au^-2 s^-1)  = 9.9155E+00
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.538564651702
  Standard error                        +/-           0.014050226132

  Kinetic energy KEI (used in Total) (au) =         108.788630306418
  Standard error                        +/-           0.224052330162

  Kinetic energy TI                  (au) =         109.076547755877
  Standard error                        +/-           0.176547272402

  Kinetic energy FISQ                (au) =         109.364465205336
  Standard error                        +/-           0.275398383999

  Potential energy                   (au) =        -241.951177523814
  Standard error                        +/-           0.228416477339

  e-e interaction                    (au) =          61.140427707754
  Standard error                        +/-           0.016190441423

  e-n interaction                    (au) =        -303.091605231568
  Standard error                        +/-           0.232137340448

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =          39.329519402625
  Standard error                        +/-           5.817124888415

  Maximum distance from origin       (au) =          10.758973818513

  Particles affected per move       (%) :  99.0791


 Time taken in block    : : :       64.7451


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

 Acceptance ratio <level 1>        (%)  =  52.0923
 Acceptance ratio <levels 1-2>     (%)  =  49.8989
 Diffusion constant           (Bohr^2)  = 8.1919E-03
 Correlation time              (steps)  = 4.9412E+00 +- 1.3838E-01
 Efficiency               (au^-2 s^-1)  = 1.9838E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.444174892461
  Standard error                        +/-           0.003964802829

  Kinetic energy KEI (used in Total) (au) =         110.194670485309
  Standard error                        +/-           0.198642557704

  Kinetic energy TI                  (au) =         109.681745213862
  Standard error                        +/-           0.139651290694

  Kinetic energy FISQ                (au) =         109.168819942416
  Standard error                        +/-           0.192012174661

  Potential energy                   (au) =        -243.262827943463
  Standard error                        +/-           0.198635371086

  e-e interaction                    (au) =          61.134375687540
  Standard error                        +/-           0.016874410872

  e-n interaction                    (au) =        -304.397203631003
  Standard error                        +/-           0.203395689213

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.150469943429
  Standard error                        +/-           0.121872181591

  Maximum distance from origin       (au) =           9.029124632736

  Particles affected per move       (%) :  99.0662


 Time taken in block    : : :       64.7621


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

 Acceptance ratio <level 1>        (%)  =  52.0536
 Acceptance ratio <levels 1-2>     (%)  =  49.8646
 Diffusion constant           (Bohr^2)  = 8.1410E-03
 Correlation time              (steps)  = 5.0008E+00 +- 1.6718E-01
 Efficiency               (au^-2 s^-1)  = 1.8419E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.448694606521
  Standard error                        +/-           0.004108729008

  Kinetic energy KEI (used in Total) (au) =         110.999307931098
  Standard error                        +/-           0.208164852819

  Kinetic energy TI                  (au) =         110.210123298281
  Standard error                        +/-           0.172241014285

  Kinetic energy FISQ                (au) =         109.420938665464
  Standard error                        +/-           0.277849040956

  Potential energy                   (au) =        -244.071985103313
  Standard error                        +/-           0.208307025001

  e-e interaction                    (au) =          61.230347161497
  Standard error                        +/-           0.017053494877

  e-n interaction                    (au) =        -305.302332264809
  Standard error                        +/-           0.213011856428

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.351147147164
  Standard error                        +/-           0.114821519177

  Maximum distance from origin       (au) =           8.164374930152

  Particles affected per move       (%) :  99.0641


 Time taken in block    : : :       64.7942

 =========================================================================
 FINAL RESULT:

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.454088018944 +/- 0.002042828195      No correction
 -109.454088018944 +/- 0.004940368367      Correlation time method
 -109.454088018945 +/- 0.006878658831      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 8.309303481617 +- 3.470310813792

 =========================================================================


 *     *     *     *     *     *     *     *     *     *     *     *

 ================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 2
 ================================================

 Energy minimization configuration
 =================================

 Energy minimization internal setup:
 ---------------------------------------------------
 Optimize                       :  energy
 Target function                :  energy + 3*error
 xi parameter for semiorthog.   :  1.000000
 Weights in corr. sampling      :  yes
 Matrix regularization          :  normalized basis
 H matrix manipulation          :  on
 ---------------------------------------------------

 There are 167 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 16
 Number of configurations per node                     : 1250
 Total number of configurations                        : 20000

 Stored VMC result suggests minimum energy of -126.043790747194 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               167
 No. of configurations (C)      :             20000
 ---------------------------------------------------
 Configuration storage          :           410 KiB
 Vectors of size C              :           332 KiB
 Matrices of size P^2           :          1.29 MiB
 ---------------------------------------------------
 Total memory required per node :          2.01 MiB
 ---------------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.3124346E-01*     1.90334331E-04     9.98496189E-04    -3.34074848E-03
    -1.06461014E-02    -2.07182307E-02    -3.31729980E-02    -4.66624849E-02
    -5.85487400E-02     8.3124346E-01*     1.94233428E-03     4.40726545E-04
    -3.90782070E-03    -9.96858899E-03    -1.56076350E-02    -1.56495046E-02
    -7.10419747E-05     4.77393275E-02     1.53000047E-01 Bm  3.6821602E+00*
    -1.54594437E-04    -6.77837073E-05    -2.65217046E-05    -1.02340832E-05
    -3.74743578E-06 BP  3.5999621E+00*     4.76944398E-05     2.22224242E-05
     3.12508137E-05     1.40394317E-05    -1.74569755E-04     8.01136482E-05
     2.68881869E-05     1.25254725E-05     6.28397563E-06     5.35099231E-06
     2.09778289E-06     3.65585079E-04    -2.06155465E-04    -7.35657689E-05
    -1.07913114E-05     1.05310119E-05     7.83372271E-06     2.41291617E-06
     1.27267812E-06     7.42552438E-08    -1.46060463E-07    -6.75702866E-05
    -1.90696607E-04    -3.75304916E-05    -3.55043123E-06    -9.06780227E-08
     6.88940637E-07     1.21620562E-07     9.06466565E-08    -4.36881447E-07
    -2.57967906E-07    -3.52995177E-06    -5.95752406E-07    -3.03463212E-05
    -1.13625468E-05    -2.94728557E-05    -1.18486518E-05     1.13248720E-06
    -5.01753078E-05     4.23434757E-06    -7.32818915E-06     6.72300747E-07
     3.70078012E-06    -4.68605540E-06    -1.59351894E-06    -3.01479162E-06
    -7.63806017E-07    -4.84918689E-06    -1.93334501E-06     4.25144822E-07
    -2.41213748E-05    -2.21973214E-06     2.01300220E-05    -3.74406058E-07
    -3.87073187E-06     1.75813770E-06    -1.20163238E-06    -3.47539230E-07
    -1.72285621E-06    -7.06692613E-07 BA  1.1000000E-08*     1.1000000E-08*
 Ju  4.4847138E+00*     3.79361564E-03     1.30561554E-03    -2.28404427E-03
     2.08742133E-03    -7.39184105E-04     8.77691832E-05     9.18951203E-06
    -1.97715373E-06     6.68597248E-03     1.06478549E-03    -2.07425275E-03
     2.05297789E-03    -7.79564129E-04     1.02861461E-04     1.16003738E-05
    -2.68708798E-06 JX  4.8855256E+00*    -1.81278598E-02     2.14530480E-03
    -2.86283123E-03     6.41556683E-03    -3.45846075E-03     3.36623992E-04
     1.37290376E-04    -2.57236020E-05 Jf  2.9241530E+00*    -1.78789930E-04
    -1.39457381E-03    -1.68682143E-04     1.94407548E-03    -9.09580891E-04
     4.16992527E-04     1.83742321E-03    -1.30792076E-03    -1.67046200E-04
    -6.86244551E-04     2.03712489E-03    -4.58843074E-04    -2.58353055E-03
     4.85022328E-04     2.40411417E-03    -2.03941765E-04    -6.95700367E-05
     4.53387975E-04    -5.18744984E-04    -2.34836001E-04     2.27131569E-03
    -7.64434700E-04     6.98684984E-05     3.89293987E-04    -1.41142159E-04
     7.32747115E-05    -6.97233912E-05    -4.20055154E-03     1.74307377E-03
     4.43002932E-03    -1.42304028E-03     1.69427122E-04     5.16476030E-03
     1.24077097E-03    -1.21484159E-03    -7.83679426E-04     2.80722774E-03
    -3.65204618E-04    -1.61458241E-03     7.05871449E-04    -6.63904522E-04
     3.30410229E-04    -7.77385486E-05     1.98526749E-03    -2.17693968E-03
     5.02530711E-04     3.31653436E-03    -1.02458414E-03     2.15729707E-05
     6.34606700E-04    -1.59157595E-04     5.53440785E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.483076442472
                       Error (a.u.) : 2.927548346540503E-002
                    Variance (a.u.) : 17.1410786426641

 Computing derivatives.
  [CPU time: 1m elapsed, 2m16s remaining]
 Done. [total CPU time: 3m17s]

 Performing matrix algebra.
  Found 2 parameters with negligible derivatives.
  Found 2 singularities inverting S (stage 1).
  Found 2 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 17s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  8.31243459E-01     1.90334331E-04     9.98496189E-04    -3.34074848E-03
    -1.06461014E-02    -2.07182307E-02    -3.31729980E-02    -4.66624849E-02
    -5.85487400E-02     8.31243459E-01     1.94233428E-03     4.40726545E-04
    -3.90782070E-03    -9.96858899E-03    -1.56076350E-02    -1.56495046E-02
    -7.10419747E-05     4.77393275E-02     1.53000047E-01 Bm  3.68216019E+00
    -1.54594437E-04    -6.77837073E-05    -2.65217046E-05    -1.02340832E-05
    -3.74743578E-06 BP  3.59996205E+00     4.76944398E-05     2.22224242E-05
     3.12508137E-05     1.40394317E-05    -1.74569755E-04     8.01136482E-05
     2.68881869E-05     1.25254725E-05     6.28397563E-06     5.35099231E-06
     2.09778289E-06     3.65585079E-04    -2.06155465E-04    -7.35657689E-05
    -1.07913114E-05     1.05310119E-05     7.83372271E-06     2.41291617E-06
     1.27267812E-06     7.42552438E-08    -1.46060463E-07    -6.75702866E-05
    -1.90696607E-04    -3.75304916E-05    -3.55043123E-06    -9.06780227E-08
     6.88940637E-07     1.21620562E-07     9.06466565E-08    -4.36881447E-07
    -2.57967906E-07    -3.52995177E-06    -5.95752406E-07    -3.03463212E-05
    -1.13625468E-05    -2.94728557E-05    -1.18486518E-05     1.13248720E-06
    -5.01753078E-05     4.23434757E-06    -7.32818915E-06     6.72300747E-07
     3.70078012E-06    -4.68605540E-06    -1.59351894E-06    -3.01479162E-06
    -7.63806017E-07    -4.84918689E-06    -1.93334501E-06     4.25144822E-07
    -2.41213748E-05    -2.21973214E-06     2.01300220E-05    -3.74406058E-07
    -3.87073187E-06     1.75813770E-06    -1.20163238E-06    -3.47539230E-07
    -1.72285621E-06    -7.06692613E-07 BA  1.10000000E-08     1.10000000E-08
 Ju  4.48471377E+00     3.79361564E-03     1.30561554E-03    -2.28404427E-03
     2.08742133E-03    -7.39184105E-04     8.77691832E-05     9.18951203E-06
    -1.97715373E-06     6.68597248E-03     1.06478549E-03    -2.07425275E-03
     2.05297789E-03    -7.79564129E-04     1.02861461E-04     1.16003738E-05
    -2.68708798E-06 JX  4.88552557E+00    -1.81278598E-02     2.14530480E-03
    -2.86283123E-03     6.41556683E-03    -3.45846075E-03     3.36623992E-04
     1.37290376E-04    -2.57236020E-05 Jf  2.92415298E+00    -1.78789930E-04
    -1.39457381E-03    -1.68682143E-04     1.94407548E-03    -9.09580891E-04
     4.16992527E-04     1.83742321E-03    -1.30792076E-03    -1.67046200E-04
    -6.86244551E-04     2.03712489E-03    -4.58843074E-04    -2.58353055E-03
     4.85022328E-04     2.40411417E-03    -2.03941765E-04    -6.95700367E-05
     4.53387975E-04    -5.18744984E-04    -2.34836001E-04     2.27131569E-03
    -7.64434700E-04     6.98684984E-05     3.89293987E-04    -1.41142159E-04
     7.32747115E-05    -6.97233912E-05    -4.20055154E-03     1.74307377E-03
     4.43002932E-03    -1.42304028E-03     1.69427122E-04     5.16476030E-03
     1.24077097E-03    -1.21484159E-03    -7.83679426E-04     2.80722774E-03
    -3.65204618E-04    -1.61458241E-03     7.05871449E-04    -6.63904522E-04
     3.30410229E-04    -7.77385486E-05     1.98526749E-03    -2.17693968E-03
     5.02530711E-04     3.31653436E-03    -1.02458414E-03     2.15729707E-05
     6.34606700E-04    -1.59157595E-04     5.53440785E-05

                      Energy (a.u.) : -109.483076442472
                       Error (a.u.) : 2.927548346540503E-002
                    Variance (a.u.) : 17.1410786426641

 Writing parameters to correlation.out.2.

 Criterion for convergence satisfied.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 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            4          3
 2            3          4
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (5000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  1.0507E-01
 Done. [total CPU time: 7s]

 Kinetic energy check performed.
  Slater determinants - gradient: optimal, Laplacian: optimal.
  Jastrow factor - gradient: optimal, Laplacian: good.
 End of report.

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  52.2774
 Acceptance ratio <levels 1-2>     (%)  =  50.0822
 Diffusion constant           (Bohr^2)  = 8.0859E-03
 Correlation time              (steps)  = 5.0396E+00 +- 1.5754E-01
 Efficiency               (au^-2 s^-1)  = 7.5436E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.440550667244
  Standard error                        +/-           0.006429175943

  Kinetic energy KEI (used in Total) (au) =         110.872766101366
  Standard error                        +/-           0.216261780136

  Kinetic energy TI                  (au) =         110.049552546856
  Standard error                        +/-           0.159405442204

  Kinetic energy FISQ                (au) =         109.226338992346
  Standard error                        +/-           0.233938117815

  Potential energy                   (au) =        -243.937299334305
  Standard error                        +/-           0.215182329376

  e-e interaction                    (au) =          61.241489101278
  Standard error                        +/-           0.016437512700

  e-n interaction                    (au) =        -305.178788435581
  Standard error                        +/-           0.220270363611

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           8.119989252512
  Standard error                        +/-           1.377078860769

  Maximum distance from origin       (au) =           9.187564204974

  Particles affected per move       (%) :  99.0685


 Time taken in block    : : :       64.7892


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

 Acceptance ratio <level 1>        (%)  =  52.2689
 Acceptance ratio <levels 1-2>     (%)  =  50.0796
 Diffusion constant           (Bohr^2)  = 8.0883E-03
 Correlation time              (steps)  = 4.8310E+00 +- 1.0443E-01
 Efficiency               (au^-2 s^-1)  = 1.3316E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.454732875053
  Standard error                        +/-           0.004887343176

  Kinetic energy KEI (used in Total) (au) =         109.509365247898
  Standard error                        +/-           0.208256270516

  Kinetic energy TI                  (au) =         109.242668358952
  Standard error                        +/-           0.141051316784

  Kinetic energy FISQ                (au) =         108.975971470006
  Standard error                        +/-           0.191477989899

  Potential energy                   (au) =        -242.588080688645
  Standard error                        +/-           0.208645866851

  e-e interaction                    (au) =          61.260277431501
  Standard error                        +/-           0.017163983803

  e-n interaction                    (au) =        -303.848358120146
  Standard error                        +/-           0.213996441261

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           4.758539227140
  Standard error                        +/-           0.518848362710

  Maximum distance from origin       (au) =           8.752954604736

  Particles affected per move       (%) :  99.0836


 Time taken in block    : : :       65.3351


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

 Acceptance ratio <level 1>        (%)  =  52.3306
 Acceptance ratio <levels 1-2>     (%)  =  50.1386
 Diffusion constant           (Bohr^2)  = 8.0652E-03
 Correlation time              (steps)  = 3.9870E+00 +- 6.6393E-02
 Efficiency               (au^-2 s^-1)  = 2.7097E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.442617016788
  Standard error                        +/-           0.003757436104

  Kinetic energy KEI (used in Total) (au) =         109.443223732090
  Standard error                        +/-           0.199280097509

  Kinetic energy TI                  (au) =         109.550299751547
  Standard error                        +/-           0.152880594300

  Kinetic energy FISQ                (au) =         109.657375771004
  Standard error                        +/-           0.234670037039

  Potential energy                   (au) =        -242.509823314571
  Standard error                        +/-           0.199102978988

  e-e interaction                    (au) =          61.199953984249
  Standard error                        +/-           0.016459188554

  e-n interaction                    (au) =        -303.709777298820
  Standard error                        +/-           0.203932889651

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.853114976529
  Standard error                        +/-           0.110601990727

  Maximum distance from origin       (au) =           8.164888176556

  Particles affected per move       (%) :  99.0782


 Time taken in block    : : :       64.8851


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

 Acceptance ratio <level 1>        (%)  =  52.3160
 Acceptance ratio <levels 1-2>     (%)  =  50.1214
 Diffusion constant           (Bohr^2)  = 8.0582E-03
 Correlation time              (steps)  = 4.2687E+00 +- 8.3852E-02
 Efficiency               (au^-2 s^-1)  = 1.8380E+00
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.313553184404
  Standard error                        +/-           0.044307942002

  Kinetic energy KEI (used in Total) (au) =         111.415615633521
  Standard error                        +/-           0.323320579676

  Kinetic energy TI                  (au) =         110.308305762362
  Standard error                        +/-           0.195881707362

  Kinetic energy FISQ                (au) =         109.200995891203
  Standard error                        +/-           0.220485520122

  Potential energy                   (au) =        -244.353151383618
  Standard error                        +/-           0.306958064631

  e-e interaction                    (au) =          61.201299412068
  Standard error                        +/-           0.016881574045

  e-n interaction                    (au) =        -305.554450795685
  Standard error                        +/-           0.310546332382

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =         392.656472892631
  Standard error                        +/-         134.675384849410

  Maximum distance from origin       (au) =           9.945217635251

  Particles affected per move       (%) :  99.0583


 Time taken in block    : : :       64.9210


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

 Acceptance ratio <level 1>        (%)  =  52.3123
 Acceptance ratio <levels 1-2>     (%)  =  50.1217
 Diffusion constant           (Bohr^2)  = 8.1047E-03
 Correlation time              (steps)  = 4.9815E+00 +- 1.1070E-01
 Efficiency               (au^-2 s^-1)  = 4.4361E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.445377444051
  Standard error                        +/-           0.008374076588

  Kinetic energy KEI (used in Total) (au) =         109.534266936819
  Standard error                        +/-           0.210249518413

  Kinetic energy TI                  (au) =         109.985756124780
  Standard error                        +/-           0.297598112218

  Kinetic energy FISQ                (au) =         110.437245312739
  Standard error                        +/-           0.557911673899

  Potential energy                   (au) =        -242.603626946565
  Standard error                        +/-           0.210373535902

  e-e interaction                    (au) =          61.186951756044
  Standard error                        +/-           0.016744117836

  e-n interaction                    (au) =        -303.790578702608
  Standard error                        +/-           0.214486035030

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =          13.974379823959
  Standard error                        +/-           2.115891344805

  Maximum distance from origin       (au) =           8.842921252887

  Particles affected per move       (%) :  99.0694


 Time taken in block    : : :       64.7642


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

 Acceptance ratio <level 1>        (%)  =  52.3573
 Acceptance ratio <levels 1-2>     (%)  =  50.1623
 Diffusion constant           (Bohr^2)  = 8.0651E-03
 Correlation time              (steps)  = 4.6660E+00 +- 1.2029E-01
 Efficiency               (au^-2 s^-1)  = 1.4855E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.456680499768
  Standard error                        +/-           0.004692278302

  Kinetic energy KEI (used in Total) (au) =         107.579075722610
  Standard error                        +/-           0.189733347154

  Kinetic energy TI                  (au) =         108.703618179258
  Standard error                        +/-           0.189775520194

  Kinetic energy FISQ                (au) =         109.828160635906
  Standard error                        +/-           0.328772682926

  Potential energy                   (au) =        -240.659738788072
  Standard error                        +/-           0.189908253117

  e-e interaction                    (au) =          61.113000115008
  Standard error                        +/-           0.016499513935

  e-n interaction                    (au) =        -301.772738903079
  Standard error                        +/-           0.195239360280

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           4.454950568905
  Standard error                        +/-           0.647996262797

  Maximum distance from origin       (au) =           7.894137548603

  Particles affected per move       (%) :  99.0336


 Time taken in block    : : :       64.7681


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

 Acceptance ratio <level 1>        (%)  =  52.3111
 Acceptance ratio <levels 1-2>     (%)  =  50.1147
 Diffusion constant           (Bohr^2)  = 8.0882E-03
 Correlation time              (steps)  = 3.9949E+00 +- 7.1449E-02
 Efficiency               (au^-2 s^-1)  = 3.2280E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.453926718165
  Standard error                        +/-           0.003477979708

  Kinetic energy KEI (used in Total) (au) =         107.031959906688
  Standard error                        +/-           0.181130279792

  Kinetic energy TI                  (au) =         108.117704066429
  Standard error                        +/-           0.139076125322

  Kinetic energy FISQ                (au) =         109.203448226170
  Standard error                        +/-           0.212180313598

  Potential energy                   (au) =        -240.109869190547
  Standard error                        +/-           0.180901718944

  e-e interaction                    (au) =          61.185706536807
  Standard error                        +/-           0.016529848424

  e-n interaction                    (au) =        -301.295575727353
  Standard error                        +/-           0.186740951224

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.395762319806
  Standard error                        +/-           0.150375809746

  Maximum distance from origin       (au) =           8.524601996439

  Particles affected per move       (%) :  99.0854


 Time taken in block    : : :       64.7362


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

 Acceptance ratio <level 1>        (%)  =  52.3330
 Acceptance ratio <levels 1-2>     (%)  =  50.1400
 Diffusion constant           (Bohr^2)  = 8.0642E-03
 Correlation time              (steps)  = 4.2593E+00 +- 1.0583E-01
 Efficiency               (au^-2 s^-1)  = 2.2497E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.444352812367
  Standard error                        +/-           0.004020750510

  Kinetic energy KEI (used in Total) (au) =         107.976957746437
  Standard error                        +/-           0.194009910068

  Kinetic energy TI                  (au) =         108.583837596533
  Standard error                        +/-           0.131458673015

  Kinetic energy FISQ                (au) =         109.190717446629
  Standard error                        +/-           0.179432201521

  Potential energy                   (au) =        -241.045293124497
  Standard error                        +/-           0.193981588846

  e-e interaction                    (au) =          61.162882300588
  Standard error                        +/-           0.017063738535

  e-n interaction                    (au) =        -302.208175425085
  Standard error                        +/-           0.198523501292

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.225232994403
  Standard error                        +/-           0.341984587773

  Maximum distance from origin       (au) =           8.781327759174

  Particles affected per move       (%) :  99.0489


 Time taken in block    : : :       64.7152


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

 Acceptance ratio <level 1>        (%)  =  52.3101
 Acceptance ratio <levels 1-2>     (%)  =  50.1177
 Diffusion constant           (Bohr^2)  = 8.1149E-03
 Correlation time              (steps)  = 5.6349E+00 +- 1.7640E-01
 Efficiency               (au^-2 s^-1)  = 7.9600E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.430270398980
  Standard error                        +/-           0.005860346859

  Kinetic energy KEI (used in Total) (au) =         110.435891623072
  Standard error                        +/-           0.215923579789

  Kinetic energy TI                  (au) =         110.101011870593
  Standard error                        +/-           0.200255736643

  Kinetic energy FISQ                (au) =         109.766132118113
  Standard error                        +/-           0.335585678223

  Potential energy                   (au) =        -243.490144587746
  Standard error                        +/-           0.214878036693

  e-e interaction                    (au) =          61.175039101918
  Standard error                        +/-           0.016726310134

  e-n interaction                    (au) =        -304.665183689665
  Standard error                        +/-           0.219841839821

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           6.879080985699
  Standard error                        +/-           0.660157566871

  Maximum distance from origin       (au) =           8.925341530283

  Particles affected per move       (%) :  99.0991


 Time taken in block    : : :       64.8192


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

 Acceptance ratio <level 1>        (%)  =  52.3035
 Acceptance ratio <levels 1-2>     (%)  =  50.1060
 Diffusion constant           (Bohr^2)  = 8.0963E-03
 Correlation time              (steps)  = 4.2413E+00 +- 7.9790E-02
 Efficiency               (au^-2 s^-1)  = 2.3759E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.435299795042
  Standard error                        +/-           0.003895001482

  Kinetic energy KEI (used in Total) (au) =         109.786647884383
  Standard error                        +/-           0.202731971845

  Kinetic energy TI                  (au) =         109.615014487822
  Standard error                        +/-           0.142972460041

  Kinetic energy FISQ                (au) =         109.443381091261
  Standard error                        +/-           0.203926865694

  Potential energy                   (au) =        -242.845930245120
  Standard error                        +/-           0.202284951762

  e-e interaction                    (au) =          61.186706810532
  Standard error                        +/-           0.016606393038

  e-n interaction                    (au) =        -304.032637055652
  Standard error                        +/-           0.207840168950

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.066261611433
  Standard error                        +/-           0.124075321750

  Maximum distance from origin       (au) =           8.691373330387

  Particles affected per move       (%) :  99.0410


 Time taken in block    : : :       64.7271

 =========================================================================
 FINAL RESULT:

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.431736141186 +/- 0.004703746878      No correction
 -109.431736141186 +/- 0.010077901607      Correlation time method
 -109.431736141186 +/- 0.013222568942      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 44.238378465302 +- 38.728897909366

 =========================================================================


 *     *     *     *     *     *     *     *     *     *     *     *

 ================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 3
 ================================================

 Energy minimization configuration
 =================================

 Energy minimization internal setup:
 ---------------------------------------------------
 Optimize                       :  energy
 Target function                :  energy + 3*error
 xi parameter for semiorthog.   :  1.000000
 Weights in corr. sampling      :  yes
 Matrix regularization          :  normalized basis
 H matrix manipulation          :  on
 ---------------------------------------------------

 There are 167 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 16
 Number of configurations per node                     : 1250
 Total number of configurations                        : 20000

 Stored VMC result suggests minimum energy of -117.326389075516 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               167
 No. of configurations (C)      :             20000
 ---------------------------------------------------
 Configuration storage          :           410 KiB
 Vectors of size C              :           332 KiB
 Matrices of size P^2           :          1.29 MiB
 ---------------------------------------------------
 Total memory required per node :          2.01 MiB
 ---------------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.3124346E-01*     1.90334331E-04     9.98496189E-04    -3.34074848E-03
    -1.06461014E-02    -2.07182307E-02    -3.31729980E-02    -4.66624849E-02
    -5.85487400E-02     8.3124346E-01*     1.94233428E-03     4.40726545E-04
    -3.90782070E-03    -9.96858899E-03    -1.56076350E-02    -1.56495046E-02
    -7.10419747E-05     4.77393275E-02     1.53000047E-01 Bm  3.6821602E+00*
    -1.54594437E-04    -6.77837073E-05    -2.65217046E-05    -1.02340832E-05
    -3.74743578E-06 BP  3.5999621E+00*     4.76944398E-05     2.22224242E-05
     3.12508137E-05     1.40394317E-05    -1.74569755E-04     8.01136482E-05
     2.68881869E-05     1.25254725E-05     6.28397563E-06     5.35099231E-06
     2.09778289E-06     3.65585079E-04    -2.06155465E-04    -7.35657689E-05
    -1.07913114E-05     1.05310119E-05     7.83372271E-06     2.41291617E-06
     1.27267812E-06     7.42552438E-08    -1.46060463E-07    -6.75702866E-05
    -1.90696607E-04    -3.75304916E-05    -3.55043123E-06    -9.06780227E-08
     6.88940637E-07     1.21620562E-07     9.06466565E-08    -4.36881447E-07
    -2.57967906E-07    -3.52995177E-06    -5.95752406E-07    -3.03463212E-05
    -1.13625468E-05    -2.94728557E-05    -1.18486518E-05     1.13248720E-06
    -5.01753078E-05     4.23434757E-06    -7.32818915E-06     6.72300747E-07
     3.70078012E-06    -4.68605540E-06    -1.59351894E-06    -3.01479162E-06
    -7.63806017E-07    -4.84918689E-06    -1.93334501E-06     4.25144822E-07
    -2.41213748E-05    -2.21973214E-06     2.01300220E-05    -3.74406058E-07
    -3.87073187E-06     1.75813770E-06    -1.20163238E-06    -3.47539230E-07
    -1.72285621E-06    -7.06692613E-07 BA  1.1000000E-08*     1.1000000E-08*
 Ju  4.4847138E+00*     3.79361564E-03     1.30561554E-03    -2.28404427E-03
     2.08742133E-03    -7.39184105E-04     8.77691832E-05     9.18951203E-06
    -1.97715373E-06     6.68597248E-03     1.06478549E-03    -2.07425275E-03
     2.05297789E-03    -7.79564129E-04     1.02861461E-04     1.16003738E-05
    -2.68708798E-06 JX  4.8855256E+00*    -1.81278598E-02     2.14530480E-03
    -2.86283123E-03     6.41556683E-03    -3.45846075E-03     3.36623992E-04
     1.37290376E-04    -2.57236020E-05 Jf  2.9241530E+00*    -1.78789930E-04
    -1.39457381E-03    -1.68682143E-04     1.94407548E-03    -9.09580891E-04
     4.16992527E-04     1.83742321E-03    -1.30792076E-03    -1.67046200E-04
    -6.86244551E-04     2.03712489E-03    -4.58843074E-04    -2.58353055E-03
     4.85022328E-04     2.40411417E-03    -2.03941765E-04    -6.95700367E-05
     4.53387975E-04    -5.18744984E-04    -2.34836001E-04     2.27131569E-03
    -7.64434700E-04     6.98684984E-05     3.89293987E-04    -1.41142159E-04
     7.32747115E-05    -6.97233912E-05    -4.20055154E-03     1.74307377E-03
     4.43002932E-03    -1.42304028E-03     1.69427122E-04     5.16476030E-03
     1.24077097E-03    -1.21484159E-03    -7.83679426E-04     2.80722774E-03
    -3.65204618E-04    -1.61458241E-03     7.05871449E-04    -6.63904522E-04
     3.30410229E-04    -7.77385486E-05     1.98526749E-03    -2.17693968E-03
     5.02530711E-04     3.31653436E-03    -1.02458414E-03     2.15729707E-05
     6.34606700E-04    -1.59157595E-04     5.53440785E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.436224555750
                       Error (a.u.) : 1.394797209150980E-002
                    Variance (a.u.) : 3.89091850931072

 Computing derivatives.
  [CPU time: 1m elapsed, 2m17s remaining]
 Done. [total CPU time: 3m18s]

 Performing matrix algebra.
  Found 2 parameters with negligible derivatives.
  Found 2 singularities inverting S (stage 1).
  Found 2 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 16s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  8.31243459E-01     1.90334331E-04     9.98496189E-04    -3.34074848E-03
    -1.06461014E-02    -2.07182307E-02    -3.31729980E-02    -4.66624849E-02
    -5.85487400E-02     8.31243459E-01     1.94233428E-03     4.40726545E-04
    -3.90782070E-03    -9.96858899E-03    -1.56076350E-02    -1.56495046E-02
    -7.10419747E-05     4.77393275E-02     1.53000047E-01 Bm  3.68216019E+00
    -1.54594437E-04    -6.77837073E-05    -2.65217046E-05    -1.02340832E-05
    -3.74743578E-06 BP  3.59996205E+00     4.76944398E-05     2.22224242E-05
     3.12508137E-05     1.40394317E-05    -1.74569755E-04     8.01136482E-05
     2.68881869E-05     1.25254725E-05     6.28397563E-06     5.35099231E-06
     2.09778289E-06     3.65585079E-04    -2.06155465E-04    -7.35657689E-05
    -1.07913114E-05     1.05310119E-05     7.83372271E-06     2.41291617E-06
     1.27267812E-06     7.42552438E-08    -1.46060463E-07    -6.75702866E-05
    -1.90696607E-04    -3.75304916E-05    -3.55043123E-06    -9.06780227E-08
     6.88940637E-07     1.21620562E-07     9.06466565E-08    -4.36881447E-07
    -2.57967906E-07    -3.52995177E-06    -5.95752406E-07    -3.03463212E-05
    -1.13625468E-05    -2.94728557E-05    -1.18486518E-05     1.13248720E-06
    -5.01753078E-05     4.23434757E-06    -7.32818915E-06     6.72300747E-07
     3.70078012E-06    -4.68605540E-06    -1.59351894E-06    -3.01479162E-06
    -7.63806017E-07    -4.84918689E-06    -1.93334501E-06     4.25144822E-07
    -2.41213748E-05    -2.21973214E-06     2.01300220E-05    -3.74406058E-07
    -3.87073187E-06     1.75813770E-06    -1.20163238E-06    -3.47539230E-07
    -1.72285621E-06    -7.06692613E-07 BA  1.10000000E-08     1.10000000E-08
 Ju  4.48471377E+00     3.79361564E-03     1.30561554E-03    -2.28404427E-03
     2.08742133E-03    -7.39184105E-04     8.77691832E-05     9.18951203E-06
    -1.97715373E-06     6.68597248E-03     1.06478549E-03    -2.07425275E-03
     2.05297789E-03    -7.79564129E-04     1.02861461E-04     1.16003738E-05
    -2.68708798E-06 JX  4.88552557E+00    -1.81278598E-02     2.14530480E-03
    -2.86283123E-03     6.41556683E-03    -3.45846075E-03     3.36623992E-04
     1.37290376E-04    -2.57236020E-05 Jf  2.92415298E+00    -1.78789930E-04
    -1.39457381E-03    -1.68682143E-04     1.94407548E-03    -9.09580891E-04
     4.16992527E-04     1.83742321E-03    -1.30792076E-03    -1.67046200E-04
    -6.86244551E-04     2.03712489E-03    -4.58843074E-04    -2.58353055E-03
     4.85022328E-04     2.40411417E-03    -2.03941765E-04    -6.95700367E-05
     4.53387975E-04    -5.18744984E-04    -2.34836001E-04     2.27131569E-03
    -7.64434700E-04     6.98684984E-05     3.89293987E-04    -1.41142159E-04
     7.32747115E-05    -6.97233912E-05    -4.20055154E-03     1.74307377E-03
     4.43002932E-03    -1.42304028E-03     1.69427122E-04     5.16476030E-03
     1.24077097E-03    -1.21484159E-03    -7.83679426E-04     2.80722774E-03
    -3.65204618E-04    -1.61458241E-03     7.05871449E-04    -6.63904522E-04
     3.30410229E-04    -7.77385486E-05     1.98526749E-03    -2.17693968E-03
     5.02530711E-04     3.31653436E-03    -1.02458414E-03     2.15729707E-05
     6.34606700E-04    -1.59157595E-04     5.53440785E-05

                      Energy (a.u.) : -109.436224555750
                       Error (a.u.) : 1.394797209150980E-002
                    Variance (a.u.) : 3.89091850931072

 Writing parameters to correlation.out.3.

 Criterion for convergence satisfied.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 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            4          3
 2            3          4
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (5000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  1.0629E-01
 Done. [total CPU time: 7s]

 Kinetic energy check performed.
  Slater determinants - gradient: optimal, Laplacian: optimal.
  Jastrow factor - gradient: optimal, Laplacian: good.
 End of report.

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  52.1881
 Acceptance ratio <levels 1-2>     (%)  =  49.9977
 Diffusion constant           (Bohr^2)  = 8.1820E-03
 Correlation time              (steps)  = 4.0592E+00 +- 7.2792E-02
 Efficiency               (au^-2 s^-1)  = 2.9800E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.436384052809
  Standard error                        +/-           0.003501297316

  Kinetic energy KEI (used in Total) (au) =         109.277272309801
  Standard error                        +/-           0.196624754610

  Kinetic energy TI                  (au) =         109.241142165538
  Standard error                        +/-           0.145810305258

  Kinetic energy FISQ                (au) =         109.205012021275
  Standard error                        +/-           0.214461283397

  Potential energy                   (au) =        -242.337638928304
  Standard error                        +/-           0.196513264240

  e-e interaction                    (au) =          61.146959298402
  Standard error                        +/-           0.017151635369

  e-n interaction                    (au) =        -303.484598226706
  Standard error                        +/-           0.201909909384

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.551521246928
  Standard error                        +/-           0.058655911473

  Maximum distance from origin       (au) =           8.385462114355

  Particles affected per move       (%) :  99.0758


 Time taken in block    : : :       64.8003


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

 Acceptance ratio <level 1>        (%)  =  52.1788
 Acceptance ratio <levels 1-2>     (%)  =  49.9833
 Diffusion constant           (Bohr^2)  = 8.1512E-03
 Correlation time              (steps)  = 7.4467E+00 +- 5.5773E-01
 Efficiency               (au^-2 s^-1)  = 1.2802E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.460555258805
  Standard error                        +/-           0.004032552067

  Kinetic energy KEI (used in Total) (au) =         108.843236765125
  Standard error                        +/-           0.197684940462

  Kinetic energy TI                  (au) =         109.112592256645
  Standard error                        +/-           0.146676370073

  Kinetic energy FISQ                (au) =         109.381947748165
  Standard error                        +/-           0.217767352090

  Potential energy                   (au) =        -241.927774589624
  Standard error                        +/-           0.197680737112

  e-e interaction                    (au) =          61.184866416684
  Standard error                        +/-           0.017150316234

  e-n interaction                    (au) =        -303.112641006307
  Standard error                        +/-           0.203360508443

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.236198082819
  Standard error                        +/-           0.205348759452

  Maximum distance from origin       (au) =           9.236303948792

  Particles affected per move       (%) :  99.0761


 Time taken in block    : : :       64.8242


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

 Acceptance ratio <level 1>        (%)  =  52.1340
 Acceptance ratio <levels 1-2>     (%)  =  49.9328
 Diffusion constant           (Bohr^2)  = 8.1355E-03
 Correlation time              (steps)  = 5.3733E+00 +- 1.4210E-01
 Efficiency               (au^-2 s^-1)  = 1.8439E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.443728300100
  Standard error                        +/-           0.003914607461

  Kinetic energy KEI (used in Total) (au) =         110.300468923073
  Standard error                        +/-           0.204708103437

  Kinetic energy TI                  (au) =         109.919216253973
  Standard error                        +/-           0.162176044040

  Kinetic energy FISQ                (au) =         109.537963584874
  Standard error                        +/-           0.252544276994

  Potential energy                   (au) =        -243.368179788867
  Standard error                        +/-           0.204504059611

  e-e interaction                    (au) =          61.232077748628
  Standard error                        +/-           0.016582766686

  e-n interaction                    (au) =        -304.600257537494
  Standard error                        +/-           0.209343343849

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.110959531864
  Standard error                        +/-           0.109340409852

  Maximum distance from origin       (au) =           9.244435404030

  Particles affected per move       (%) :  99.0532


 Time taken in block    : : :       64.8882


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

 Acceptance ratio <level 1>        (%)  =  52.1630
 Acceptance ratio <levels 1-2>     (%)  =  49.9697
 Diffusion constant           (Bohr^2)  = 8.1578E-03
 Correlation time              (steps)  = 5.1105E+00 +- 1.1045E-01
 Efficiency               (au^-2 s^-1)  = 1.6835E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.422164829551
  Standard error                        +/-           0.004174054294

  Kinetic energy KEI (used in Total) (au) =         109.471100936489
  Standard error                        +/-           0.209610520837

  Kinetic energy TI                  (au) =         109.362331870998
  Standard error                        +/-           0.143647509457

  Kinetic energy FISQ                (au) =         109.253562805507
  Standard error                        +/-           0.197920121653

  Potential energy                   (au) =        -242.517248331733
  Standard error                        +/-           0.209027990907

  e-e interaction                    (au) =          61.185649871479
  Standard error                        +/-           0.016324609881

  e-n interaction                    (au) =        -303.702898203213
  Standard error                        +/-           0.213793312890

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.590487831812
  Standard error                        +/-           0.167323491476

  Maximum distance from origin       (au) =           9.927731732635

  Particles affected per move       (%) :  99.0754


 Time taken in block    : : :       64.7441


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

 Acceptance ratio <level 1>        (%)  =  52.1643
 Acceptance ratio <levels 1-2>     (%)  =  49.9742
 Diffusion constant           (Bohr^2)  = 8.1388E-03
 Correlation time              (steps)  = 4.7990E+00 +- 1.4985E-01
 Efficiency               (au^-2 s^-1)  = 3.2097E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.449672134944
  Standard error                        +/-           0.010036952125

  Kinetic energy KEI (used in Total) (au) =         110.656232989485
  Standard error                        +/-           0.212466815079

  Kinetic energy TI                  (au) =         109.953997137494
  Standard error                        +/-           0.185105602387

  Kinetic energy FISQ                (au) =         109.251761285504
  Standard error                        +/-           0.302035216955

  Potential energy                   (au) =        -243.729887690123
  Standard error                        +/-           0.211740019894

  e-e interaction                    (au) =          61.123670394733
  Standard error                        +/-           0.016539479444

  e-n interaction                    (au) =        -304.853558084856
  Standard error                        +/-           0.216351085017

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =          20.076361529044
  Standard error                        +/-           5.239670413666

  Maximum distance from origin       (au) =           7.965668162358

  Particles affected per move       (%) :  99.0444


 Time taken in block    : : :       64.6731


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

 Acceptance ratio <level 1>        (%)  =  52.1406
 Acceptance ratio <levels 1-2>     (%)  =  49.9474
 Diffusion constant           (Bohr^2)  = 8.1296E-03
 Correlation time              (steps)  = 4.7060E+00 +- 1.0342E-01
 Efficiency               (au^-2 s^-1)  = 2.4590E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.455611925265
  Standard error                        +/-           0.003670800581

  Kinetic energy KEI (used in Total) (au) =         109.238058675271
  Standard error                        +/-           0.186888279526

  Kinetic energy TI                  (au) =         109.375979823909
  Standard error                        +/-           0.191311231780

  Kinetic energy FISQ                (au) =         109.513900972548
  Standard error                        +/-           0.335955663352

  Potential energy                   (au) =        -242.317653166230
  Standard error                        +/-           0.186669871778

  e-e interaction                    (au) =          61.207977927928
  Standard error                        +/-           0.016257019252

  e-n interaction                    (au) =        -303.525631094158
  Standard error                        +/-           0.191809488412

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.665830356347
  Standard error                        +/-           0.073511499918

  Maximum distance from origin       (au) =           9.453241647704

  Particles affected per move       (%) :  99.1011


 Time taken in block    : : :       64.8323


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

 Acceptance ratio <level 1>        (%)  =  52.1409
 Acceptance ratio <levels 1-2>     (%)  =  49.9433
 Diffusion constant           (Bohr^2)  = 8.1399E-03
 Correlation time              (steps)  = 4.4302E+00 +- 8.6871E-02
 Efficiency               (au^-2 s^-1)  = 3.3736E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.429114114021
  Standard error                        +/-           0.010168166940

  Kinetic energy KEI (used in Total) (au) =         108.019390855244
  Standard error                        +/-           0.213955482249

  Kinetic energy TI                  (au) =         109.447448841403
  Standard error                        +/-           0.796561027150

  Kinetic energy FISQ                (au) =         110.875506827562
  Standard error                        +/-           1.580246590694

  Potential energy                   (au) =        -241.072487534960
  Standard error                        +/-           0.212425003163

  e-e interaction                    (au) =          61.205110762569
  Standard error                        +/-           0.016489187612

  e-n interaction                    (au) =        -302.277598297528
  Standard error                        +/-           0.216888387600

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =          20.704923225820
  Standard error                        +/-           5.434605111658

  Maximum distance from origin       (au) =          10.804381782068

  Particles affected per move       (%) :  99.0785


 Time taken in block    : : :       64.6311


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

 Acceptance ratio <level 1>        (%)  =  52.1250
 Acceptance ratio <levels 1-2>     (%)  =  49.9332
 Diffusion constant           (Bohr^2)  = 8.1569E-03
 Correlation time              (steps)  = 5.7437E+00 +- 2.2862E-01
 Efficiency               (au^-2 s^-1)  = 9.1649E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.445926097266
  Standard error                        +/-           0.005413612839

  Kinetic energy KEI (used in Total) (au) =         108.662872137535
  Standard error                        +/-           0.197365617027

  Kinetic energy TI                  (au) =         108.889426370677
  Standard error                        +/-           0.127914476960

  Kinetic energy FISQ                (au) =         109.115980603820
  Standard error                        +/-           0.165585632131

  Potential energy                   (au) =        -241.732780800495
  Standard error                        +/-           0.196680576503

  e-e interaction                    (au) =          61.186272363662
  Standard error                        +/-           0.016877599833

  e-n interaction                    (au) =        -302.919053164156
  Standard error                        +/-           0.201219807117

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           5.867965153860
  Standard error                        +/-           1.216560579374

  Maximum distance from origin       (au) =           8.762290950254

  Particles affected per move       (%) :  99.1038


 Time taken in block    : : :       64.7473


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

 Acceptance ratio <level 1>        (%)  =  52.1506
 Acceptance ratio <levels 1-2>     (%)  =  49.9562
 Diffusion constant           (Bohr^2)  = 8.1525E-03
 Correlation time              (steps)  = 8.2055E+00 +- 3.4461E-01
 Efficiency               (au^-2 s^-1)  = 3.7346E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.483713278704
  Standard error                        +/-           0.007139027946

  Kinetic energy KEI (used in Total) (au) =         111.232277543625
  Standard error                        +/-           0.231860183585

  Kinetic energy TI                  (au) =         110.285000008667
  Standard error                        +/-           0.180023630677

  Kinetic energy FISQ                (au) =         109.337722473709
  Standard error                        +/-           0.275054742221

  Potential energy                   (au) =        -244.339973388024
  Standard error                        +/-           0.233023228481

  e-e interaction                    (au) =          61.174656319785
  Standard error                        +/-           0.016390619363

  e-n interaction                    (au) =        -305.514629707808
  Standard error                        +/-           0.237349329744

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =          10.085179526925
  Standard error                        +/-           1.006253805244

  Maximum distance from origin       (au) =          10.830974956027

  Particles affected per move       (%) :  99.0898


 Time taken in block    : : :       64.7141


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

 Acceptance ratio <level 1>        (%)  =  52.1705
 Acceptance ratio <levels 1-2>     (%)  =  49.9765
 Diffusion constant           (Bohr^2)  = 8.1420E-03
 Correlation time              (steps)  = 4.9184E+00 +- 1.4515E-01
 Efficiency               (au^-2 s^-1)  = 1.3811E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.434924144627
  Standard error                        +/-           0.004772765945

  Kinetic energy KEI (used in Total) (au) =         108.973927974396
  Standard error                        +/-           0.202560985351

  Kinetic energy TI                  (au) =         109.831920027805
  Standard error                        +/-           0.615467189492

  Kinetic energy FISQ                (au) =         110.689912081213
  Standard error                        +/-           1.215433241263

  Potential energy                   (au) =        -242.032834684716
  Standard error                        +/-           0.201992968884

  e-e interaction                    (au) =          61.090840921945
  Standard error                        +/-           0.016320310458

  e-n interaction                    (au) =        -303.123675606661
  Standard error                        +/-           0.207072377444

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           4.550516442051
  Standard error                        +/-           0.281613153839

  Maximum distance from origin       (au) =           7.935834366769

  Particles affected per move       (%) :  99.0278


 Time taken in block    : : :       64.7012

 =========================================================================
 FINAL RESULT:

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.446179413609 +/- 0.001954325485      No correction
 -109.446179413609 +/- 0.004574652449      Correlation time method
 -109.446179413610 +/- 0.004453701894      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 7.643994292747 +- 2.238447561880

 =========================================================================


 *     *     *     *     *     *     *     *     *     *     *     *

 ================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 4
 ================================================

 Energy minimization configuration
 =================================

 Energy minimization internal setup:
 ---------------------------------------------------
 Optimize                       :  energy
 Target function                :  energy + 3*error
 xi parameter for semiorthog.   :  1.000000
 Weights in corr. sampling      :  yes
 Matrix regularization          :  normalized basis
 H matrix manipulation          :  on
 ---------------------------------------------------

 There are 167 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 16
 Number of configurations per node                     : 1250
 Total number of configurations                        : 20000

 Stored VMC result suggests minimum energy of -116.651869898398 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               167
 No. of configurations (C)      :             20000
 ---------------------------------------------------
 Configuration storage          :           410 KiB
 Vectors of size C              :           332 KiB
 Matrices of size P^2           :          1.29 MiB
 ---------------------------------------------------
 Total memory required per node :          2.01 MiB
 ---------------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.3124346E-01*     1.90334331E-04     9.98496189E-04    -3.34074848E-03
    -1.06461014E-02    -2.07182307E-02    -3.31729980E-02    -4.66624849E-02
    -5.85487400E-02     8.3124346E-01*     1.94233428E-03     4.40726545E-04
    -3.90782070E-03    -9.96858899E-03    -1.56076350E-02    -1.56495046E-02
    -7.10419747E-05     4.77393275E-02     1.53000047E-01 Bm  3.6821602E+00*
    -1.54594437E-04    -6.77837073E-05    -2.65217046E-05    -1.02340832E-05
    -3.74743578E-06 BP  3.5999621E+00*     4.76944398E-05     2.22224242E-05
     3.12508137E-05     1.40394317E-05    -1.74569755E-04     8.01136482E-05
     2.68881869E-05     1.25254725E-05     6.28397563E-06     5.35099231E-06
     2.09778289E-06     3.65585079E-04    -2.06155465E-04    -7.35657689E-05
    -1.07913114E-05     1.05310119E-05     7.83372271E-06     2.41291617E-06
     1.27267812E-06     7.42552438E-08    -1.46060463E-07    -6.75702866E-05
    -1.90696607E-04    -3.75304916E-05    -3.55043123E-06    -9.06780227E-08
     6.88940637E-07     1.21620562E-07     9.06466565E-08    -4.36881447E-07
    -2.57967906E-07    -3.52995177E-06    -5.95752406E-07    -3.03463212E-05
    -1.13625468E-05    -2.94728557E-05    -1.18486518E-05     1.13248720E-06
    -5.01753078E-05     4.23434757E-06    -7.32818915E-06     6.72300747E-07
     3.70078012E-06    -4.68605540E-06    -1.59351894E-06    -3.01479162E-06
    -7.63806017E-07    -4.84918689E-06    -1.93334501E-06     4.25144822E-07
    -2.41213748E-05    -2.21973214E-06     2.01300220E-05    -3.74406058E-07
    -3.87073187E-06     1.75813770E-06    -1.20163238E-06    -3.47539230E-07
    -1.72285621E-06    -7.06692613E-07 BA  1.1000000E-08*     1.1000000E-08*
 Ju  4.4847138E+00*     3.79361564E-03     1.30561554E-03    -2.28404427E-03
     2.08742133E-03    -7.39184105E-04     8.77691832E-05     9.18951203E-06
    -1.97715373E-06     6.68597248E-03     1.06478549E-03    -2.07425275E-03
     2.05297789E-03    -7.79564129E-04     1.02861461E-04     1.16003738E-05
    -2.68708798E-06 JX  4.8855256E+00*    -1.81278598E-02     2.14530480E-03
    -2.86283123E-03     6.41556683E-03    -3.45846075E-03     3.36623992E-04
     1.37290376E-04    -2.57236020E-05 Jf  2.9241530E+00*    -1.78789930E-04
    -1.39457381E-03    -1.68682143E-04     1.94407548E-03    -9.09580891E-04
     4.16992527E-04     1.83742321E-03    -1.30792076E-03    -1.67046200E-04
    -6.86244551E-04     2.03712489E-03    -4.58843074E-04    -2.58353055E-03
     4.85022328E-04     2.40411417E-03    -2.03941765E-04    -6.95700367E-05
     4.53387975E-04    -5.18744984E-04    -2.34836001E-04     2.27131569E-03
    -7.64434700E-04     6.98684984E-05     3.89293987E-04    -1.41142159E-04
     7.32747115E-05    -6.97233912E-05    -4.20055154E-03     1.74307377E-03
     4.43002932E-03    -1.42304028E-03     1.69427122E-04     5.16476030E-03
     1.24077097E-03    -1.21484159E-03    -7.83679426E-04     2.80722774E-03
    -3.65204618E-04    -1.61458241E-03     7.05871449E-04    -6.63904522E-04
     3.30410229E-04    -7.77385486E-05     1.98526749E-03    -2.17693968E-03
     5.02530711E-04     3.31653436E-03    -1.02458414E-03     2.15729707E-05
     6.34606700E-04    -1.59157595E-04     5.53440785E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.462935186189
                       Error (a.u.) : 1.270836121127590E-002
                    Variance (a.u.) : 3.23004889352524

 Computing derivatives.
  [CPU time: 1m elapsed, 2m16s remaining]
 Done. [total CPU time: 3m18s]

 Performing matrix algebra.
  Found 2 parameters with negligible derivatives.
  Found 2 singularities inverting S (stage 1).
  Found 2 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 16s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  8.31243459E-01     1.90334331E-04     9.98496189E-04    -3.34074848E-03
    -1.06461014E-02    -2.07182307E-02    -3.31729980E-02    -4.66624849E-02
    -5.85487400E-02     8.31243459E-01     1.94233428E-03     4.40726545E-04
    -3.90782070E-03    -9.96858899E-03    -1.56076350E-02    -1.56495046E-02
    -7.10419747E-05     4.77393275E-02     1.53000047E-01 Bm  3.68216019E+00
    -1.54594437E-04    -6.77837073E-05    -2.65217046E-05    -1.02340832E-05
    -3.74743578E-06 BP  3.59996205E+00     4.76944398E-05     2.22224242E-05
     3.12508137E-05     1.40394317E-05    -1.74569755E-04     8.01136482E-05
     2.68881869E-05     1.25254725E-05     6.28397563E-06     5.35099231E-06
     2.09778289E-06     3.65585079E-04    -2.06155465E-04    -7.35657689E-05
    -1.07913114E-05     1.05310119E-05     7.83372271E-06     2.41291617E-06
     1.27267812E-06     7.42552438E-08    -1.46060463E-07    -6.75702866E-05
    -1.90696607E-04    -3.75304916E-05    -3.55043123E-06    -9.06780227E-08
     6.88940637E-07     1.21620562E-07     9.06466565E-08    -4.36881447E-07
    -2.57967906E-07    -3.52995177E-06    -5.95752406E-07    -3.03463212E-05
    -1.13625468E-05    -2.94728557E-05    -1.18486518E-05     1.13248720E-06
    -5.01753078E-05     4.23434757E-06    -7.32818915E-06     6.72300747E-07
     3.70078012E-06    -4.68605540E-06    -1.59351894E-06    -3.01479162E-06
    -7.63806017E-07    -4.84918689E-06    -1.93334501E-06     4.25144822E-07
    -2.41213748E-05    -2.21973214E-06     2.01300220E-05    -3.74406058E-07
    -3.87073187E-06     1.75813770E-06    -1.20163238E-06    -3.47539230E-07
    -1.72285621E-06    -7.06692613E-07 BA  1.10000000E-08     1.10000000E-08
 Ju  4.48471377E+00     3.79361564E-03     1.30561554E-03    -2.28404427E-03
     2.08742133E-03    -7.39184105E-04     8.77691832E-05     9.18951203E-06
    -1.97715373E-06     6.68597248E-03     1.06478549E-03    -2.07425275E-03
     2.05297789E-03    -7.79564129E-04     1.02861461E-04     1.16003738E-05
    -2.68708798E-06 JX  4.88552557E+00    -1.81278598E-02     2.14530480E-03
    -2.86283123E-03     6.41556683E-03    -3.45846075E-03     3.36623992E-04
     1.37290376E-04    -2.57236020E-05 Jf  2.92415298E+00    -1.78789930E-04
    -1.39457381E-03    -1.68682143E-04     1.94407548E-03    -9.09580891E-04
     4.16992527E-04     1.83742321E-03    -1.30792076E-03    -1.67046200E-04
    -6.86244551E-04     2.03712489E-03    -4.58843074E-04    -2.58353055E-03
     4.85022328E-04     2.40411417E-03    -2.03941765E-04    -6.95700367E-05
     4.53387975E-04    -5.18744984E-04    -2.34836001E-04     2.27131569E-03
    -7.64434700E-04     6.98684984E-05     3.89293987E-04    -1.41142159E-04
     7.32747115E-05    -6.97233912E-05    -4.20055154E-03     1.74307377E-03
     4.43002932E-03    -1.42304028E-03     1.69427122E-04     5.16476030E-03
     1.24077097E-03    -1.21484159E-03    -7.83679426E-04     2.80722774E-03
    -3.65204618E-04    -1.61458241E-03     7.05871449E-04    -6.63904522E-04
     3.30410229E-04    -7.77385486E-05     1.98526749E-03    -2.17693968E-03
     5.02530711E-04     3.31653436E-03    -1.02458414E-03     2.15729707E-05
     6.34606700E-04    -1.59157595E-04     5.53440785E-05

                      Energy (a.u.) : -109.462935186189
                       Error (a.u.) : 1.270836121127590E-002
                    Variance (a.u.) : 3.23004889352524

 Writing parameters to correlation.out.4.

 Criterion for convergence satisfied.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 5
 =========================================================


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

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Ion,    # up-spin, # down-spin
 1            4          3
 2            3          4
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (5000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  1.0568E-01
 Done. [total CPU time: 7s]

 Kinetic energy check performed.
  Slater determinants - gradient: optimal, Laplacian: optimal.
  Jastrow factor - gradient: optimal, Laplacian: optimal.
 End of report.

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  52.2469
 Acceptance ratio <levels 1-2>     (%)  =  50.0509
 Diffusion constant           (Bohr^2)  = 8.0858E-03
 Correlation time              (steps)  = 5.2843E+00 +- 1.9213E-01
 Efficiency               (au^-2 s^-1)  = 3.4287E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.421326994457
  Standard error                        +/-           0.009287794675

  Kinetic energy KEI (used in Total) (au) =         108.766273422303
  Standard error                        +/-           0.203674082446

  Kinetic energy TI                  (au) =         109.225376222892
  Standard error                        +/-           0.191797331062

  Kinetic energy FISQ                (au) =         109.684479023481
  Standard error                        +/-           0.326269752392

  Potential energy                   (au) =        -241.811582982453
  Standard error                        +/-           0.200870640669

  e-e interaction                    (au) =          61.146781835448
  Standard error                        +/-           0.016747335799

  e-n interaction                    (au) =        -302.958364817902
  Standard error                        +/-           0.205437484981

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =          17.039244727849
  Standard error                        +/-           4.028326361687

  Maximum distance from origin       (au) =           7.596904799942

  Particles affected per move       (%) :  99.0788


 Time taken in block    : : :       64.7832


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

 Acceptance ratio <level 1>        (%)  =  52.2655
 Acceptance ratio <levels 1-2>     (%)  =  50.0834
 Diffusion constant           (Bohr^2)  = 8.1290E-03
 Correlation time              (steps)  = 3.5859E+00 +- 6.0225E-02
 Efficiency               (au^-2 s^-1)  = 2.2937E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.447225946639
  Standard error                        +/-           0.004341739142

  Kinetic energy KEI (used in Total) (au) =         107.927530508673
  Standard error                        +/-           0.195131764827

  Kinetic energy TI                  (au) =         108.589442564236
  Standard error                        +/-           0.147200948458

  Kinetic energy FISQ                (au) =         109.251354619800
  Standard error                        +/-           0.217231373533

  Potential energy                   (au) =        -240.998739021005
  Standard error                        +/-           0.194900156483

  e-e interaction                    (au) =          61.149711338189
  Standard error                        +/-           0.017098790490

  e-n interaction                    (au) =        -302.148450359194
  Standard error                        +/-           0.199617975723

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.754165797511
  Standard error                        +/-           0.403406036898

  Maximum distance from origin       (au) =           8.929463998933

  Particles affected per move       (%) :  99.0580


 Time taken in block    : : :       64.7712


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

 Acceptance ratio <level 1>        (%)  =  52.2416
 Acceptance ratio <levels 1-2>     (%)  =  50.0351
 Diffusion constant           (Bohr^2)  = 8.1049E-03
 Correlation time              (steps)  = 5.7279E+00 +- 1.5209E-01
 Efficiency               (au^-2 s^-1)  = 1.2235E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.465218954901
  Standard error                        +/-           0.004728250650

  Kinetic energy KEI (used in Total) (au) =         110.384425554820
  Standard error                        +/-           0.205149596924

  Kinetic energy TI                  (au) =         110.134423619221
  Standard error                        +/-           0.247977340146

  Kinetic energy FISQ                (au) =         109.884421683622
  Standard error                        +/-           0.449270430297

  Potential energy                   (au) =        -243.473627075415
  Standard error                        +/-           0.205095001519

  e-e interaction                    (au) =          61.175009520167
  Standard error                        +/-           0.016289245153

  e-n interaction                    (au) =        -304.648636595583
  Standard error                        +/-           0.209418543430

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           4.401213711931
  Standard error                        +/-           0.407834657876

  Maximum distance from origin       (au) =           7.786578696488

  Particles affected per move       (%) :  99.1046


 Time taken in block    : : :       64.8401


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

 Acceptance ratio <level 1>        (%)  =  52.2719
 Acceptance ratio <levels 1-2>     (%)  =  50.0771
 Diffusion constant           (Bohr^2)  = 8.1324E-03
 Correlation time              (steps)  = 4.2513E+00 +- 7.6031E-02
 Efficiency               (au^-2 s^-1)  = 1.7153E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.454837933805
  Standard error                        +/-           0.004615185001

  Kinetic energy KEI (used in Total) (au) =         109.743814405811
  Standard error                        +/-           0.198307792947

  Kinetic energy TI                  (au) =         109.371350870086
  Standard error                        +/-           0.137745722125

  Kinetic energy FISQ                (au) =         108.998887334360
  Standard error                        +/-           0.191877166076

  Potential energy                   (au) =        -242.822634905310
  Standard error                        +/-           0.198477258380

  e-e interaction                    (au) =          61.225388998592
  Standard error                        +/-           0.016416018729

  e-n interaction                    (au) =        -304.048023903902
  Standard error                        +/-           0.203289218850

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           4.228139176463
  Standard error                        +/-           0.549951965188

  Maximum distance from origin       (au) =           8.265692022421

  Particles affected per move       (%) :  99.0781


 Time taken in block    : : :       64.8682


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

 Acceptance ratio <level 1>        (%)  =  52.2476
 Acceptance ratio <levels 1-2>     (%)  =  50.0428
 Diffusion constant           (Bohr^2)  = 8.0810E-03
 Correlation time              (steps)  = 4.8474E+00 +- 1.2359E-01
 Efficiency               (au^-2 s^-1)  = 3.5166E+00
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.546503213707
  Standard error                        +/-           0.030079056868

  Kinetic energy KEI (used in Total) (au) =         112.347352620505
  Standard error                        +/-           0.300868680927

  Kinetic energy TI                  (au) =         110.979746574978
  Standard error                        +/-           0.287911837745

  Kinetic energy FISQ                (au) =         109.612140529451
  Standard error                        +/-           0.490535073810

  Potential energy                   (au) =        -245.517838399907
  Standard error                        +/-           0.311565245464

  e-e interaction                    (au) =          61.187334246315
  Standard error                        +/-           0.017128282039

  e-n interaction                    (au) =        -306.705172646221
  Standard error                        +/-           0.314520329526

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =         181.220572341300
  Standard error                        +/-          38.424690066969

  Maximum distance from origin       (au) =           8.437385149379

  Particles affected per move       (%) :  99.0363


 Time taken in block    : : :       64.7432


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

 Acceptance ratio <level 1>        (%)  =  52.2763
 Acceptance ratio <levels 1-2>     (%)  =  50.0888
 Diffusion constant           (Bohr^2)  = 8.0984E-03
 Correlation time              (steps)  = 4.5354E+00 +- 9.5541E-02
 Efficiency               (au^-2 s^-1)  = 2.7927E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.447691688328
  Standard error                        +/-           0.003489476109

  Kinetic energy KEI (used in Total) (au) =         107.979189137658
  Standard error                        +/-           0.192522494444

  Kinetic energy TI                  (au) =         108.744460844199
  Standard error                        +/-           0.182513094278

  Kinetic energy FISQ                (au) =         109.509732550739
  Standard error                        +/-           0.308139383207

  Potential energy                   (au) =        -241.050863391680
  Standard error                        +/-           0.192433192174

  e-e interaction                    (au) =          61.140516089224
  Standard error                        +/-           0.017697282453

  e-n interaction                    (au) =        -302.191379480904
  Standard error                        +/-           0.197570467118

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.436814778790
  Standard error                        +/-           0.064595916905

  Maximum distance from origin       (au) =           8.645826844315

  Particles affected per move       (%) :  99.0869


 Time taken in block    : : :       64.8003


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

 Acceptance ratio <level 1>        (%)  =  52.2277
 Acceptance ratio <levels 1-2>     (%)  =  50.0336
 Diffusion constant           (Bohr^2)  = 8.0750E-03
 Correlation time              (steps)  = 4.3724E+00 +- 8.8647E-02
 Efficiency               (au^-2 s^-1)  = 1.9459E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.451261430431
  Standard error                        +/-           0.004254261628

  Kinetic energy KEI (used in Total) (au) =         109.461393478498
  Standard error                        +/-           0.200525756425

  Kinetic energy TI                  (au) =         109.355919298941
  Standard error                        +/-           0.137958375656

  Kinetic energy FISQ                (au) =         109.250445119383
  Standard error                        +/-           0.191732196263

  Potential energy                   (au) =        -242.536637474623
  Standard error                        +/-           0.200373644638

  e-e interaction                    (au) =          61.199972175200
  Standard error                        +/-           0.016985842858

  e-n interaction                    (au) =        -303.736609649823
  Standard error                        +/-           0.205079821467

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.625775724512
  Standard error                        +/-           0.183749934520

  Maximum distance from origin       (au) =           9.324249283546

  Particles affected per move       (%) :  99.0636


 Time taken in block    : : :       64.8333


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

 Acceptance ratio <level 1>        (%)  =  52.2353
 Acceptance ratio <levels 1-2>     (%)  =  50.0447
 Diffusion constant           (Bohr^2)  = 8.1431E-03
 Correlation time              (steps)  = 4.0863E+00 +- 7.2525E-02
 Efficiency               (au^-2 s^-1)  = 2.4477E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.452920626566
  Standard error                        +/-           0.003958317798

  Kinetic energy KEI (used in Total) (au) =         109.333427195036
  Standard error                        +/-           0.198341282998

  Kinetic energy TI                  (au) =         109.262254312094
  Standard error                        +/-           0.148481222057

  Kinetic energy FISQ                (au) =         109.191081429151
  Standard error                        +/-           0.221416643537

  Potential energy                   (au) =        -242.410330387296
  Standard error                        +/-           0.198162928922

  e-e interaction                    (au) =          61.190274527741
  Standard error                        +/-           0.017512494309

  e-n interaction                    (au) =        -303.600604915036
  Standard error                        +/-           0.203160241485

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.089008939208
  Standard error                        +/-           0.121775657114

  Maximum distance from origin       (au) =          10.935524705412

  Particles affected per move       (%) :  99.0279


 Time taken in block    : : :       64.7319


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

 Acceptance ratio <level 1>        (%)  =  52.2372
 Acceptance ratio <levels 1-2>     (%)  =  50.0464
 Diffusion constant           (Bohr^2)  = 8.1262E-03
 Correlation time              (steps)  = 4.9878E+00 +- 1.2944E-01
 Efficiency               (au^-2 s^-1)  = 1.4464E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.454366968716
  Standard error                        +/-           0.004630748489

  Kinetic energy KEI (used in Total) (au) =         109.679075586552
  Standard error                        +/-           0.213397722221

  Kinetic energy TI                  (au) =         109.775305348822
  Standard error                        +/-           0.253131177156

  Kinetic energy FISQ                (au) =         109.871535111092
  Standard error                        +/-           0.456144001484

  Potential energy                   (au) =        -242.757425120962
  Standard error                        +/-           0.213476663884

  e-e interaction                    (au) =          61.161935082585
  Standard error                        +/-           0.019542937001

  e-n interaction                    (au) =        -303.919360203547
  Standard error                        +/-           0.217003593861

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           4.273186415451
  Standard error                        +/-           0.220299023387

  Maximum distance from origin       (au) =           8.382604843207

  Particles affected per move       (%) :  99.1001


 Time taken in block    : : :       64.8740


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

 Acceptance ratio <level 1>        (%)  =  52.2300
 Acceptance ratio <levels 1-2>     (%)  =  50.0467
 Diffusion constant           (Bohr^2)  = 8.0883E-03
 Correlation time              (steps)  = 5.9961E+00 +- 2.9104E-01
 Efficiency               (au^-2 s^-1)  = 1.5680E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.449636660401
  Standard error                        +/-           0.004079027627

  Kinetic energy KEI (used in Total) (au) =         109.254659942923
  Standard error                        +/-           0.195855141390

  Kinetic energy TI                  (au) =         109.820752433595
  Standard error                        +/-           0.709205553864

  Kinetic energy FISQ                (au) =         110.386844924268
  Standard error                        +/-           1.407266225784

  Potential energy                   (au) =        -242.328279169018
  Standard error                        +/-           0.195428887440

  e-e interaction                    (au) =          61.194678606060
  Standard error                        +/-           0.016252191703

  e-n interaction                    (au) =        -303.522957775077
  Standard error                        +/-           0.200056947594

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.281701239478
  Standard error                        +/-           0.221998305217

  Maximum distance from origin       (au) =           9.751341814423

  Particles affected per move       (%) :  99.0643


 Time taken in block    : : :       64.8201

 =========================================================================
 FINAL RESULT:

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.459099041795 +/- 0.003372815507      No correction
 -109.459099041795 +/- 0.007364389640      Correlation time method
 -109.459099041793 +/- 0.011225992289      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 22.734982285249 +- 17.660827678676

 =========================================================================


 *     *     *     *     *     *     *     *     *     *     *     *

 ================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 5
 ================================================

 Energy minimization configuration
 =================================

 Energy minimization internal setup:
 ---------------------------------------------------
 Optimize                       :  energy
 Target function                :  energy + 3*error
 xi parameter for semiorthog.   :  1.000000
 Weights in corr. sampling      :  yes
 Matrix regularization          :  normalized basis
 H matrix manipulation          :  on
 ---------------------------------------------------

 There are 167 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 16
 Number of configurations per node                     : 1250
 Total number of configurations                        : 20000

 Stored VMC result suggests minimum energy of -116.987924904674 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               167
 No. of configurations (C)      :             20000
 ---------------------------------------------------
 Configuration storage          :           410 KiB
 Vectors of size C              :           332 KiB
 Matrices of size P^2           :          1.29 MiB
 ---------------------------------------------------
 Total memory required per node :          2.01 MiB
 ---------------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.3124346E-01*     1.90334331E-04     9.98496189E-04    -3.34074848E-03
    -1.06461014E-02    -2.07182307E-02    -3.31729980E-02    -4.66624849E-02
    -5.85487400E-02     8.3124346E-01*     1.94233428E-03     4.40726545E-04
    -3.90782070E-03    -9.96858899E-03    -1.56076350E-02    -1.56495046E-02
    -7.10419747E-05     4.77393275E-02     1.53000047E-01 Bm  3.6821602E+00*
    -1.54594437E-04    -6.77837073E-05    -2.65217046E-05    -1.02340832E-05
    -3.74743578E-06 BP  3.5999621E+00*     4.76944398E-05     2.22224242E-05
     3.12508137E-05     1.40394317E-05    -1.74569755E-04     8.01136482E-05
     2.68881869E-05     1.25254725E-05     6.28397563E-06     5.35099231E-06
     2.09778289E-06     3.65585079E-04    -2.06155465E-04    -7.35657689E-05
    -1.07913114E-05     1.05310119E-05     7.83372271E-06     2.41291617E-06
     1.27267812E-06     7.42552438E-08    -1.46060463E-07    -6.75702866E-05
    -1.90696607E-04    -3.75304916E-05    -3.55043123E-06    -9.06780227E-08
     6.88940637E-07     1.21620562E-07     9.06466565E-08    -4.36881447E-07
    -2.57967906E-07    -3.52995177E-06    -5.95752406E-07    -3.03463212E-05
    -1.13625468E-05    -2.94728557E-05    -1.18486518E-05     1.13248720E-06
    -5.01753078E-05     4.23434757E-06    -7.32818915E-06     6.72300747E-07
     3.70078012E-06    -4.68605540E-06    -1.59351894E-06    -3.01479162E-06
    -7.63806017E-07    -4.84918689E-06    -1.93334501E-06     4.25144822E-07
    -2.41213748E-05    -2.21973214E-06     2.01300220E-05    -3.74406058E-07
    -3.87073187E-06     1.75813770E-06    -1.20163238E-06    -3.47539230E-07
    -1.72285621E-06    -7.06692613E-07 BA  1.1000000E-08*     1.1000000E-08*
 Ju  4.4847138E+00*     3.79361564E-03     1.30561554E-03    -2.28404427E-03
     2.08742133E-03    -7.39184105E-04     8.77691832E-05     9.18951203E-06
    -1.97715373E-06     6.68597248E-03     1.06478549E-03    -2.07425275E-03
     2.05297789E-03    -7.79564129E-04     1.02861461E-04     1.16003738E-05
    -2.68708798E-06 JX  4.8855256E+00*    -1.81278598E-02     2.14530480E-03
    -2.86283123E-03     6.41556683E-03    -3.45846075E-03     3.36623992E-04
     1.37290376E-04    -2.57236020E-05 Jf  2.9241530E+00*    -1.78789930E-04
    -1.39457381E-03    -1.68682143E-04     1.94407548E-03    -9.09580891E-04
     4.16992527E-04     1.83742321E-03    -1.30792076E-03    -1.67046200E-04
    -6.86244551E-04     2.03712489E-03    -4.58843074E-04    -2.58353055E-03
     4.85022328E-04     2.40411417E-03    -2.03941765E-04    -6.95700367E-05
     4.53387975E-04    -5.18744984E-04    -2.34836001E-04     2.27131569E-03
    -7.64434700E-04     6.98684984E-05     3.89293987E-04    -1.41142159E-04
     7.32747115E-05    -6.97233912E-05    -4.20055154E-03     1.74307377E-03
     4.43002932E-03    -1.42304028E-03     1.69427122E-04     5.16476030E-03
     1.24077097E-03    -1.21484159E-03    -7.83679426E-04     2.80722774E-03
    -3.65204618E-04    -1.61458241E-03     7.05871449E-04    -6.63904522E-04
     3.30410229E-04    -7.77385486E-05     1.98526749E-03    -2.17693968E-03
     5.02530711E-04     3.31653436E-03    -1.02458414E-03     2.15729707E-05
     6.34606700E-04    -1.59157595E-04     5.53440785E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.433414511025
                       Error (a.u.) : 1.335461381973448E-002
                    Variance (a.u.) : 3.56691420548486

 Computing derivatives.
  [CPU time: 1m elapsed, 2m16s remaining]
 Done. [total CPU time: 3m18s]

 Performing matrix algebra.
  Found 2 parameters with negligible derivatives.
  Found 2 singularities inverting S (stage 1).
  Found 2 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 16s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  8.31253378E-01     1.90353087E-04     9.99509455E-04    -3.33799551E-03
    -1.06403250E-02    -2.07078732E-02    -3.31564337E-02    -4.66382498E-02
    -5.85154897E-02     8.31258854E-01     1.94248223E-03     4.40913627E-04
    -3.90770241E-03    -9.96874254E-03    -1.56088287E-02    -1.56538773E-02
    -6.88479722E-05     4.77083931E-02     1.52932074E-01 Bm  3.68214674E+00
    -1.54613050E-04    -6.77924876E-05    -2.65256967E-05    -1.02358399E-05
    -3.74817985E-06 BP  3.60000707E+00     4.76905584E-05     2.22196762E-05
     3.12475264E-05     1.40373335E-05    -1.74558571E-04     8.01087103E-05
     2.68820908E-05     1.25237387E-05     6.28294256E-06     5.34991499E-06
     2.09715505E-06     3.65575692E-04    -2.06147167E-04    -7.35555493E-05
    -1.07921281E-05     1.05291457E-05     7.83161400E-06     2.41235003E-06
     1.27235520E-06     7.39789480E-08    -1.46205960E-07    -6.75642731E-05
    -1.90690821E-04    -3.75214348E-05    -3.55107741E-06    -9.11903697E-08
     6.88332555E-07     1.21469736E-07     9.05656930E-08    -4.36931998E-07
    -2.57990548E-07    -3.53147809E-06    -5.96484861E-07    -3.03499887E-05
    -1.13642200E-05    -2.94748639E-05    -1.18495328E-05     1.13324009E-06
    -5.01712502E-05     4.23343894E-06    -7.32921633E-06     6.71801727E-07
     3.69998008E-06    -4.68737256E-06    -1.59473994E-06    -3.01546484E-06
    -7.64141716E-07    -4.84947437E-06    -1.93347862E-06     4.24863491E-07
    -2.41223802E-05    -2.21926095E-06     2.01350956E-05    -3.75159035E-07
    -3.87150517E-06     1.75715737E-06    -1.20182537E-06    -3.47636474E-07
    -1.72290682E-06    -7.06714532E-07 BA  1.10000000E-08     1.10000000E-08
 Ju  4.48471379E+00     3.79361575E-03     1.30561555E-03    -2.28404431E-03
     2.08742130E-03    -7.39184118E-04     8.77691796E-05     9.18951128E-06
    -1.97715383E-06     6.68597260E-03     1.06478547E-03    -2.07425281E-03
     2.05297785E-03    -7.79564143E-04     1.02861457E-04     1.16003730E-05
    -2.68708807E-06 JX  4.88552554E+00    -1.81278597E-02     2.14530463E-03
    -2.86283133E-03     6.41556681E-03    -3.45846075E-03     3.36623992E-04
     1.37290376E-04    -2.57236018E-05 Jf  2.92415299E+00    -1.78789953E-04
    -1.39457383E-03    -1.68682163E-04     1.94407548E-03    -9.09580888E-04
     4.16992535E-04     1.83742318E-03    -1.30792068E-03    -1.67046218E-04
    -6.86244573E-04     2.03712488E-03    -4.58843095E-04    -2.58353056E-03
     4.85022323E-04     2.40411417E-03    -2.03941763E-04    -6.95700357E-05
     4.53387965E-04    -5.18744992E-04    -2.34836005E-04     2.27131567E-03
    -7.64434703E-04     6.98684967E-05     3.89293987E-04    -1.41142160E-04
     7.32747110E-05    -6.97234149E-05    -4.20055156E-03     1.74307375E-03
     4.43002928E-03    -1.42304029E-03     1.69427102E-04     5.16476027E-03
     1.24077100E-03    -1.21484153E-03    -7.83679446E-04     2.80722773E-03
    -3.65204638E-04    -1.61458242E-03     7.05871444E-04    -6.63904534E-04
     3.30410225E-04    -7.77385552E-05     1.98526748E-03    -2.17693969E-03
     5.02530691E-04     3.31653434E-03    -1.02458414E-03     2.15729679E-05
     6.34606693E-04    -1.59157598E-04     5.53440751E-05

                      Energy (a.u.) : -109.433419584108
                       Error (a.u.) : 1.335349875742774E-002
                    Variance (a.u.) : 3.56631858129248

 Writing parameters to correlation.out.5.

 Criterion for convergence satisfied.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 6
 =========================================================


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

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Ion,    # up-spin, # down-spin
 1            4          3
 2            3          4
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (5000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  1.0630E-01
 Done. [total CPU time: 7s]

 Kinetic energy check performed.
  Slater determinants - gradient: optimal, Laplacian: optimal.
  Jastrow factor - gradient: optimal, Laplacian: good.
 End of report.

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  52.1872
 Acceptance ratio <levels 1-2>     (%)  =  49.9927
 Diffusion constant           (Bohr^2)  = 8.1437E-03
 Correlation time              (steps)  = 9.8288E+00 +- 7.6980E-01
 Efficiency               (au^-2 s^-1)  = 3.2233E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.486342483619
  Standard error                        +/-           0.006898868370

  Kinetic energy KEI (used in Total) (au) =         111.069192467733
  Standard error                        +/-           0.220558298841

  Kinetic energy TI                  (au) =         110.167593459781
  Standard error                        +/-           0.158699885354

  Kinetic energy FISQ                (au) =         109.265994451830
  Standard error                        +/-           0.224305224341

  Potential energy                   (au) =        -244.179517517045
  Standard error                        +/-           0.221842881262

  e-e interaction                    (au) =          61.234972050917
  Standard error                        +/-           0.016833698849

  e-n interaction                    (au) =        -305.414489567964
  Standard error                        +/-           0.226596842290

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           9.737712004152
  Standard error                        +/-           0.920240482213

  Maximum distance from origin       (au) =          10.644752306350

  Particles affected per move       (%) :  99.1000


 Time taken in block    : : :       64.8303


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

 Acceptance ratio <level 1>        (%)  =  52.1374
 Acceptance ratio <levels 1-2>     (%)  =  49.9585
 Diffusion constant           (Bohr^2)  = 8.1400E-03
 Correlation time              (steps)  = 4.2799E+00 +- 7.7403E-02
 Efficiency               (au^-2 s^-1)  = 2.5502E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.452207531409
  Standard error                        +/-           0.003763296798

  Kinetic energy KEI (used in Total) (au) =         108.353641353536
  Standard error                        +/-           0.190671346454

  Kinetic energy TI                  (au) =         108.900840880179
  Standard error                        +/-           0.134772879587

  Kinetic energy FISQ                (au) =         109.448040406821
  Standard error                        +/-           0.190548259075

  Potential energy                   (au) =        -241.429831450638
  Standard error                        +/-           0.190323859635

  e-e interaction                    (au) =          61.191788875446
  Standard error                        +/-           0.017970563993

  e-n interaction                    (au) =        -302.621620326083
  Standard error                        +/-           0.195228599363

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.827144640893
  Standard error                        +/-           0.094111693787

  Maximum distance from origin       (au) =           9.478172121135

  Particles affected per move       (%) :  99.1072


 Time taken in block    : : :       64.8149


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

 Acceptance ratio <level 1>        (%)  =  52.1214
 Acceptance ratio <levels 1-2>     (%)  =  49.9347
 Diffusion constant           (Bohr^2)  = 8.1771E-03
 Correlation time              (steps)  = 4.7001E+00 +- 1.1837E-01
 Efficiency               (au^-2 s^-1)  = 5.4748E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.448592836614
  Standard error                        +/-           0.007763956350

  Kinetic energy KEI (used in Total) (au) =         109.418264673848
  Standard error                        +/-           0.211045988344

  Kinetic energy TI                  (au) =         109.263957416720
  Standard error                        +/-           0.147916962268

  Kinetic energy FISQ                (au) =         109.109650159593
  Standard error                        +/-           0.205613195678

  Potential energy                   (au) =        -242.490840076157
  Standard error                        +/-           0.210971668111

  e-e interaction                    (au) =          61.220465927664
  Standard error                        +/-           0.016973505608

  e-n interaction                    (au) =        -303.711306003821
  Standard error                        +/-           0.215766535632

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =          11.968688291937
  Standard error                        +/-           2.530618743410

  Maximum distance from origin       (au) =           9.357763795586

  Particles affected per move       (%) :  99.0849


 Time taken in block    : : :       64.9399


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

 Acceptance ratio <level 1>        (%)  =  52.1648
 Acceptance ratio <levels 1-2>     (%)  =  49.9680
 Diffusion constant           (Bohr^2)  = 8.1088E-03
 Correlation time              (steps)  = 6.1752E+00 +- 2.4635E-01
 Efficiency               (au^-2 s^-1)  = 2.5224E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.434161269787
  Standard error                        +/-           0.009977854238

  Kinetic energy KEI (used in Total) (au) =         110.732918372129
  Standard error                        +/-           0.248094886418

  Kinetic energy TI                  (au) =         109.902361304103
  Standard error                        +/-           0.178358211154

  Kinetic energy FISQ                (au) =         109.071804236077
  Standard error                        +/-           0.256723840122

  Potential energy                   (au) =        -243.791062207610
  Standard error                        +/-           0.246607764365

  e-e interaction                    (au) =          61.179880932611
  Standard error                        +/-           0.016637293747

  e-n interaction                    (au) =        -304.970943140221
  Standard error                        +/-           0.251066675737

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =          19.787724146189
  Standard error                        +/-           6.117972582671

  Maximum distance from origin       (au) =           7.980539582740

  Particles affected per move       (%) :  99.0475


 Time taken in block    : : :       64.8892


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

 Acceptance ratio <level 1>        (%)  =  52.1550
 Acceptance ratio <levels 1-2>     (%)  =  49.9613
 Diffusion constant           (Bohr^2)  = 8.1476E-03
 Correlation time              (steps)  = 6.1454E+00 +- 4.1560E-01
 Efficiency               (au^-2 s^-1)  = 1.7806E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.490316419337
  Standard error                        +/-           0.011904692245

  Kinetic energy KEI (used in Total) (au) =         109.736028430641
  Standard error                        +/-           0.214367268578

  Kinetic energy TI                  (au) =         110.291847429933
  Standard error                        +/-           0.737994508562

  Kinetic energy FISQ                (au) =         110.847666429225
  Standard error                        +/-           1.460367138499

  Potential energy                   (au) =        -242.850327415671
  Standard error                        +/-           0.215856126198

  e-e interaction                    (au) =          61.143379139847
  Standard error                        +/-           0.016323006294

  e-n interaction                    (au) =        -303.993706555517
  Standard error                        +/-           0.220503315349

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =          28.201056723952
  Standard error                        +/-           8.305196015078

  Maximum distance from origin       (au) =           9.341926017963

  Particles affected per move       (%) :  99.0712


 Time taken in block    : : :       64.8101


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

 Acceptance ratio <level 1>        (%)  =  52.1740
 Acceptance ratio <levels 1-2>     (%)  =  49.9779
 Diffusion constant           (Bohr^2)  = 8.1643E-03
 Correlation time              (steps)  = 3.6223E+00 +- 6.3941E-02
 Efficiency               (au^-2 s^-1)  = 3.1164E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.442260986187
  Standard error                        +/-           0.011713185912

  Kinetic energy KEI (used in Total) (au) =         107.519030099784
  Standard error                        +/-           0.207673937658

  Kinetic energy TI                  (au) =         108.509761326258
  Standard error                        +/-           0.148321634375

  Kinetic energy FISQ                (au) =         109.500492552732
  Standard error                        +/-           0.215128274664

  Potential energy                   (au) =        -240.585273651664
  Standard error                        +/-           0.207759071513

  e-e interaction                    (au) =          61.118166494708
  Standard error                        +/-           0.016261390797

  e-n interaction                    (au) =        -301.703440146373
  Standard error                        +/-           0.212813617780

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =          27.395258785647
  Standard error                        +/-           6.564499098693

  Maximum distance from origin       (au) =           8.976772804588

  Particles affected per move       (%) :  99.0971


 Time taken in block    : : :       64.6719


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

 Acceptance ratio <level 1>        (%)  =  52.1501
 Acceptance ratio <levels 1-2>     (%)  =  49.9519
 Diffusion constant           (Bohr^2)  = 8.1115E-03
 Correlation time              (steps)  = 4.2382E+00 +- 8.3203E-02
 Efficiency               (au^-2 s^-1)  = 2.5124E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.465631536574
  Standard error                        +/-           0.003756026035

  Kinetic energy KEI (used in Total) (au) =         109.119666743921
  Standard error                        +/-           0.194229117647

  Kinetic energy TI                  (au) =         109.323949800884
  Standard error                        +/-           0.228740527047

  Kinetic energy FISQ                (au) =         109.528232857848
  Standard error                        +/-           0.413642534974

  Potential energy                   (au) =        -242.209280846188
  Standard error                        +/-           0.194152056748

  e-e interaction                    (au) =          61.153601698609
  Standard error                        +/-           0.016504726649

  e-n interaction                    (au) =        -303.362882544796
  Standard error                        +/-           0.199121262047

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.895096587423
  Standard error                        +/-           0.226491073737

  Maximum distance from origin       (au) =           8.957992858793

  Particles affected per move       (%) :  99.0736


 Time taken in block    : : :       64.8774


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

 Acceptance ratio <level 1>        (%)  =  52.1477
 Acceptance ratio <levels 1-2>     (%)  =  49.9450
 Diffusion constant           (Bohr^2)  = 8.1634E-03
 Correlation time              (steps)  = 4.5862E+00 +- 1.1795E-01
 Efficiency               (au^-2 s^-1)  = 2.0103E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.460769865183
  Standard error                        +/-           0.004125496435

  Kinetic energy KEI (used in Total) (au) =         111.609598104652
  Standard error                        +/-           0.201243048096

  Kinetic energy TI                  (au) =         110.472672143420
  Standard error                        +/-           0.163391055074

  Kinetic energy FISQ                (au) =         109.335746182189
  Standard error                        +/-           0.255773274944

  Potential energy                   (au) =        -244.694350535528
  Standard error                        +/-           0.201308111434

  e-e interaction                    (au) =          61.239786388346
  Standard error                        +/-           0.017009301786

  e-n interaction                    (au) =        -305.934136923876
  Standard error                        +/-           0.206280518014

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.347165691096
  Standard error                        +/-           0.285008147742

  Maximum distance from origin       (au) =          10.721444942580

  Particles affected per move       (%) :  99.0825


 Time taken in block    : : :       64.8110


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

 Acceptance ratio <level 1>        (%)  =  52.1876
 Acceptance ratio <levels 1-2>     (%)  =  49.9968
 Diffusion constant           (Bohr^2)  = 8.1167E-03
 Correlation time              (steps)  = 4.1557E+00 +- 1.1384E-01
 Efficiency               (au^-2 s^-1)  = 1.9624E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.443462393893
  Standard error                        +/-           0.004329327941

  Kinetic energy KEI (used in Total) (au) =         108.659386725512
  Standard error                        +/-           0.199724078193

  Kinetic energy TI                  (au) =         109.129588832674
  Standard error                        +/-           0.168357307988

  Kinetic energy FISQ                (au) =         109.599790939834
  Standard error                        +/-           0.271736387663

  Potential energy                   (au) =        -241.726831685099
  Standard error                        +/-           0.199323012177

  e-e interaction                    (au) =          61.215320758662
  Standard error                        +/-           0.017037960582

  e-n interaction                    (au) =        -302.942152443761
  Standard error                        +/-           0.204009835259

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.787578258054
  Standard error                        +/-           0.408066067384

  Maximum distance from origin       (au) =           8.926888945562

  Particles affected per move       (%) :  99.0969


 Time taken in block    : : :       64.7500


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

 Acceptance ratio <level 1>        (%)  =  52.1886
 Acceptance ratio <levels 1-2>     (%)  =  49.9933
 Diffusion constant           (Bohr^2)  = 8.1655E-03
 Correlation time              (steps)  = 4.9858E+00 +- 1.4403E-01
 Efficiency               (au^-2 s^-1)  = 1.0767E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.463958698525
  Standard error                        +/-           0.005329532846

  Kinetic energy KEI (used in Total) (au) =         108.347175463889
  Standard error                        +/-           0.214846144069

  Kinetic energy TI                  (au) =         108.720652276798
  Standard error                        +/-           0.151057760644

  Kinetic energy FISQ                (au) =         109.094129089708
  Standard error                        +/-           0.214595767070

  Potential energy                   (au) =        -241.435116728107
  Standard error                        +/-           0.215282950103

  e-e interaction                    (au) =          61.096467898049
  Standard error                        +/-           0.016382564665

  e-n interaction                    (au) =        -302.531584626157
  Standard error                        +/-           0.219498265010

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           5.751805317437
  Standard error                        +/-           0.564557924146

  Maximum distance from origin       (au) =           8.198576659787

  Particles affected per move       (%) :  99.0512


 Time taken in block    : : :       64.7754

 =========================================================================
 FINAL RESULT:

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.458770402113 +/- 0.002405828576      No correction
 -109.458770402113 +/- 0.005523848483      Correlation time method
 -109.458770402112 +/- 0.005890485087      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 11.569923044678 +- 3.182944192234

 =========================================================================


 *     *     *     *     *     *     *     *     *     *     *     *

 ================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 6
 ================================================

 Energy minimization configuration
 =================================

 Energy minimization internal setup:
 ---------------------------------------------------
 Optimize                       :  energy
 Target function                :  energy + 3*error
 xi parameter for semiorthog.   :  1.000000
 Weights in corr. sampling      :  yes
 Matrix regularization          :  normalized basis
 H matrix manipulation          :  on
 ---------------------------------------------------

 There are 167 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 16
 Number of configurations per node                     : 1250
 Total number of configurations                        : 20000

 Stored VMC result suggests minimum energy of -129.703801796846 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               167
 No. of configurations (C)      :             20000
 ---------------------------------------------------
 Configuration storage          :           410 KiB
 Vectors of size C              :           332 KiB
 Matrices of size P^2           :          1.29 MiB
 ---------------------------------------------------
 Total memory required per node :          2.01 MiB
 ---------------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.3125338E-01*     1.90353087E-04     9.99509455E-04    -3.33799551E-03
    -1.06403250E-02    -2.07078732E-02    -3.31564337E-02    -4.66382498E-02
    -5.85154897E-02     8.3125885E-01*     1.94248223E-03     4.40913627E-04
    -3.90770241E-03    -9.96874254E-03    -1.56088287E-02    -1.56538773E-02
    -6.88479722E-05     4.77083931E-02     1.52932074E-01 Bm  3.6821467E+00*
    -1.54613050E-04    -6.77924876E-05    -2.65256967E-05    -1.02358399E-05
    -3.74817985E-06 BP  3.6000071E+00*     4.76905584E-05     2.22196762E-05
     3.12475264E-05     1.40373335E-05    -1.74558571E-04     8.01087103E-05
     2.68820908E-05     1.25237387E-05     6.28294256E-06     5.34991499E-06
     2.09715505E-06     3.65575692E-04    -2.06147167E-04    -7.35555493E-05
    -1.07921281E-05     1.05291457E-05     7.83161400E-06     2.41235003E-06
     1.27235520E-06     7.39789480E-08    -1.46205960E-07    -6.75642731E-05
    -1.90690821E-04    -3.75214348E-05    -3.55107741E-06    -9.11903697E-08
     6.88332555E-07     1.21469736E-07     9.05656930E-08    -4.36931998E-07
    -2.57990548E-07    -3.53147809E-06    -5.96484861E-07    -3.03499887E-05
    -1.13642200E-05    -2.94748639E-05    -1.18495328E-05     1.13324009E-06
    -5.01712502E-05     4.23343894E-06    -7.32921633E-06     6.71801727E-07
     3.69998008E-06    -4.68737256E-06    -1.59473994E-06    -3.01546484E-06
    -7.64141716E-07    -4.84947437E-06    -1.93347862E-06     4.24863491E-07
    -2.41223802E-05    -2.21926095E-06     2.01350956E-05    -3.75159035E-07
    -3.87150517E-06     1.75715737E-06    -1.20182537E-06    -3.47636474E-07
    -1.72290682E-06    -7.06714532E-07 BA  1.1000000E-08*     1.1000000E-08*
 Ju  4.4847138E+00*     3.79361575E-03     1.30561555E-03    -2.28404431E-03
     2.08742130E-03    -7.39184118E-04     8.77691796E-05     9.18951128E-06
    -1.97715383E-06     6.68597260E-03     1.06478547E-03    -2.07425281E-03
     2.05297785E-03    -7.79564143E-04     1.02861457E-04     1.16003730E-05
    -2.68708807E-06 JX  4.8855255E+00*    -1.81278597E-02     2.14530463E-03
    -2.86283133E-03     6.41556681E-03    -3.45846075E-03     3.36623992E-04
     1.37290376E-04    -2.57236018E-05 Jf  2.9241530E+00*    -1.78789953E-04
    -1.39457383E-03    -1.68682163E-04     1.94407548E-03    -9.09580888E-04
     4.16992535E-04     1.83742318E-03    -1.30792068E-03    -1.67046218E-04
    -6.86244573E-04     2.03712488E-03    -4.58843095E-04    -2.58353056E-03
     4.85022323E-04     2.40411417E-03    -2.03941763E-04    -6.95700357E-05
     4.53387965E-04    -5.18744992E-04    -2.34836005E-04     2.27131567E-03
    -7.64434703E-04     6.98684967E-05     3.89293987E-04    -1.41142160E-04
     7.32747110E-05    -6.97234149E-05    -4.20055156E-03     1.74307375E-03
     4.43002928E-03    -1.42304029E-03     1.69427102E-04     5.16476027E-03
     1.24077100E-03    -1.21484153E-03    -7.83679446E-04     2.80722773E-03
    -3.65204638E-04    -1.61458242E-03     7.05871444E-04    -6.63904534E-04
     3.30410225E-04    -7.77385552E-05     1.98526748E-03    -2.17693969E-03
     5.02530691E-04     3.31653434E-03    -1.02458414E-03     2.15729679E-05
     6.34606693E-04    -1.59157598E-04     5.53440751E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.508272682480
                       Error (a.u.) : 3.570098896604672E-002
                    Variance (a.u.) : 25.4912122630758

 Computing derivatives.
  [CPU time: 1m elapsed, 2m17s remaining]
 Done. [total CPU time: 3m18s]

 Performing matrix algebra.
  Found 2 parameters with negligible derivatives.
  Found 2 singularities inverting S (stage 1).
  Found 2 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 17s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  8.31253378E-01     1.90353087E-04     9.99509455E-04    -3.33799551E-03
    -1.06403250E-02    -2.07078732E-02    -3.31564337E-02    -4.66382498E-02
    -5.85154897E-02     8.31258854E-01     1.94248223E-03     4.40913627E-04
    -3.90770241E-03    -9.96874254E-03    -1.56088287E-02    -1.56538773E-02
    -6.88479722E-05     4.77083931E-02     1.52932074E-01 Bm  3.68214674E+00
    -1.54613050E-04    -6.77924876E-05    -2.65256967E-05    -1.02358399E-05
    -3.74817985E-06 BP  3.60000707E+00     4.76905584E-05     2.22196762E-05
     3.12475264E-05     1.40373335E-05    -1.74558571E-04     8.01087103E-05
     2.68820908E-05     1.25237387E-05     6.28294256E-06     5.34991499E-06
     2.09715505E-06     3.65575692E-04    -2.06147167E-04    -7.35555493E-05
    -1.07921281E-05     1.05291457E-05     7.83161400E-06     2.41235003E-06
     1.27235520E-06     7.39789480E-08    -1.46205960E-07    -6.75642731E-05
    -1.90690821E-04    -3.75214348E-05    -3.55107741E-06    -9.11903697E-08
     6.88332555E-07     1.21469736E-07     9.05656930E-08    -4.36931998E-07
    -2.57990548E-07    -3.53147809E-06    -5.96484861E-07    -3.03499887E-05
    -1.13642200E-05    -2.94748639E-05    -1.18495328E-05     1.13324009E-06
    -5.01712502E-05     4.23343894E-06    -7.32921633E-06     6.71801727E-07
     3.69998008E-06    -4.68737256E-06    -1.59473994E-06    -3.01546484E-06
    -7.64141716E-07    -4.84947437E-06    -1.93347862E-06     4.24863491E-07
    -2.41223802E-05    -2.21926095E-06     2.01350956E-05    -3.75159035E-07
    -3.87150517E-06     1.75715737E-06    -1.20182537E-06    -3.47636474E-07
    -1.72290682E-06    -7.06714532E-07 BA  1.10000000E-08     1.10000000E-08
 Ju  4.48471379E+00     3.79361575E-03     1.30561555E-03    -2.28404431E-03
     2.08742130E-03    -7.39184118E-04     8.77691796E-05     9.18951128E-06
    -1.97715383E-06     6.68597260E-03     1.06478547E-03    -2.07425281E-03
     2.05297785E-03    -7.79564143E-04     1.02861457E-04     1.16003730E-05
    -2.68708807E-06 JX  4.88552554E+00    -1.81278597E-02     2.14530463E-03
    -2.86283133E-03     6.41556681E-03    -3.45846075E-03     3.36623992E-04
     1.37290376E-04    -2.57236018E-05 Jf  2.92415299E+00    -1.78789953E-04
    -1.39457383E-03    -1.68682163E-04     1.94407548E-03    -9.09580888E-04
     4.16992535E-04     1.83742318E-03    -1.30792068E-03    -1.67046218E-04
    -6.86244573E-04     2.03712488E-03    -4.58843095E-04    -2.58353056E-03
     4.85022323E-04     2.40411417E-03    -2.03941763E-04    -6.95700357E-05
     4.53387965E-04    -5.18744992E-04    -2.34836005E-04     2.27131567E-03
    -7.64434703E-04     6.98684967E-05     3.89293987E-04    -1.41142160E-04
     7.32747110E-05    -6.97234149E-05    -4.20055156E-03     1.74307375E-03
     4.43002928E-03    -1.42304029E-03     1.69427102E-04     5.16476027E-03
     1.24077100E-03    -1.21484153E-03    -7.83679446E-04     2.80722773E-03
    -3.65204638E-04    -1.61458242E-03     7.05871444E-04    -6.63904534E-04
     3.30410225E-04    -7.77385552E-05     1.98526748E-03    -2.17693969E-03
     5.02530691E-04     3.31653434E-03    -1.02458414E-03     2.15729679E-05
     6.34606693E-04    -1.59157598E-04     5.53440751E-05

                      Energy (a.u.) : -109.508272682480
                       Error (a.u.) : 3.570098896604672E-002
                    Variance (a.u.) : 25.4912122630758

 Writing parameters to correlation.out.6.

 Criterion for convergence satisfied.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 7
 =========================================================


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

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Ion,    # up-spin, # down-spin
 1            4          3
 2            3          4
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (5000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  1.0761E-01
 Done. [total CPU time: 7s]

 Kinetic energy check performed.
  Slater determinants - gradient: optimal, Laplacian: optimal.
  Jastrow factor - gradient: optimal, Laplacian: good.
 End of report.

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  51.9688
 Acceptance ratio <levels 1-2>     (%)  =  49.7740
 Diffusion constant           (Bohr^2)  = 8.2097E-03
 Correlation time              (steps)  = 4.7881E+00 +- 1.1960E-01
 Efficiency               (au^-2 s^-1)  = 1.1843E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.439038989818
  Standard error                        +/-           0.005207855294

  Kinetic energy KEI (used in Total) (au) =         108.626658587335
  Standard error                        +/-           0.203220072210

  Kinetic energy TI                  (au) =         109.330642194477
  Standard error                        +/-           0.323427250425

  Kinetic energy FISQ                (au) =         110.034625801618
  Standard error                        +/-           0.611973775917

  Potential energy                   (au) =        -241.689680142847
  Standard error                        +/-           0.202638691490

  e-e interaction                    (au) =          61.134921092704
  Standard error                        +/-           0.016810686130

  e-n interaction                    (au) =        -302.824601235550
  Standard error                        +/-           0.207682413895

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           5.449641447243
  Standard error                        +/-           0.497485610934

  Maximum distance from origin       (au) =           8.472040629236

  Particles affected per move       (%) :  99.0382


 Time taken in block    : : :       64.7212


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

 Acceptance ratio <level 1>        (%)  =  52.0075
 Acceptance ratio <levels 1-2>     (%)  =  49.8040
 Diffusion constant           (Bohr^2)  = 8.2341E-03
 Correlation time              (steps)  = 3.6667E+00 +- 6.3174E-02
 Efficiency               (au^-2 s^-1)  = 2.3827E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.438605858036
  Standard error                        +/-           0.004220364296

  Kinetic energy KEI (used in Total) (au) =         109.998083407585
  Standard error                        +/-           0.207986321656

  Kinetic energy TI                  (au) =         109.919071082684
  Standard error                        +/-           0.275412193379

  Kinetic energy FISQ                (au) =         109.840058757783
  Standard error                        +/-           0.510869206780

  Potential energy                   (au) =        -243.060671831315
  Standard error                        +/-           0.208020999060

  e-e interaction                    (au) =          61.150856240569
  Standard error                        +/-           0.016803785250

  e-n interaction                    (au) =        -304.211528071884
  Standard error                        +/-           0.212905315298

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.536114126591
  Standard error                        +/-           0.213690227704

  Maximum distance from origin       (au) =          10.604147076535

  Particles affected per move       (%) :  99.0491


 Time taken in block    : : :       64.7358


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

 Acceptance ratio <level 1>        (%)  =  51.9894
 Acceptance ratio <levels 1-2>     (%)  =  49.7845
 Diffusion constant           (Bohr^2)  = 8.2173E-03
 Correlation time              (steps)  = 4.9678E+00 +- 1.4806E-01
 Efficiency               (au^-2 s^-1)  = 1.5567E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.445110341712
  Standard error                        +/-           0.004520961403

  Kinetic energy KEI (used in Total) (au) =         111.325781651654
  Standard error                        +/-           0.196826486661

  Kinetic energy TI                  (au) =         110.461913686984
  Standard error                        +/-           0.197023466133

  Kinetic energy FISQ                (au) =         109.598045722315
  Standard error                        +/-           0.340485464136

  Potential energy                   (au) =        -244.394874559061
  Standard error                        +/-           0.196228992514

  e-e interaction                    (au) =          61.212949600617
  Standard error                        +/-           0.016793705913

  e-n interaction                    (au) =        -305.607824159678
  Standard error                        +/-           0.201449578202

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.994523191257
  Standard error                        +/-           0.320264530559

  Maximum distance from origin       (au) =           7.909435270139

  Particles affected per move       (%) :  99.0799


 Time taken in block    : : :       64.7456


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

 Acceptance ratio <level 1>        (%)  =  51.9914
 Acceptance ratio <levels 1-2>     (%)  =  49.7930
 Diffusion constant           (Bohr^2)  = 8.1917E-03
 Correlation time              (steps)  = 5.4132E+00 +- 1.4666E-01
 Efficiency               (au^-2 s^-1)  = 1.3353E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.441757126068
  Standard error                        +/-           0.004627154165

  Kinetic energy KEI (used in Total) (au) =         110.954766428185
  Standard error                        +/-           0.194937627000

  Kinetic energy TI                  (au) =         109.925038173016
  Standard error                        +/-           0.123253945635

  Kinetic energy FISQ                (au) =         108.895309917848
  Standard error                        +/-           0.149966098924

  Potential energy                   (au) =        -244.020506119946
  Standard error                        +/-           0.194252438253

  e-e interaction                    (au) =          61.275920122526
  Standard error                        +/-           0.016838780874

  e-n interaction                    (au) =        -305.296426242472
  Standard error                        +/-           0.199311814010

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           4.263374620486
  Standard error                        +/-           0.417767206940

  Maximum distance from origin       (au) =          10.143563884153

  Particles affected per move       (%) :  99.0977


 Time taken in block    : : :       64.8979


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

 Acceptance ratio <level 1>        (%)  =  52.0119
 Acceptance ratio <levels 1-2>     (%)  =  49.8043
 Diffusion constant           (Bohr^2)  = 8.2030E-03
 Correlation time              (steps)  = 6.5869E+00 +- 2.7260E-01
 Efficiency               (au^-2 s^-1)  = 6.3732E+00
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.516435093990
  Standard error                        +/-           0.019210460962

  Kinetic energy KEI (used in Total) (au) =         108.748649829655
  Standard error                        +/-           0.248980590346

  Kinetic energy TI                  (au) =         109.030563474146
  Standard error                        +/-           0.184722523805

  Kinetic energy FISQ                (au) =         109.312477118637
  Standard error                        +/-           0.273730311709

  Potential energy                   (au) =        -241.889067489340
  Standard error                        +/-           0.252664185829

  e-e interaction                    (au) =          61.110427347578
  Standard error                        +/-           0.016620010391

  e-n interaction                    (au) =        -302.999494836918
  Standard error                        +/-           0.256768548702

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =          73.431131182498
  Standard error                        +/-          15.628978247384

  Maximum distance from origin       (au) =           8.532974836833

  Particles affected per move       (%) :  99.0833


 Time taken in block    : : :       64.8799


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

 Acceptance ratio <level 1>        (%)  =  51.9854
 Acceptance ratio <levels 1-2>     (%)  =  49.7836
 Diffusion constant           (Bohr^2)  = 8.2037E-03
 Correlation time              (steps)  = 5.2101E+00 +- 1.4010E-01
 Efficiency               (au^-2 s^-1)  = 3.7301E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.460643249549
  Standard error                        +/-           0.008983207156

  Kinetic energy KEI (used in Total) (au) =         109.745796924589
  Standard error                        +/-           0.222189554633

  Kinetic energy TI                  (au) =         109.556936113869
  Standard error                        +/-           0.142962329531

  Kinetic energy FISQ                (au) =         109.368075303150
  Standard error                        +/-           0.181679581541

  Potential energy                   (au) =        -242.830422739832
  Standard error                        +/-           0.223066441712

  e-e interaction                    (au) =          61.173636060068
  Standard error                        +/-           0.016953885678

  e-n interaction                    (au) =        -304.004058799901
  Standard error                        +/-           0.227746196917

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =          15.911458109511
  Standard error                        +/-           3.718844305650

  Maximum distance from origin       (au) =           8.587976489422

  Particles affected per move       (%) :  99.0692


 Time taken in block    : : :       64.6768


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

 Acceptance ratio <level 1>        (%)  =  52.0037
 Acceptance ratio <levels 1-2>     (%)  =  49.8086
 Diffusion constant           (Bohr^2)  = 8.2168E-03
 Correlation time              (steps)  = 6.1910E+00 +- 2.1693E-01
 Efficiency               (au^-2 s^-1)  = 9.4458E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.433033528458
  Standard error                        +/-           0.005297372694

  Kinetic energy KEI (used in Total) (au) =         110.426611204512
  Standard error                        +/-           0.217507660782

  Kinetic energy TI                  (au) =         109.872160420776
  Standard error                        +/-           0.164404340631

  Kinetic energy FISQ                (au) =         109.317709637039
  Standard error                        +/-           0.245506009781

  Potential energy                   (au) =        -243.483627298664
  Standard error                        +/-           0.217472316091

  e-e interaction                    (au) =          61.164479439302
  Standard error                        +/-           0.016999671240

  e-n interaction                    (au) =        -304.648106737965
  Standard error                        +/-           0.222017951911

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           5.284701192725
  Standard error                        +/-           0.324273094626

  Maximum distance from origin       (au) =           9.898698718202

  Particles affected per move       (%) :  99.0479


 Time taken in block    : : :       64.7158


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

 Acceptance ratio <level 1>        (%)  =  52.0094
 Acceptance ratio <levels 1-2>     (%)  =  49.8048
 Diffusion constant           (Bohr^2)  = 8.1968E-03
 Correlation time              (steps)  = 4.2458E+00 +- 1.0817E-01
 Efficiency               (au^-2 s^-1)  = 2.3220E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.459148172251
  Standard error                        +/-           0.003972374842

  Kinetic energy KEI (used in Total) (au) =         109.251787096560
  Standard error                        +/-           0.199350888017

  Kinetic energy TI                  (au) =         109.223999325891
  Standard error                        +/-           0.171130278380

  Kinetic energy FISQ                (au) =         109.196211555221
  Standard error                        +/-           0.277865526372

  Potential energy                   (au) =        -242.334917834505
  Standard error                        +/-           0.199457675202

  e-e interaction                    (au) =          61.164309224789
  Standard error                        +/-           0.016474877022

  e-n interaction                    (au) =        -303.499227059293
  Standard error                        +/-           0.203886206969

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.128286053340
  Standard error                        +/-           0.111199025146

  Maximum distance from origin       (au) =           7.813732171671

  Particles affected per move       (%) :  99.0738


 Time taken in block    : : :       64.8491


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

 Acceptance ratio <level 1>        (%)  =  51.9977
 Acceptance ratio <levels 1-2>     (%)  =  49.7924
 Diffusion constant           (Bohr^2)  = 8.2262E-03
 Correlation time              (steps)  = 4.2911E+00 +- 8.0266E-02
 Efficiency               (au^-2 s^-1)  = 2.5440E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.467105041763
  Standard error                        +/-           0.003772009270

  Kinetic energy KEI (used in Total) (au) =         107.001404160687
  Standard error                        +/-           0.188686197410

  Kinetic energy TI                  (au) =         109.154637803643
  Standard error                        +/-           0.751385487303

  Kinetic energy FISQ                (au) =         111.307871446599
  Standard error                        +/-           1.491312599117

  Potential energy                   (au) =        -240.092491768143
  Standard error                        +/-           0.188828902004

  e-e interaction                    (au) =          61.229554558900
  Standard error                        +/-           0.016777668638

  e-n interaction                    (au) =        -301.322046327044
  Standard error                        +/-           0.194257686607

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.829202291945
  Standard error                        +/-           0.101146557590

  Maximum distance from origin       (au) =           9.088192792878

  Particles affected per move       (%) :  99.0828


 Time taken in block    : : :       64.7559


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

 Acceptance ratio <level 1>        (%)  =  52.0132
 Acceptance ratio <levels 1-2>     (%)  =  49.8104
 Diffusion constant           (Bohr^2)  = 8.2097E-03
 Correlation time              (steps)  = 4.2106E+00 +- 8.3862E-02
 Efficiency               (au^-2 s^-1)  = 2.4049E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.434420568078
  Standard error                        +/-           0.003865281023

  Kinetic energy KEI (used in Total) (au) =         110.664512136612
  Standard error                        +/-           0.198282561023

  Kinetic energy TI                  (au) =         109.907207320778
  Standard error                        +/-           0.138335747741

  Kinetic energy FISQ                (au) =         109.149902504945
  Standard error                        +/-           0.195237469399

  Potential energy                   (au) =        -243.722915270384
  Standard error                        +/-           0.197927256969

  e-e interaction                    (au) =          61.189187464623
  Standard error                        +/-           0.016925748208

  e-n interaction                    (au) =        -304.912102735006
  Standard error                        +/-           0.203345238141

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.046963886052
  Standard error                        +/-           0.132343972605

  Maximum distance from origin       (au) =           8.334839420927

  Particles affected per move       (%) :  99.0788


 Time taken in block    : : :       64.8213

 =========================================================================
 FINAL RESULT:

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.453529796972 +/- 0.002468924023      No correction
 -109.453529796972 +/- 0.005496966691      Correlation time method
 -109.453529796972 +/- 0.007115579005      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 12.087539610165 +- 6.924639803066

 =========================================================================


 *     *     *     *     *     *     *     *     *     *     *     *

 ================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 7
 ================================================

 Energy minimization configuration
 =================================

 Energy minimization internal setup:
 ---------------------------------------------------
 Optimize                       :  energy
 Target function                :  energy + 3*error
 xi parameter for semiorthog.   :  1.000000
 Weights in corr. sampling      :  yes
 Matrix regularization          :  normalized basis
 H matrix manipulation          :  on
 ---------------------------------------------------

 There are 167 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 16
 Number of configurations per node                     : 1250
 Total number of configurations                        : 20000

 Stored VMC result suggests minimum energy of -123.698006242957 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               167
 No. of configurations (C)      :             20000
 ---------------------------------------------------
 Configuration storage          :           410 KiB
 Vectors of size C              :           332 KiB
 Matrices of size P^2           :          1.29 MiB
 ---------------------------------------------------
 Total memory required per node :          2.01 MiB
 ---------------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.3125338E-01*     1.90353087E-04     9.99509455E-04    -3.33799551E-03
    -1.06403250E-02    -2.07078732E-02    -3.31564337E-02    -4.66382498E-02
    -5.85154897E-02     8.3125885E-01*     1.94248223E-03     4.40913627E-04
    -3.90770241E-03    -9.96874254E-03    -1.56088287E-02    -1.56538773E-02
    -6.88479722E-05     4.77083931E-02     1.52932074E-01 Bm  3.6821467E+00*
    -1.54613050E-04    -6.77924876E-05    -2.65256967E-05    -1.02358399E-05
    -3.74817985E-06 BP  3.6000071E+00*     4.76905584E-05     2.22196762E-05
     3.12475264E-05     1.40373335E-05    -1.74558571E-04     8.01087103E-05
     2.68820908E-05     1.25237387E-05     6.28294256E-06     5.34991499E-06
     2.09715505E-06     3.65575692E-04    -2.06147167E-04    -7.35555493E-05
    -1.07921281E-05     1.05291457E-05     7.83161400E-06     2.41235003E-06
     1.27235520E-06     7.39789480E-08    -1.46205960E-07    -6.75642731E-05
    -1.90690821E-04    -3.75214348E-05    -3.55107741E-06    -9.11903697E-08
     6.88332555E-07     1.21469736E-07     9.05656930E-08    -4.36931998E-07
    -2.57990548E-07    -3.53147809E-06    -5.96484861E-07    -3.03499887E-05
    -1.13642200E-05    -2.94748639E-05    -1.18495328E-05     1.13324009E-06
    -5.01712502E-05     4.23343894E-06    -7.32921633E-06     6.71801727E-07
     3.69998008E-06    -4.68737256E-06    -1.59473994E-06    -3.01546484E-06
    -7.64141716E-07    -4.84947437E-06    -1.93347862E-06     4.24863491E-07
    -2.41223802E-05    -2.21926095E-06     2.01350956E-05    -3.75159035E-07
    -3.87150517E-06     1.75715737E-06    -1.20182537E-06    -3.47636474E-07
    -1.72290682E-06    -7.06714532E-07 BA  1.1000000E-08*     1.1000000E-08*
 Ju  4.4847138E+00*     3.79361575E-03     1.30561555E-03    -2.28404431E-03
     2.08742130E-03    -7.39184118E-04     8.77691796E-05     9.18951128E-06
    -1.97715383E-06     6.68597260E-03     1.06478547E-03    -2.07425281E-03
     2.05297785E-03    -7.79564143E-04     1.02861457E-04     1.16003730E-05
    -2.68708807E-06 JX  4.8855255E+00*    -1.81278597E-02     2.14530463E-03
    -2.86283133E-03     6.41556681E-03    -3.45846075E-03     3.36623992E-04
     1.37290376E-04    -2.57236018E-05 Jf  2.9241530E+00*    -1.78789953E-04
    -1.39457383E-03    -1.68682163E-04     1.94407548E-03    -9.09580888E-04
     4.16992535E-04     1.83742318E-03    -1.30792068E-03    -1.67046218E-04
    -6.86244573E-04     2.03712488E-03    -4.58843095E-04    -2.58353056E-03
     4.85022323E-04     2.40411417E-03    -2.03941763E-04    -6.95700357E-05
     4.53387965E-04    -5.18744992E-04    -2.34836005E-04     2.27131567E-03
    -7.64434703E-04     6.98684967E-05     3.89293987E-04    -1.41142160E-04
     7.32747110E-05    -6.97234149E-05    -4.20055156E-03     1.74307375E-03
     4.43002928E-03    -1.42304029E-03     1.69427102E-04     5.16476027E-03
     1.24077100E-03    -1.21484153E-03    -7.83679446E-04     2.80722773E-03
    -3.65204638E-04    -1.61458242E-03     7.05871444E-04    -6.63904534E-04
     3.30410225E-04    -7.77385552E-05     1.98526748E-03    -2.17693969E-03
     5.02530691E-04     3.31653434E-03    -1.02458414E-03     2.15729679E-05
     6.34606693E-04    -1.59157598E-04     5.53440751E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.465630669181
                       Error (a.u.) : 2.515952320152825E-002
                    Variance (a.u.) : 12.6600321545648

 Computing derivatives.
  [CPU time: 1m elapsed, 2m15s remaining]
 Done. [total CPU time: 3m17s]

 Performing matrix algebra.
  Found 2 parameters with negligible derivatives.
  Found 2 singularities inverting S (stage 1).
  Found 2 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 15s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  8.31253378E-01     1.90353087E-04     9.99509455E-04    -3.33799551E-03
    -1.06403250E-02    -2.07078732E-02    -3.31564337E-02    -4.66382498E-02
    -5.85154897E-02     8.31258854E-01     1.94248223E-03     4.40913627E-04
    -3.90770241E-03    -9.96874254E-03    -1.56088287E-02    -1.56538773E-02
    -6.88479722E-05     4.77083931E-02     1.52932074E-01 Bm  3.68214674E+00
    -1.54613050E-04    -6.77924876E-05    -2.65256967E-05    -1.02358399E-05
    -3.74817985E-06 BP  3.60000707E+00     4.76905584E-05     2.22196762E-05
     3.12475264E-05     1.40373335E-05    -1.74558571E-04     8.01087103E-05
     2.68820908E-05     1.25237387E-05     6.28294256E-06     5.34991499E-06
     2.09715505E-06     3.65575692E-04    -2.06147167E-04    -7.35555493E-05
    -1.07921281E-05     1.05291457E-05     7.83161400E-06     2.41235003E-06
     1.27235520E-06     7.39789480E-08    -1.46205960E-07    -6.75642731E-05
    -1.90690821E-04    -3.75214348E-05    -3.55107741E-06    -9.11903697E-08
     6.88332555E-07     1.21469736E-07     9.05656930E-08    -4.36931998E-07
    -2.57990548E-07    -3.53147809E-06    -5.96484861E-07    -3.03499887E-05
    -1.13642200E-05    -2.94748639E-05    -1.18495328E-05     1.13324009E-06
    -5.01712502E-05     4.23343894E-06    -7.32921633E-06     6.71801727E-07
     3.69998008E-06    -4.68737256E-06    -1.59473994E-06    -3.01546484E-06
    -7.64141716E-07    -4.84947437E-06    -1.93347862E-06     4.24863491E-07
    -2.41223802E-05    -2.21926095E-06     2.01350956E-05    -3.75159035E-07
    -3.87150517E-06     1.75715737E-06    -1.20182537E-06    -3.47636474E-07
    -1.72290682E-06    -7.06714532E-07 BA  1.10000000E-08     1.10000000E-08
 Ju  4.48471379E+00     3.79361575E-03     1.30561555E-03    -2.28404431E-03
     2.08742130E-03    -7.39184118E-04     8.77691796E-05     9.18951128E-06
    -1.97715383E-06     6.68597260E-03     1.06478547E-03    -2.07425281E-03
     2.05297785E-03    -7.79564143E-04     1.02861457E-04     1.16003730E-05
    -2.68708807E-06 JX  4.88552554E+00    -1.81278597E-02     2.14530463E-03
    -2.86283133E-03     6.41556681E-03    -3.45846075E-03     3.36623992E-04
     1.37290376E-04    -2.57236018E-05 Jf  2.92415299E+00    -1.78789953E-04
    -1.39457383E-03    -1.68682163E-04     1.94407548E-03    -9.09580888E-04
     4.16992535E-04     1.83742318E-03    -1.30792068E-03    -1.67046218E-04
    -6.86244573E-04     2.03712488E-03    -4.58843095E-04    -2.58353056E-03
     4.85022323E-04     2.40411417E-03    -2.03941763E-04    -6.95700357E-05
     4.53387965E-04    -5.18744992E-04    -2.34836005E-04     2.27131567E-03
    -7.64434703E-04     6.98684967E-05     3.89293987E-04    -1.41142160E-04
     7.32747110E-05    -6.97234149E-05    -4.20055156E-03     1.74307375E-03
     4.43002928E-03    -1.42304029E-03     1.69427102E-04     5.16476027E-03
     1.24077100E-03    -1.21484153E-03    -7.83679446E-04     2.80722773E-03
    -3.65204638E-04    -1.61458242E-03     7.05871444E-04    -6.63904534E-04
     3.30410225E-04    -7.77385552E-05     1.98526748E-03    -2.17693969E-03
     5.02530691E-04     3.31653434E-03    -1.02458414E-03     2.15729679E-05
     6.34606693E-04    -1.59157598E-04     5.53440751E-05

                      Energy (a.u.) : -109.465630669181
                       Error (a.u.) : 2.515952320152825E-002
                    Variance (a.u.) : 12.6600321545648

 Writing parameters to correlation.out.7.

 Criterion for convergence satisfied.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 8
 =========================================================


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

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Ion,    # up-spin, # down-spin
 1            4          3
 2            3          4
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (5000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  1.0520E-01
 Done. [total CPU time: 7s]

 Kinetic energy check performed.
  Slater determinants - gradient: optimal, Laplacian: optimal.
  Jastrow factor - gradient: optimal, Laplacian: optimal.
 End of report.

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  52.3083
 Acceptance ratio <levels 1-2>     (%)  =  50.1069
 Diffusion constant           (Bohr^2)  = 8.1121E-03
 Correlation time              (steps)  = 4.3854E+00 +- 9.1889E-02
 Efficiency               (au^-2 s^-1)  = 2.5700E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.450093877699
  Standard error                        +/-           0.003676722950

  Kinetic energy KEI (used in Total) (au) =         108.712254257260
  Standard error                        +/-           0.187518564625

  Kinetic energy TI                  (au) =         108.972592334476
  Standard error                        +/-           0.180426317259

  Kinetic energy FISQ                (au) =         109.232930411691
  Standard error                        +/-           0.309320225511

  Potential energy                   (au) =        -241.786330700652
  Standard error                        +/-           0.187284372246

  e-e interaction                    (au) =          61.157915917383
  Standard error                        +/-           0.016952514735

  e-n interaction                    (au) =        -302.944246618037
  Standard error                        +/-           0.192830922416

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.737465641412
  Standard error                        +/-           0.097063741105

  Maximum distance from origin       (au) =           7.888820268333

  Particles affected per move       (%) :  99.0622


 Time taken in block    : : :       64.8242


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

 Acceptance ratio <level 1>        (%)  =  52.3025
 Acceptance ratio <levels 1-2>     (%)  =  50.1173
 Diffusion constant           (Bohr^2)  = 8.0983E-03
 Correlation time              (steps)  = 3.6720E+00 +- 6.0331E-02
 Efficiency               (au^-2 s^-1)  = 3.2357E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.449376658011
  Standard error                        +/-           0.003568714794

  Kinetic energy KEI (used in Total) (au) =         110.058009788804
  Standard error                        +/-           0.198921404794

  Kinetic energy TI                  (au) =         109.567722840915
  Standard error                        +/-           0.139693878841

  Kinetic energy FISQ                (au) =         109.077435893025
  Standard error                        +/-           0.192207724633

  Potential energy                   (au) =        -243.131369012508
  Standard error                        +/-           0.198764726816

  e-e interaction                    (au) =          61.174873917715
  Standard error                        +/-           0.017610436329

  e-n interaction                    (au) =        -304.306242930223
  Standard error                        +/-           0.204136650554

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.598307499041
  Standard error                        +/-           0.090127489224

  Maximum distance from origin       (au) =           8.456581308651

  Particles affected per move       (%) :  99.0400


 Time taken in block    : : :       64.7832


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

 Acceptance ratio <level 1>        (%)  =  52.3429
 Acceptance ratio <levels 1-2>     (%)  =  50.1485
 Diffusion constant           (Bohr^2)  = 8.1100E-03
 Correlation time              (steps)  = 5.4817E+00 +- 1.7547E-01
 Efficiency               (au^-2 s^-1)  = 1.6103E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.470692193029
  Standard error                        +/-           0.004193472978

  Kinetic energy KEI (used in Total) (au) =         108.395275154699
  Standard error                        +/-           0.208302841800

  Kinetic energy TI                  (au) =         108.711339895874
  Standard error                        +/-           0.138355526371

  Kinetic energy FISQ                (au) =         109.027404637048
  Standard error                        +/-           0.179922267459

  Potential energy                   (au) =        -241.489949913421
  Standard error                        +/-           0.208628333092

  e-e interaction                    (au) =          61.068977809146
  Standard error                        +/-           0.016661798833

  e-n interaction                    (au) =        -302.558927722568
  Standard error                        +/-           0.213883299786

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.494584973566
  Standard error                        +/-           0.173332560327

  Maximum distance from origin       (au) =           7.480484614569

  Particles affected per move       (%) :  99.0675


 Time taken in block    : : :       64.8359


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

 Acceptance ratio <level 1>        (%)  =  52.2933
 Acceptance ratio <levels 1-2>     (%)  =  50.1010
 Diffusion constant           (Bohr^2)  = 8.1046E-03
 Correlation time              (steps)  = 5.0003E+00 +- 1.4865E-01
 Efficiency               (au^-2 s^-1)  = 1.9842E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.450624740578
  Standard error                        +/-           0.003974953055

  Kinetic energy KEI (used in Total) (au) =         108.337873065015
  Standard error                        +/-           0.205244455821

  Kinetic energy TI                  (au) =         108.870020106671
  Standard error                        +/-           0.162940537219

  Kinetic energy FISQ                (au) =         109.402167148327
  Standard error                        +/-           0.255028593574

  Potential energy                   (au) =        -241.412480371288
  Standard error                        +/-           0.205422660206

  e-e interaction                    (au) =          61.212728959631
  Standard error                        +/-           0.017211959145

  e-n interaction                    (au) =        -302.625209330917
  Standard error                        +/-           0.210393848206

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.109156538174
  Standard error                        +/-           0.196352787736

  Maximum distance from origin       (au) =           9.474713320862

  Particles affected per move       (%) :  99.0996


 Time taken in block    : : :       64.8345


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

 Acceptance ratio <level 1>        (%)  =  52.2951
 Acceptance ratio <levels 1-2>     (%)  =  50.1091
 Diffusion constant           (Bohr^2)  = 8.1026E-03
 Correlation time              (steps)  = 3.6594E+00 +- 6.2221E-02
 Efficiency               (au^-2 s^-1)  = 3.5900E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.436553356707
  Standard error                        +/-           0.003381981370

  Kinetic energy KEI (used in Total) (au) =         107.376354577120
  Standard error                        +/-           0.185266206718

  Kinetic energy TI                  (au) =         108.274717770767
  Standard error                        +/-           0.130913247604

  Kinetic energy FISQ                (au) =         109.173080964414
  Standard error                        +/-           0.190065794950

  Potential energy                   (au) =        -240.436890499520
  Standard error                        +/-           0.184924900098

  e-e interaction                    (au) =          61.064125139633
  Standard error                        +/-           0.016205649364

  e-n interaction                    (au) =        -301.501015639154
  Standard error                        +/-           0.190052207026

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.344721974794
  Standard error                        +/-           0.164079893075

  Maximum distance from origin       (au) =           8.347071046018

  Particles affected per move       (%) :  99.0737


 Time taken in block    : : :       64.9287


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

 Acceptance ratio <level 1>        (%)  =  52.2892
 Acceptance ratio <levels 1-2>     (%)  =  50.0984
 Diffusion constant           (Bohr^2)  = 8.0590E-03
 Correlation time              (steps)  = 4.5690E+00 +- 9.2855E-02
 Efficiency               (au^-2 s^-1)  = 1.2578E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.457423664724
  Standard error                        +/-           0.005208083244

  Kinetic energy KEI (used in Total) (au) =         109.575606220488
  Standard error                        +/-           0.202975703376

  Kinetic energy TI                  (au) =         109.866210955636
  Standard error                        +/-           0.374407914132

  Kinetic energy FISQ                (au) =         110.156815690783
  Standard error                        +/-           0.719456077286

  Potential energy                   (au) =        -242.657012450905
  Standard error                        +/-           0.202752872669

  e-e interaction                    (au) =          61.190801606410
  Standard error                        +/-           0.016805741742

  e-n interaction                    (au) =        -303.847814057316
  Standard error                        +/-           0.207713362828

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           5.365321557467
  Standard error                        +/-           0.495794818953

  Maximum distance from origin       (au) =           8.634800831610

  Particles affected per move       (%) :  99.1023


 Time taken in block    : : :       64.8667


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

 Acceptance ratio <level 1>        (%)  =  52.3225
 Acceptance ratio <levels 1-2>     (%)  =  50.1318
 Diffusion constant           (Bohr^2)  = 8.0883E-03
 Correlation time              (steps)  = 5.9945E+00 +- 2.4276E-01
 Efficiency               (au^-2 s^-1)  = 1.2961E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.437297552943
  Standard error                        +/-           0.004463969993

  Kinetic energy KEI (used in Total) (au) =         110.002782572178
  Standard error                        +/-           0.197843447995

  Kinetic energy TI                  (au) =         109.595747678836
  Standard error                        +/-           0.148329424733

  Kinetic energy FISQ                (au) =         109.188712785494
  Standard error                        +/-           0.223820259532

  Potential energy                   (au) =        -243.064062690816
  Standard error                        +/-           0.197717517132

  e-e interaction                    (au) =          61.125628085141
  Standard error                        +/-           0.016447844627

  e-n interaction                    (au) =        -304.189690775956
  Standard error                        +/-           0.202493146150

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.967134035195
  Standard error                        +/-           0.232404935180

  Maximum distance from origin       (au) =           9.005696959947

  Particles affected per move       (%) :  99.0691


 Time taken in block    : : :       64.8892


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

 Acceptance ratio <level 1>        (%)  =  52.3153
 Acceptance ratio <levels 1-2>     (%)  =  50.1241
 Diffusion constant           (Bohr^2)  = 8.0783E-03
 Correlation time              (steps)  = 5.5287E+00 +- 1.6504E-01
 Efficiency               (au^-2 s^-1)  = 1.3588E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.468986024932
  Standard error                        +/-           0.004549603173

  Kinetic energy KEI (used in Total) (au) =         107.572032717147
  Standard error                        +/-           0.199938882448

  Kinetic energy TI                  (au) =         108.266724061091
  Standard error                        +/-           0.141962205572

  Kinetic energy FISQ                (au) =         108.961415405036
  Standard error                        +/-           0.202295970278

  Potential energy                   (au) =        -240.665001307773
  Standard error                        +/-           0.200389401226

  e-e interaction                    (au) =          61.117591722712
  Standard error                        +/-           0.016532657385

  e-n interaction                    (au) =        -301.782593030485
  Standard error                        +/-           0.204897378119

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           4.110942831526
  Standard error                        +/-           0.303844011467

  Maximum distance from origin       (au) =           8.452014160620

  Particles affected per move       (%) :  99.0346


 Time taken in block    : : :       64.7622


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

 Acceptance ratio <level 1>        (%)  =  52.2853
 Acceptance ratio <levels 1-2>     (%)  =  50.0902
 Diffusion constant           (Bohr^2)  = 8.0694E-03
 Correlation time              (steps)  = 5.9828E+00 +- 2.7055E-01
 Efficiency               (au^-2 s^-1)  = 1.5172E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.437659922418
  Standard error                        +/-           0.004093562213

  Kinetic energy KEI (used in Total) (au) =         109.365164048115
  Standard error                        +/-           0.190742361647

  Kinetic energy TI                  (au) =         109.391582177035
  Standard error                        +/-           0.165651330808

  Kinetic energy FISQ                (au) =         109.418000305954
  Standard error                        +/-           0.271908667914

  Potential energy                   (au) =        -242.426806536227
  Standard error                        +/-           0.190844872091

  e-e interaction                    (au) =          61.230687635373
  Standard error                        +/-           0.016633707681

  e-n interaction                    (au) =        -303.657494171599
  Standard error                        +/-           0.195896968275

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.393488719149
  Standard error                        +/-           0.198958499024

  Maximum distance from origin       (au) =           9.980615510678

  Particles affected per move       (%) :  99.0968


 Time taken in block    : : :       64.9292


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

 Acceptance ratio <level 1>        (%)  =  52.2701
 Acceptance ratio <levels 1-2>     (%)  =  50.0757
 Diffusion constant           (Bohr^2)  = 8.0856E-03
 Correlation time              (steps)  = 4.5118E+00 +- 8.3812E-02
 Efficiency               (au^-2 s^-1)  = 2.2982E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.440803165352
  Standard error                        +/-           0.003774737890

  Kinetic energy KEI (used in Total) (au) =         109.373074631962
  Standard error                        +/-           0.186630346724

  Kinetic energy TI                  (au) =         109.472208159896
  Standard error                        +/-           0.246143056246

  Kinetic energy FISQ                (au) =         109.571341687829
  Standard error                        +/-           0.457937134396

  Potential energy                   (au) =        -242.437860363008
  Standard error                        +/-           0.186304427920

  e-e interaction                    (au) =          61.203517320190
  Standard error                        +/-           0.016686118353

  e-n interaction                    (au) =        -303.641377683198
  Standard error                        +/-           0.191432020897

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.978045023601
  Standard error                        +/-           0.194311278231

  Maximum distance from origin       (au) =           9.656458228647

  Particles affected per move       (%) :  99.0684


 Time taken in block    : : :       64.7690

 =========================================================================
 FINAL RESULT:

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.449951115639 +/- 0.001303225160      No correction
 -109.449951115639 +/- 0.002878490817      Correlation time method
 -109.449951115640 +/- 0.003466806764      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 3.409916879392 +- 0.281967001441

 =========================================================================


 *     *     *     *     *     *     *     *     *     *     *     *

 ================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 8
 ================================================

 Energy minimization configuration
 =================================

 Energy minimization internal setup:
 ---------------------------------------------------
 Optimize                       :  energy
 Target function                :  energy + 3*error
 xi parameter for semiorthog.   :  1.000000
 Weights in corr. sampling      :  yes
 Matrix regularization          :  normalized basis
 H matrix manipulation          :  on
 ---------------------------------------------------

 There are 167 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 16
 Number of configurations per node                     : 1250
 Total number of configurations                        : 20000

 Stored VMC result suggests minimum energy of -117.116748893822 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               167
 No. of configurations (C)      :             20000
 ---------------------------------------------------
 Configuration storage          :           410 KiB
 Vectors of size C              :           332 KiB
 Matrices of size P^2           :          1.29 MiB
 ---------------------------------------------------
 Total memory required per node :          2.01 MiB
 ---------------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.3125338E-01*     1.90353087E-04     9.99509455E-04    -3.33799551E-03
    -1.06403250E-02    -2.07078732E-02    -3.31564337E-02    -4.66382498E-02
    -5.85154897E-02     8.3125885E-01*     1.94248223E-03     4.40913627E-04
    -3.90770241E-03    -9.96874254E-03    -1.56088287E-02    -1.56538773E-02
    -6.88479722E-05     4.77083931E-02     1.52932074E-01 Bm  3.6821467E+00*
    -1.54613050E-04    -6.77924876E-05    -2.65256967E-05    -1.02358399E-05
    -3.74817985E-06 BP  3.6000071E+00*     4.76905584E-05     2.22196762E-05
     3.12475264E-05     1.40373335E-05    -1.74558571E-04     8.01087103E-05
     2.68820908E-05     1.25237387E-05     6.28294256E-06     5.34991499E-06
     2.09715505E-06     3.65575692E-04    -2.06147167E-04    -7.35555493E-05
    -1.07921281E-05     1.05291457E-05     7.83161400E-06     2.41235003E-06
     1.27235520E-06     7.39789480E-08    -1.46205960E-07    -6.75642731E-05
    -1.90690821E-04    -3.75214348E-05    -3.55107741E-06    -9.11903697E-08
     6.88332555E-07     1.21469736E-07     9.05656930E-08    -4.36931998E-07
    -2.57990548E-07    -3.53147809E-06    -5.96484861E-07    -3.03499887E-05
    -1.13642200E-05    -2.94748639E-05    -1.18495328E-05     1.13324009E-06
    -5.01712502E-05     4.23343894E-06    -7.32921633E-06     6.71801727E-07
     3.69998008E-06    -4.68737256E-06    -1.59473994E-06    -3.01546484E-06
    -7.64141716E-07    -4.84947437E-06    -1.93347862E-06     4.24863491E-07
    -2.41223802E-05    -2.21926095E-06     2.01350956E-05    -3.75159035E-07
    -3.87150517E-06     1.75715737E-06    -1.20182537E-06    -3.47636474E-07
    -1.72290682E-06    -7.06714532E-07 BA  1.1000000E-08*     1.1000000E-08*
 Ju  4.4847138E+00*     3.79361575E-03     1.30561555E-03    -2.28404431E-03
     2.08742130E-03    -7.39184118E-04     8.77691796E-05     9.18951128E-06
    -1.97715383E-06     6.68597260E-03     1.06478547E-03    -2.07425281E-03
     2.05297785E-03    -7.79564143E-04     1.02861457E-04     1.16003730E-05
    -2.68708807E-06 JX  4.8855255E+00*    -1.81278597E-02     2.14530463E-03
    -2.86283133E-03     6.41556681E-03    -3.45846075E-03     3.36623992E-04
     1.37290376E-04    -2.57236018E-05 Jf  2.9241530E+00*    -1.78789953E-04
    -1.39457383E-03    -1.68682163E-04     1.94407548E-03    -9.09580888E-04
     4.16992535E-04     1.83742318E-03    -1.30792068E-03    -1.67046218E-04
    -6.86244573E-04     2.03712488E-03    -4.58843095E-04    -2.58353056E-03
     4.85022323E-04     2.40411417E-03    -2.03941763E-04    -6.95700357E-05
     4.53387965E-04    -5.18744992E-04    -2.34836005E-04     2.27131567E-03
    -7.64434703E-04     6.98684967E-05     3.89293987E-04    -1.41142160E-04
     7.32747110E-05    -6.97234149E-05    -4.20055156E-03     1.74307375E-03
     4.43002928E-03    -1.42304029E-03     1.69427102E-04     5.16476027E-03
     1.24077100E-03    -1.21484153E-03    -7.83679446E-04     2.80722773E-03
    -3.65204638E-04    -1.61458242E-03     7.05871444E-04    -6.63904534E-04
     3.30410225E-04    -7.77385552E-05     1.98526748E-03    -2.17693969E-03
     5.02530691E-04     3.31653434E-03    -1.02458414E-03     2.15729679E-05
     6.34606693E-04    -1.59157598E-04     5.53440751E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.432189612607
                       Error (a.u.) : 1.358450994544270E-002
                    Variance (a.u.) : 3.69077820915663

 Computing derivatives.
  [CPU time: 1m elapsed, 2m17s remaining]
 Done. [total CPU time: 3m18s]

 Performing matrix algebra.
  Found 2 parameters with negligible derivatives.
  Found 2 singularities inverting S (stage 1).
  Found 2 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 16s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  8.31253378E-01     1.90353087E-04     9.99509455E-04    -3.33799551E-03
    -1.06403250E-02    -2.07078732E-02    -3.31564337E-02    -4.66382498E-02
    -5.85154897E-02     8.31258854E-01     1.94248223E-03     4.40913627E-04
    -3.90770241E-03    -9.96874254E-03    -1.56088287E-02    -1.56538773E-02
    -6.88479722E-05     4.77083931E-02     1.52932074E-01 Bm  3.68214674E+00
    -1.54613050E-04    -6.77924876E-05    -2.65256967E-05    -1.02358399E-05
    -3.74817985E-06 BP  3.60000707E+00     4.76905584E-05     2.22196762E-05
     3.12475264E-05     1.40373335E-05    -1.74558571E-04     8.01087103E-05
     2.68820908E-05     1.25237387E-05     6.28294256E-06     5.34991499E-06
     2.09715505E-06     3.65575692E-04    -2.06147167E-04    -7.35555493E-05
    -1.07921281E-05     1.05291457E-05     7.83161400E-06     2.41235003E-06
     1.27235520E-06     7.39789480E-08    -1.46205960E-07    -6.75642731E-05
    -1.90690821E-04    -3.75214348E-05    -3.55107741E-06    -9.11903697E-08
     6.88332555E-07     1.21469736E-07     9.05656930E-08    -4.36931998E-07
    -2.57990548E-07    -3.53147809E-06    -5.96484861E-07    -3.03499887E-05
    -1.13642200E-05    -2.94748639E-05    -1.18495328E-05     1.13324009E-06
    -5.01712502E-05     4.23343894E-06    -7.32921633E-06     6.71801727E-07
     3.69998008E-06    -4.68737256E-06    -1.59473994E-06    -3.01546484E-06
    -7.64141716E-07    -4.84947437E-06    -1.93347862E-06     4.24863491E-07
    -2.41223802E-05    -2.21926095E-06     2.01350956E-05    -3.75159035E-07
    -3.87150517E-06     1.75715737E-06    -1.20182537E-06    -3.47636474E-07
    -1.72290682E-06    -7.06714532E-07 BA  1.10000000E-08     1.10000000E-08
 Ju  4.48471379E+00     3.79361575E-03     1.30561555E-03    -2.28404431E-03
     2.08742130E-03    -7.39184118E-04     8.77691796E-05     9.18951128E-06
    -1.97715383E-06     6.68597260E-03     1.06478547E-03    -2.07425281E-03
     2.05297785E-03    -7.79564143E-04     1.02861457E-04     1.16003730E-05
    -2.68708807E-06 JX  4.88552554E+00    -1.81278597E-02     2.14530463E-03
    -2.86283133E-03     6.41556681E-03    -3.45846075E-03     3.36623992E-04
     1.37290376E-04    -2.57236018E-05 Jf  2.92415299E+00    -1.78789953E-04
    -1.39457383E-03    -1.68682163E-04     1.94407548E-03    -9.09580888E-04
     4.16992535E-04     1.83742318E-03    -1.30792068E-03    -1.67046218E-04
    -6.86244573E-04     2.03712488E-03    -4.58843095E-04    -2.58353056E-03
     4.85022323E-04     2.40411417E-03    -2.03941763E-04    -6.95700357E-05
     4.53387965E-04    -5.18744992E-04    -2.34836005E-04     2.27131567E-03
    -7.64434703E-04     6.98684967E-05     3.89293987E-04    -1.41142160E-04
     7.32747110E-05    -6.97234149E-05    -4.20055156E-03     1.74307375E-03
     4.43002928E-03    -1.42304029E-03     1.69427102E-04     5.16476027E-03
     1.24077100E-03    -1.21484153E-03    -7.83679446E-04     2.80722773E-03
    -3.65204638E-04    -1.61458242E-03     7.05871444E-04    -6.63904534E-04
     3.30410225E-04    -7.77385552E-05     1.98526748E-03    -2.17693969E-03
     5.02530691E-04     3.31653434E-03    -1.02458414E-03     2.15729679E-05
     6.34606693E-04    -1.59157598E-04     5.53440751E-05

                      Energy (a.u.) : -109.432189612607
                       Error (a.u.) : 1.358450994544270E-002
                    Variance (a.u.) : 3.69077820915663

 Writing parameters to correlation.out.8.

 Criterion for convergence satisfied.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 9
 =========================================================


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

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Ion,    # up-spin, # down-spin
 1            4          3
 2            3          4
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (5000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  1.0750E-01
 Done. [total CPU time: 7s]

 Kinetic energy check performed.
  Slater determinants - gradient: optimal, Laplacian: optimal.
  Jastrow factor - gradient: optimal, Laplacian: good.
 End of report.

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  52.0222
 Acceptance ratio <levels 1-2>     (%)  =  49.8289
 Diffusion constant           (Bohr^2)  = 8.2034E-03
 Correlation time              (steps)  = 4.8840E+00 +- 1.1396E-01
 Efficiency               (au^-2 s^-1)  = 1.8807E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.436048003551
  Standard error                        +/-           0.004160916554

  Kinetic energy KEI (used in Total) (au) =         109.766286550732
  Standard error                        +/-           0.200616214380

  Kinetic energy TI                  (au) =         109.447929656448
  Standard error                        +/-           0.145981430469

  Kinetic energy FISQ                (au) =         109.129572762165
  Standard error                        +/-           0.211841465206

  Potential energy                   (au) =        -242.826317119977
  Standard error                        +/-           0.200179866430

  e-e interaction                    (au) =          61.148505136576
  Standard error                        +/-           0.017203215286

  e-n interaction                    (au) =        -303.974822256552
  Standard error                        +/-           0.205300365890

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.359210985245
  Standard error                        +/-           0.221324261934

  Maximum distance from origin       (au) =           8.945773284997

  Particles affected per move       (%) :  99.0592


 Time taken in block    : : :       64.8164


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

 Acceptance ratio <level 1>        (%)  =  51.9931
 Acceptance ratio <levels 1-2>     (%)  =  49.7857
 Diffusion constant           (Bohr^2)  = 8.2195E-03
 Correlation time              (steps)  = 4.2036E+00 +- 8.6156E-02
 Efficiency               (au^-2 s^-1)  = 1.2194E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.437349947895
  Standard error                        +/-           0.005509708581

  Kinetic energy KEI (used in Total) (au) =         109.714947331921
  Standard error                        +/-           0.209909162534

  Kinetic energy TI                  (au) =         109.435521409211
  Standard error                        +/-           0.153482189722

  Kinetic energy FISQ                (au) =         109.156095486501
  Standard error                        +/-           0.225277462691

  Potential energy                   (au) =        -242.776279845510
  Standard error                        +/-           0.209754128714

  e-e interaction                    (au) =          61.153041258842
  Standard error                        +/-           0.016701435441

  e-n interaction                    (au) =        -303.929321104351
  Standard error                        +/-           0.214892720243

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           6.027468460797
  Standard error                        +/-           1.550784087460

  Maximum distance from origin       (au) =          10.582843066439

  Particles affected per move       (%) :  99.0161


 Time taken in block    : : :       64.7349


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

 Acceptance ratio <level 1>        (%)  =  52.0029
 Acceptance ratio <levels 1-2>     (%)  =  49.8038
 Diffusion constant           (Bohr^2)  = 8.2219E-03
 Correlation time              (steps)  = 5.1800E+00 +- 1.6342E-01
 Efficiency               (au^-2 s^-1)  = 2.1203E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.463504811543
  Standard error                        +/-           0.003747638932

  Kinetic energy KEI (used in Total) (au) =         106.493270585808
  Standard error                        +/-           0.178732373470

  Kinetic energy TI                  (au) =         107.799328375478
  Standard error                        +/-           0.128339920578

  Kinetic energy FISQ                (au) =         109.105386165149
  Standard error                        +/-           0.185515067238

  Potential energy                   (au) =        -239.580757963045
  Standard error                        +/-           0.179016117109

  e-e interaction                    (au) =          61.186231987279
  Standard error                        +/-           0.016824305781

  e-n interaction                    (au) =        -300.766989950324
  Standard error                        +/-           0.184121644724

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.809186349690
  Standard error                        +/-           0.141135421976

  Maximum distance from origin       (au) =           7.924532318831

  Particles affected per move       (%) :  99.0434


 Time taken in block    : : :       64.8223


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

 Acceptance ratio <level 1>        (%)  =  51.9950
 Acceptance ratio <levels 1-2>     (%)  =  49.7899
 Diffusion constant           (Bohr^2)  = 8.1823E-03
 Correlation time              (steps)  = 5.1276E+00 +- 1.4980E-01
 Efficiency               (au^-2 s^-1)  = 2.8517E-01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.866280294599
  Standard error                        +/-           0.102850411721

  Kinetic energy KEI (used in Total) (au) =         110.101661716889
  Standard error                        +/-           0.360629080207

  Kinetic energy TI                  (au) =         109.627993072890
  Standard error                        +/-           0.208759720436

  Kinetic energy FISQ                (au) =         109.154324428892
  Standard error                        +/-           0.207773835818

  Potential energy                   (au) =        -243.591924577181
  Standard error                        +/-           0.405652323696

  e-e interaction                    (au) =          61.186531443854
  Standard error                        +/-           0.016368865693

  e-n interaction                    (au) =        -304.778456021035
  Standard error                        +/-           0.407119128609

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =        2114.769413291979
  Standard error                        +/-         570.227007315851

  Maximum distance from origin       (au) =           7.707401244225

  Particles affected per move       (%) :  99.0718


 Time taken in block    : : :       64.6772


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

 Acceptance ratio <level 1>        (%)  =  52.0173
 Acceptance ratio <levels 1-2>     (%)  =  49.8241
 Diffusion constant           (Bohr^2)  = 8.2110E-03
 Correlation time              (steps)  = 4.0111E+00 +- 6.6716E-02
 Efficiency               (au^-2 s^-1)  = 3.0600E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.468596391244
  Standard error                        +/-           0.003570731404

  Kinetic energy KEI (used in Total) (au) =         108.315292099461
  Standard error                        +/-           0.191462534987

  Kinetic energy TI                  (au) =         108.835240509943
  Standard error                        +/-           0.146381533834

  Kinetic energy FISQ                (au) =         109.355188920426
  Standard error                        +/-           0.218896434887

  Potential energy                   (au) =        -241.407871056399
  Standard error                        +/-           0.191506270504

  e-e interaction                    (au) =          61.185562355111
  Standard error                        +/-           0.016770678385

  e-n interaction                    (au) =        -302.593433411510
  Standard error                        +/-           0.196464806618

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.516164893656
  Standard error                        +/-           0.097354377810

  Maximum distance from origin       (au) =           8.671153806307

  Particles affected per move       (%) :  99.0909


 Time taken in block    : : :       64.7583


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

 Acceptance ratio <level 1>        (%)  =  52.0379
 Acceptance ratio <levels 1-2>     (%)  =  49.8399
 Diffusion constant           (Bohr^2)  = 8.1759E-03
 Correlation time              (steps)  = 3.9160E+00 +- 7.5016E-02
 Efficiency               (au^-2 s^-1)  = 3.3270E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.438642634231
  Standard error                        +/-           0.003453131731

  Kinetic energy KEI (used in Total) (au) =         106.479801824486
  Standard error                        +/-           0.190248591966

  Kinetic energy TI                  (au) =         107.700390205194
  Standard error                        +/-           0.122648596940

  Kinetic energy FISQ                (au) =         108.920978585903
  Standard error                        +/-           0.155617905929

  Potential energy                   (au) =        -239.542427024411
  Standard error                        +/-           0.190118857897

  e-e interaction                    (au) =          61.098455513316
  Standard error                        +/-           0.016985403143

  e-n interaction                    (au) =        -300.640882537727
  Standard error                        +/-           0.195474297400

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.368397128049
  Standard error                        +/-           0.058446499934

  Maximum distance from origin       (au) =           9.102213157950

  Particles affected per move       (%) :  99.0440


 Time taken in block    : : :       64.8169


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

 Acceptance ratio <level 1>        (%)  =  52.0002
 Acceptance ratio <levels 1-2>     (%)  =  49.7966
 Diffusion constant           (Bohr^2)  = 8.2081E-03
 Correlation time              (steps)  = 4.8762E+00 +- 1.4931E-01
 Efficiency               (au^-2 s^-1)  = 2.2029E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.457335751305
  Standard error                        +/-           0.003809874895

  Kinetic energy KEI (used in Total) (au) =         108.059317590546
  Standard error                        +/-           0.183794433912

  Kinetic energy TI                  (au) =         108.614198697490
  Standard error                        +/-           0.144954848067

  Kinetic energy FISQ                (au) =         109.169079804434
  Standard error                        +/-           0.227644694425

  Potential energy                   (au) =        -241.140635907545
  Standard error                        +/-           0.183758219174

  e-e interaction                    (au) =          61.178975332028
  Standard error                        +/-           0.017375791847

  e-n interaction                    (au) =        -302.319611239573
  Standard error                        +/-           0.189505535341

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.876240508635
  Standard error                        +/-           0.386825870884

  Maximum distance from origin       (au) =           8.385130568010

  Particles affected per move       (%) :  99.0795


 Time taken in block    : : :       64.7334


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

 Acceptance ratio <level 1>        (%)  =  52.0470
 Acceptance ratio <levels 1-2>     (%)  =  49.8580
 Diffusion constant           (Bohr^2)  = 8.2311E-03
 Correlation time              (steps)  = 4.3272E+00 +- 8.1894E-02
 Efficiency               (au^-2 s^-1)  = 2.6439E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.448640012978
  Standard error                        +/-           0.003667482163

  Kinetic energy KEI (used in Total) (au) =         108.267283015241
  Standard error                        +/-           0.188095723220

  Kinetic energy TI                  (au) =         108.670238501412
  Standard error                        +/-           0.124361265104

  Kinetic energy FISQ                (au) =         109.073193987583
  Standard error                        +/-           0.164308414934

  Potential energy                   (au) =        -241.339905593912
  Standard error                        +/-           0.187885849032

  e-e interaction                    (au) =          61.128693866453
  Standard error                        +/-           0.015939878967

  e-n interaction                    (au) =        -302.468599460365
  Standard error                        +/-           0.192375438862

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.698405824378
  Standard error                        +/-           0.107136878395

  Maximum distance from origin       (au) =           9.770644810427

  Particles affected per move       (%) :  99.0669


 Time taken in block    : : :       64.7842


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

 Acceptance ratio <level 1>        (%)  =  52.0044
 Acceptance ratio <levels 1-2>     (%)  =  49.8061
 Diffusion constant           (Bohr^2)  = 8.1874E-03
 Correlation time              (steps)  = 4.3127E+00 +- 8.3923E-02
 Efficiency               (au^-2 s^-1)  = 6.3329E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.431668342870
  Standard error                        +/-           0.007525928734

  Kinetic energy KEI (used in Total) (au) =         108.588132619870
  Standard error                        +/-           0.221517237051

  Kinetic energy TI                  (au) =         108.803488487346
  Standard error                        +/-           0.131980131016

  Kinetic energy FISQ                (au) =         109.018844354822
  Standard error                        +/-           0.145185930630

  Potential energy                   (au) =        -241.643783528434
  Standard error                        +/-           0.220361806288

  e-e interaction                    (au) =          61.200326617731
  Standard error                        +/-           0.016810981486

  e-n interaction                    (au) =        -302.844110146167
  Standard error                        +/-           0.225129497946

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =          11.285194254568
  Standard error                        +/-           2.080881357615

  Maximum distance from origin       (au) =           7.674321900805

  Particles affected per move       (%) :  99.1003


 Time taken in block    : : :       64.8892


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

 Acceptance ratio <level 1>        (%)  =  51.9894
 Acceptance ratio <levels 1-2>     (%)  =  49.7944
 Diffusion constant           (Bohr^2)  = 8.1652E-03
 Correlation time              (steps)  = 5.8660E+00 +- 3.9495E-01
 Efficiency               (au^-2 s^-1)  = 7.8646E+00
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.552202546122
  Standard error                        +/-           0.018298948162

  Kinetic energy KEI (used in Total) (au) =         111.214126754830
  Standard error                        +/-           0.246358429001

  Kinetic energy TI                  (au) =         110.238231119119
  Standard error                        +/-           0.154102636038

  Kinetic energy FISQ                (au) =         109.262335483407
  Standard error                        +/-           0.187918782659

  Potential energy                   (au) =        -244.390311866645
  Standard error                        +/-           0.253756940040

  e-e interaction                    (au) =          61.220060844656
  Standard error                        +/-           0.016668803633

  e-n interaction                    (au) =        -305.610372711301
  Standard error                        +/-           0.257668031501

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =          66.925135286959
  Standard error                        +/-          11.301406718029

  Maximum distance from origin       (au) =           7.697904496272

  Particles affected per move       (%) :  99.0944


 Time taken in block    : : :       64.7773

 =========================================================================
 FINAL RESULT:

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.500026873634 +/- 0.010528439440      No correction
 -109.500026873634 +/- 0.022753223066      Correlation time method
 -109.500026873636 +/- 0.042137525450      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 221.563481698395 +- 210.450185112807

 =========================================================================


 *     *     *     *     *     *     *     *     *     *     *     *

 ================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 9
 ================================================

 Energy minimization configuration
 =================================

 Energy minimization internal setup:
 ---------------------------------------------------
 Optimize                       :  energy
 Target function                :  energy + 3*error
 xi parameter for semiorthog.   :  1.000000
 Weights in corr. sampling      :  yes
 Matrix regularization          :  normalized basis
 H matrix manipulation          :  on
 ---------------------------------------------------

 There are 167 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 16
 Number of configurations per node                     : 1250
 Total number of configurations                        : 20000

 Stored VMC result suggests minimum energy of -155.413946853161 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               167
 No. of configurations (C)      :             20000
 ---------------------------------------------------
 Configuration storage          :           410 KiB
 Vectors of size C              :           332 KiB
 Matrices of size P^2           :          1.29 MiB
 ---------------------------------------------------
 Total memory required per node :          2.01 MiB
 ---------------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.3125338E-01*     1.90353087E-04     9.99509455E-04    -3.33799551E-03
    -1.06403250E-02    -2.07078732E-02    -3.31564337E-02    -4.66382498E-02
    -5.85154897E-02     8.3125885E-01*     1.94248223E-03     4.40913627E-04
    -3.90770241E-03    -9.96874254E-03    -1.56088287E-02    -1.56538773E-02
    -6.88479722E-05     4.77083931E-02     1.52932074E-01 Bm  3.6821467E+00*
    -1.54613050E-04    -6.77924876E-05    -2.65256967E-05    -1.02358399E-05
    -3.74817985E-06 BP  3.6000071E+00*     4.76905584E-05     2.22196762E-05
     3.12475264E-05     1.40373335E-05    -1.74558571E-04     8.01087103E-05
     2.68820908E-05     1.25237387E-05     6.28294256E-06     5.34991499E-06
     2.09715505E-06     3.65575692E-04    -2.06147167E-04    -7.35555493E-05
    -1.07921281E-05     1.05291457E-05     7.83161400E-06     2.41235003E-06
     1.27235520E-06     7.39789480E-08    -1.46205960E-07    -6.75642731E-05
    -1.90690821E-04    -3.75214348E-05    -3.55107741E-06    -9.11903697E-08
     6.88332555E-07     1.21469736E-07     9.05656930E-08    -4.36931998E-07
    -2.57990548E-07    -3.53147809E-06    -5.96484861E-07    -3.03499887E-05
    -1.13642200E-05    -2.94748639E-05    -1.18495328E-05     1.13324009E-06
    -5.01712502E-05     4.23343894E-06    -7.32921633E-06     6.71801727E-07
     3.69998008E-06    -4.68737256E-06    -1.59473994E-06    -3.01546484E-06
    -7.64141716E-07    -4.84947437E-06    -1.93347862E-06     4.24863491E-07
    -2.41223802E-05    -2.21926095E-06     2.01350956E-05    -3.75159035E-07
    -3.87150517E-06     1.75715737E-06    -1.20182537E-06    -3.47636474E-07
    -1.72290682E-06    -7.06714532E-07 BA  1.1000000E-08*     1.1000000E-08*
 Ju  4.4847138E+00*     3.79361575E-03     1.30561555E-03    -2.28404431E-03
     2.08742130E-03    -7.39184118E-04     8.77691796E-05     9.18951128E-06
    -1.97715383E-06     6.68597260E-03     1.06478547E-03    -2.07425281E-03
     2.05297785E-03    -7.79564143E-04     1.02861457E-04     1.16003730E-05
    -2.68708807E-06 JX  4.8855255E+00*    -1.81278597E-02     2.14530463E-03
    -2.86283133E-03     6.41556681E-03    -3.45846075E-03     3.36623992E-04
     1.37290376E-04    -2.57236018E-05 Jf  2.9241530E+00*    -1.78789953E-04
    -1.39457383E-03    -1.68682163E-04     1.94407548E-03    -9.09580888E-04
     4.16992535E-04     1.83742318E-03    -1.30792068E-03    -1.67046218E-04
    -6.86244573E-04     2.03712488E-03    -4.58843095E-04    -2.58353056E-03
     4.85022323E-04     2.40411417E-03    -2.03941763E-04    -6.95700357E-05
     4.53387965E-04    -5.18744992E-04    -2.34836005E-04     2.27131567E-03
    -7.64434703E-04     6.98684967E-05     3.89293987E-04    -1.41142160E-04
     7.32747110E-05    -6.97234149E-05    -4.20055156E-03     1.74307375E-03
     4.43002928E-03    -1.42304029E-03     1.69427102E-04     5.16476027E-03
     1.24077100E-03    -1.21484153E-03    -7.83679446E-04     2.80722773E-03
    -3.65204638E-04    -1.61458242E-03     7.05871444E-04    -6.63904534E-04
     3.30410225E-04    -7.77385552E-05     1.98526748E-03    -2.17693969E-03
     5.02530691E-04     3.31653434E-03    -1.02458414E-03     2.15729679E-05
     6.34606693E-04    -1.59157598E-04     5.53440751E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.529326989838
                       Error (a.u.) : 8.111331464380640E-002
                    Variance (a.u.) : 131.587396250103

 Computing derivatives.
  [CPU time: 1m elapsed, 2m16s remaining]
 Done. [total CPU time: 3m18s]

 Performing matrix algebra.
  Found 2 parameters with negligible derivatives.
  Found 2 singularities inverting S (stage 1).
  Found 2 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 18s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  8.31245735E-01     1.90276787E-04     1.00047879E-03    -3.33336025E-03
    -1.06285563E-02    -2.06825319E-02    -3.31082626E-02    -4.65549192E-02
    -5.83804447E-02     8.31263651E-01     1.94252239E-03     4.41113054E-04
    -3.90750577E-03    -9.96880689E-03    -1.56093950E-02    -1.56550544E-02
    -8.42272354E-05     4.77036583E-02     1.52921491E-01 Bm  3.68204912E+00
    -1.54622659E-04    -6.77975081E-05    -2.65278397E-05    -1.02366660E-05
    -3.74844065E-06 BP  3.60007753E+00     4.76946712E-05     2.22220597E-05
     3.12499137E-05     1.40389565E-05    -1.74567807E-04     8.01182846E-05
     2.68916115E-05     1.25255809E-05     6.28396248E-06     5.35114654E-06
     2.09794311E-06     3.65593323E-04    -2.06155399E-04    -7.35635085E-05
    -1.07832135E-05     1.05330339E-05     7.83525226E-06     2.41313785E-06
     1.27277519E-06     7.45445902E-08    -1.45864629E-07    -6.75700200E-05
    -1.90685612E-04    -3.75245806E-05    -3.54780705E-06    -8.97632492E-08
     6.89619531E-07     1.21788473E-07     9.07294114E-08    -4.36704203E-07
    -2.57860604E-07    -3.53033485E-06    -5.95832635E-07    -3.03473386E-05
    -1.13625895E-05    -2.94723751E-05    -1.18480772E-05     1.13253900E-06
    -5.01714746E-05     4.23438862E-06    -7.32858132E-06     6.72344691E-07
     3.70072560E-06    -4.68610239E-06    -1.59368296E-06    -3.01464957E-06
    -7.63729620E-07    -4.84868897E-06    -1.93306404E-06     4.25140951E-07
    -2.41225692E-05    -2.21968840E-06     2.01324732E-05    -3.74407733E-07
    -3.86973084E-06     1.75831992E-06    -1.20146334E-06    -3.47460038E-07
    -1.72257468E-06    -7.06544280E-07 BA  1.10000000E-08     1.10000000E-08
 Ju  4.48471375E+00     3.79361553E-03     1.30561490E-03    -2.28404461E-03
     2.08742123E-03    -7.39184116E-04     8.77691853E-05     9.18951399E-06
    -1.97715287E-06     6.68597239E-03     1.06478488E-03    -2.07425312E-03
     2.05297776E-03    -7.79564159E-04     1.02861456E-04     1.16003733E-05
    -2.68708773E-06 JX  4.88552558E+00    -1.81278601E-02     2.14530355E-03
    -2.86283148E-03     6.41556684E-03    -3.45846073E-03     3.36623999E-04
     1.37290378E-04    -2.57236011E-05 Jf  2.92415297E+00    -1.78789949E-04
    -1.39457373E-03    -1.68682051E-04     1.94407614E-03    -9.09580587E-04
     4.16993015E-04     1.83742329E-03    -1.30792058E-03    -1.67046400E-04
    -6.86244493E-04     2.03712496E-03    -4.58842982E-04    -2.58353042E-03
     4.85022365E-04     2.40411436E-03    -2.03941702E-04    -6.95699662E-05
     4.53387975E-04    -5.18744948E-04    -2.34835922E-04     2.27131579E-03
    -7.64434672E-04     6.98685114E-05     3.89294046E-04    -1.41142143E-04
     7.32747270E-05    -6.97234086E-05    -4.20055148E-03     1.74307384E-03
     4.43002965E-03    -1.42304013E-03     1.69427349E-04     5.16476036E-03
     1.24077100E-03    -1.21484146E-03    -7.83679352E-04     2.80722781E-03
    -3.65204532E-04    -1.61458229E-03     7.05871481E-04    -6.63904387E-04
     3.30410268E-04    -7.77385109E-05     1.98526760E-03    -2.17693965E-03
     5.02530821E-04     3.31653450E-03    -1.02458411E-03     2.15729810E-05
     6.34606741E-04    -1.59157586E-04     5.53440841E-05

                      Energy (a.u.) : -109.529061603462
                       Error (a.u.) : 8.088374649099980E-002
                    Variance (a.u.) : 130.843608928406

 Writing parameters to correlation.out.9.

 Criterion for convergence satisfied.


 *     *     *     *     *     *     *     *     *     *     *     *

 ==========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 10
 ==========================================================


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

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Ion,    # up-spin, # down-spin
 1            4          3
 2            3          4
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (5000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  1.0535E-01
 Done. [total CPU time: 7s]

 Kinetic energy check performed.
  Slater determinants - gradient: optimal, Laplacian: optimal.
  Jastrow factor - gradient: optimal, Laplacian: optimal.
 End of report.

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  52.2971
 Acceptance ratio <levels 1-2>     (%)  =  50.1042
 Diffusion constant           (Bohr^2)  = 8.0934E-03
 Correlation time              (steps)  = 6.2095E+00 +- 1.9218E-01
 Efficiency               (au^-2 s^-1)  = 6.1130E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.454974862810
  Standard error                        +/-           0.006389081877

  Kinetic energy KEI (used in Total) (au) =         109.936870603521
  Standard error                        +/-           0.219696376530

  Kinetic energy TI                  (au) =         109.755175626893
  Standard error                        +/-           0.283723163631

  Kinetic energy FISQ                (au) =         109.573480650266
  Standard error                        +/-           0.519814197905

  Potential energy                   (au) =        -243.015828032024
  Standard error                        +/-           0.219906761789

  e-e interaction                    (au) =          61.210529946918
  Standard error                        +/-           0.016611024308

  e-n interaction                    (au) =        -304.226357978943
  Standard error                        +/-           0.224695170006

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           8.136625185119
  Standard error                        +/-           1.977374946314

  Maximum distance from origin       (au) =           8.758219681337

  Particles affected per move       (%) :  99.1091


 Time taken in block    : : :       64.7554


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

 Acceptance ratio <level 1>        (%)  =  52.2684
 Acceptance ratio <levels 1-2>     (%)  =  50.0812
 Diffusion constant           (Bohr^2)  = 8.1010E-03
 Correlation time              (steps)  = 5.4744E+00 +- 2.2920E-01
 Efficiency               (au^-2 s^-1)  = 1.2574E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.470080805085
  Standard error                        +/-           0.004669693131

  Kinetic energy KEI (used in Total) (au) =         109.749531371391
  Standard error                        +/-           0.218422822235

  Kinetic energy TI                  (au) =         109.554333133054
  Standard error                        +/-           0.151143499558

  Kinetic energy FISQ                (au) =         109.359134894718
  Standard error                        +/-           0.204384800190

  Potential energy                   (au) =        -242.843594742170
  Standard error                        +/-           0.218675793579

  e-e interaction                    (au) =          61.155325176063
  Standard error                        +/-           0.017264176059

  e-n interaction                    (au) =        -303.998919918231
  Standard error                        +/-           0.223466964786

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           4.481652143195
  Standard error                        +/-           0.272972300072

  Maximum distance from origin       (au) =           8.523034694689

  Particles affected per move       (%) :  99.0683


 Time taken in block    : : :       64.8301


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

 Acceptance ratio <level 1>        (%)  =  52.2932
 Acceptance ratio <levels 1-2>     (%)  =  50.1064
 Diffusion constant           (Bohr^2)  = 8.1084E-03
 Correlation time              (steps)  = 6.3536E+00 +- 2.2346E-01
 Efficiency               (au^-2 s^-1)  = 1.1835E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.346967898100
  Standard error                        +/-           0.014212089790

  Kinetic energy KEI (used in Total) (au) =         109.162561537060
  Standard error                        +/-           0.239318068177

  Kinetic energy TI                  (au) =         110.189837247363
  Standard error                        +/-           1.065116688713

  Kinetic energy FISQ                (au) =         111.217112957667
  Standard error                        +/-           2.117322428911

  Potential energy                   (au) =        -242.133512000854
  Standard error                        +/-           0.233398536945

  e-e interaction                    (au) =          61.234342802055
  Standard error                        +/-           0.017198374691

  e-n interaction                    (au) =        -303.367854802909
  Standard error                        +/-           0.237350130673

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =          40.966188325803
  Standard error                        +/-           8.182187281969

  Maximum distance from origin       (au) =           8.120607487791

  Particles affected per move       (%) :  99.0823


 Time taken in block    : : :       64.9253


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

 Acceptance ratio <level 1>        (%)  =  52.2602
 Acceptance ratio <levels 1-2>     (%)  =  50.0668
 Diffusion constant           (Bohr^2)  = 8.0751E-03
 Correlation time              (steps)  = 4.7639E+00 +- 1.1162E-01
 Efficiency               (au^-2 s^-1)  = 1.5796E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.442890050546
  Standard error                        +/-           0.004437269626

  Kinetic energy KEI (used in Total) (au) =         109.371785575486
  Standard error                        +/-           0.208785585839

  Kinetic energy TI                  (au) =         109.371017709322
  Standard error                        +/-           0.151728135645

  Kinetic energy FISQ                (au) =         109.370249843158
  Standard error                        +/-           0.221492070017

  Potential energy                   (au) =        -242.438658191725
  Standard error                        +/-           0.208513286550

  e-e interaction                    (au) =          61.196098262112
  Standard error                        +/-           0.017235231477

  e-n interaction                    (au) =        -303.634756453836
  Standard error                        +/-           0.214002860421

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           4.101831913556
  Standard error                        +/-           0.472194783955

  Maximum distance from origin       (au) =           9.361322830582

  Particles affected per move       (%) :  99.0435


 Time taken in block    : : :       64.7959


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

 Acceptance ratio <level 1>        (%)  =  52.2911
 Acceptance ratio <levels 1-2>     (%)  =  50.0945
 Diffusion constant           (Bohr^2)  = 8.0704E-03
 Correlation time              (steps)  = 5.3289E+00 +- 1.0670E-01
 Efficiency               (au^-2 s^-1)  = 1.3466E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.411649052674
  Standard error                        +/-           0.004624169007

  Kinetic energy KEI (used in Total) (au) =         109.745542830586
  Standard error                        +/-           0.199820103545

  Kinetic energy TI                  (au) =         109.717403207092
  Standard error                        +/-           0.247330103470

  Kinetic energy FISQ                (au) =         109.689263583599
  Standard error                        +/-           0.454607418047

  Potential energy                   (au) =        -242.781174448954
  Standard error                        +/-           0.199062278851

  e-e interaction                    (au) =          61.164607096963
  Standard error                        +/-           0.016813240611

  e-n interaction                    (au) =        -303.945781545917
  Standard error                        +/-           0.203927714572

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           4.301034916359
  Standard error                        +/-           0.227281378523

  Maximum distance from origin       (au) =           8.026486349372

  Particles affected per move       (%) :  99.0819


 Time taken in block    : : :       64.8018


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

 Acceptance ratio <level 1>        (%)  =  52.2690
 Acceptance ratio <levels 1-2>     (%)  =  50.0705
 Diffusion constant           (Bohr^2)  = 8.0897E-03
 Correlation time              (steps)  = 4.5733E+00 +- 1.1466E-01
 Efficiency               (au^-2 s^-1)  = 7.4142E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.466770734761
  Standard error                        +/-           0.006761080737

  Kinetic energy KEI (used in Total) (au) =         109.676340656792
  Standard error                        +/-           0.210056372097

  Kinetic energy TI                  (au) =         109.417438844203
  Standard error                        +/-           0.139159837860

  Kinetic energy FISQ                (au) =         109.158537031613
  Standard error                        +/-           0.183188491741

  Potential energy                   (au) =        -242.767093957246
  Standard error                        +/-           0.210756069536

  e-e interaction                    (au) =          61.131916775368
  Standard error                        +/-           0.016900224092

  e-n interaction                    (au) =        -303.899010732614
  Standard error                        +/-           0.215463668458

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           9.093303122380
  Standard error                        +/-           1.970344247892

  Maximum distance from origin       (au) =           8.601764156857

  Particles affected per move       (%) :  99.0457


 Time taken in block    : : :       64.8652


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

 Acceptance ratio <level 1>        (%)  =  52.2728
 Acceptance ratio <levels 1-2>     (%)  =  50.0820
 Diffusion constant           (Bohr^2)  = 8.0944E-03
 Correlation time              (steps)  = 6.1395E+00 +- 2.3771E-01
 Efficiency               (au^-2 s^-1)  = 1.3750E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.450776840617
  Standard error                        +/-           0.004308118548

  Kinetic energy KEI (used in Total) (au) =         108.861053679078
  Standard error                        +/-           0.200816005404

  Kinetic energy TI                  (au) =         109.043739517467
  Standard error                        +/-           0.145080691117

  Kinetic energy FISQ                (au) =         109.226425355857
  Standard error                        +/-           0.206363924452

  Potential energy                   (au) =        -241.935813085388
  Standard error                        +/-           0.200923529974

  e-e interaction                    (au) =          61.214706245776
  Standard error                        +/-           0.018881686392

  e-n interaction                    (au) =        -303.150519331165
  Standard error                        +/-           0.205895963004

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.652671098321
  Standard error                        +/-           0.159275604193

  Maximum distance from origin       (au) =           9.193418209462

  Particles affected per move       (%) :  99.0724


 Time taken in block    : : :       64.8623


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

 Acceptance ratio <level 1>        (%)  =  52.2777
 Acceptance ratio <levels 1-2>     (%)  =  50.0923
 Diffusion constant           (Bohr^2)  = 8.1172E-03
 Correlation time              (steps)  = 3.7345E+00 +- 6.2119E-02
 Efficiency               (au^-2 s^-1)  = 7.0062E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.459692785692
  Standard error                        +/-           0.007697309156

  Kinetic energy KEI (used in Total) (au) =         110.649039970575
  Standard error                        +/-           0.205777936868

  Kinetic energy TI                  (au) =         109.826168346602
  Standard error                        +/-           0.136747931032

  Kinetic energy FISQ                (au) =         109.003296722628
  Standard error                        +/-           0.180596602918

  Potential energy                   (au) =        -243.732715321960
  Standard error                        +/-           0.206713793089

  e-e interaction                    (au) =          61.202602171321
  Standard error                        +/-           0.016774763227

  e-n interaction                    (au) =        -304.935317493282
  Standard error                        +/-           0.211462590508

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =          11.794752278793
  Standard error                        +/-           4.130882544317

  Maximum distance from origin       (au) =           8.869367056802

  Particles affected per move       (%) :  99.0306


 Time taken in block    : : :       64.8081


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

 Acceptance ratio <level 1>        (%)  =  52.2671
 Acceptance ratio <levels 1-2>     (%)  =  50.0742
 Diffusion constant           (Bohr^2)  = 8.0906E-03
 Correlation time              (steps)  = 5.9805E+00 +- 1.9258E-01
 Efficiency               (au^-2 s^-1)  = 1.1304E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.445889859832
  Standard error                        +/-           0.004761569874

  Kinetic energy KEI (used in Total) (au) =         109.584738776439
  Standard error                        +/-           0.202018508125

  Kinetic energy TI                  (au) =         110.025347089905
  Standard error                        +/-           0.669549443164

  Kinetic energy FISQ                (au) =         110.465955403372
  Standard error                        +/-           1.322216326956

  Potential energy                   (au) =        -242.654611201964
  Standard error                        +/-           0.201486490943

  e-e interaction                    (au) =          61.202744031552
  Standard error                        +/-           0.016461704263

  e-n interaction                    (au) =        -303.857355233516
  Standard error                        +/-           0.206337133795

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           4.564900159171
  Standard error                        +/-           0.256473118654

  Maximum distance from origin       (au) =           8.623796106038

  Particles affected per move       (%) :  99.1047


 Time taken in block    : : :       64.8105


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

 Acceptance ratio <level 1>        (%)  =  52.2831
 Acceptance ratio <levels 1-2>     (%)  =  50.0871
 Diffusion constant           (Bohr^2)  = 8.1363E-03
 Correlation time              (steps)  = 4.4429E+00 +- 9.2273E-02
 Efficiency               (au^-2 s^-1)  = 2.0101E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.454261319272
  Standard error                        +/-           0.004148629870

  Kinetic energy KEI (used in Total) (au) =         108.395449655752
  Standard error                        +/-           0.189725190747

  Kinetic energy TI                  (au) =         109.008029472188
  Standard error                        +/-           0.153431620752

  Kinetic energy FISQ                (au) =         109.620609288624
  Standard error                        +/-           0.240420307417

  Potential energy                   (au) =        -241.473693540718
  Standard error                        +/-           0.189847828890

  e-e interaction                    (au) =          61.127394532700
  Standard error                        +/-           0.016263482956

  e-n interaction                    (au) =        -302.601088073418
  Standard error                        +/-           0.194029606637

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.458841190506
  Standard error                        +/-           0.218051335002

  Maximum distance from origin       (au) =           8.243511515600

  Particles affected per move       (%) :  99.1038


 Time taken in block    : : :       64.7471

 =========================================================================
 FINAL RESULT:

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.440395420939 +/- 0.002165974833      No correction
 -109.440395420939 +/- 0.004986493806      Correlation time method
 -109.440395420940 +/- 0.006762416257      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 9.455180033320 +- 3.611380680948

 =========================================================================


 *     *     *     *     *     *     *     *     *     *     *     *

 =================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 10
 =================================================

 Energy minimization configuration
 =================================

 Energy minimization internal setup:
 ---------------------------------------------------
 Optimize                       :  energy
 Target function                :  energy + 3*error
 xi parameter for semiorthog.   :  1.000000
 Weights in corr. sampling      :  yes
 Matrix regularization          :  normalized basis
 H matrix manipulation          :  on
 ---------------------------------------------------

 There are 167 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 16
 Number of configurations per node                     : 1250
 Total number of configurations                        : 20000

 Stored VMC result suggests minimum energy of -120.047681298507 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               167
 No. of configurations (C)      :             20000
 ---------------------------------------------------
 Configuration storage          :           410 KiB
 Vectors of size C              :           332 KiB
 Matrices of size P^2           :          1.29 MiB
 ---------------------------------------------------
 Total memory required per node :          2.01 MiB
 ---------------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.3124574E-01*     1.90276787E-04     1.00047879E-03    -3.33336025E-03
    -1.06285563E-02    -2.06825319E-02    -3.31082626E-02    -4.65549192E-02
    -5.83804447E-02     8.3126365E-01*     1.94252239E-03     4.41113054E-04
    -3.90750577E-03    -9.96880689E-03    -1.56093950E-02    -1.56550544E-02
    -8.42272354E-05     4.77036583E-02     1.52921491E-01 Bm  3.6820491E+00*
    -1.54622659E-04    -6.77975081E-05    -2.65278397E-05    -1.02366660E-05
    -3.74844065E-06 BP  3.6000775E+00*     4.76946712E-05     2.22220597E-05
     3.12499137E-05     1.40389565E-05    -1.74567807E-04     8.01182846E-05
     2.68916115E-05     1.25255809E-05     6.28396248E-06     5.35114654E-06
     2.09794311E-06     3.65593323E-04    -2.06155399E-04    -7.35635085E-05
    -1.07832135E-05     1.05330339E-05     7.83525226E-06     2.41313785E-06
     1.27277519E-06     7.45445902E-08    -1.45864629E-07    -6.75700200E-05
    -1.90685612E-04    -3.75245806E-05    -3.54780705E-06    -8.97632492E-08
     6.89619531E-07     1.21788473E-07     9.07294114E-08    -4.36704203E-07
    -2.57860604E-07    -3.53033485E-06    -5.95832635E-07    -3.03473386E-05
    -1.13625895E-05    -2.94723751E-05    -1.18480772E-05     1.13253900E-06
    -5.01714746E-05     4.23438862E-06    -7.32858132E-06     6.72344691E-07
     3.70072560E-06    -4.68610239E-06    -1.59368296E-06    -3.01464957E-06
    -7.63729620E-07    -4.84868897E-06    -1.93306404E-06     4.25140951E-07
    -2.41225692E-05    -2.21968840E-06     2.01324732E-05    -3.74407733E-07
    -3.86973084E-06     1.75831992E-06    -1.20146334E-06    -3.47460038E-07
    -1.72257468E-06    -7.06544280E-07 BA  1.1000000E-08*     1.1000000E-08*
 Ju  4.4847137E+00*     3.79361553E-03     1.30561490E-03    -2.28404461E-03
     2.08742123E-03    -7.39184116E-04     8.77691853E-05     9.18951399E-06
    -1.97715287E-06     6.68597239E-03     1.06478488E-03    -2.07425312E-03
     2.05297776E-03    -7.79564159E-04     1.02861456E-04     1.16003733E-05
    -2.68708773E-06 JX  4.8855256E+00*    -1.81278601E-02     2.14530355E-03
    -2.86283148E-03     6.41556684E-03    -3.45846073E-03     3.36623999E-04
     1.37290378E-04    -2.57236011E-05 Jf  2.9241530E+00*    -1.78789949E-04
    -1.39457373E-03    -1.68682051E-04     1.94407614E-03    -9.09580587E-04
     4.16993015E-04     1.83742329E-03    -1.30792058E-03    -1.67046400E-04
    -6.86244493E-04     2.03712496E-03    -4.58842982E-04    -2.58353042E-03
     4.85022365E-04     2.40411436E-03    -2.03941702E-04    -6.95699662E-05
     4.53387975E-04    -5.18744948E-04    -2.34835922E-04     2.27131579E-03
    -7.64434672E-04     6.98685114E-05     3.89294046E-04    -1.41142143E-04
     7.32747270E-05    -6.97234086E-05    -4.20055148E-03     1.74307384E-03
     4.43002965E-03    -1.42304013E-03     1.69427349E-04     5.16476036E-03
     1.24077100E-03    -1.21484146E-03    -7.83679352E-04     2.80722781E-03
    -3.65204532E-04    -1.61458229E-03     7.05871481E-04    -6.63904387E-04
     3.30410268E-04    -7.77385109E-05     1.98526760E-03    -2.17693965E-03
     5.02530821E-04     3.31653450E-03    -1.02458411E-03     2.15729810E-05
     6.34606741E-04    -1.59157586E-04     5.53440841E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.423739213128
                       Error (a.u.) : 1.878065372876163E-002
                    Variance (a.u.) : 7.05425908959296

 Computing derivatives.
  [CPU time: 1m elapsed, 2m16s remaining]
 Done. [total CPU time: 3m18s]

 Performing matrix algebra.
  Found 2 parameters with negligible derivatives.
  Found 2 singularities inverting S (stage 1).
  Found 2 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 17s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  8.31245735E-01     1.90276787E-04     1.00047879E-03    -3.33336025E-03
    -1.06285563E-02    -2.06825319E-02    -3.31082626E-02    -4.65549192E-02
    -5.83804447E-02     8.31263651E-01     1.94252239E-03     4.41113054E-04
    -3.90750577E-03    -9.96880689E-03    -1.56093950E-02    -1.56550544E-02
    -8.42272354E-05     4.77036583E-02     1.52921491E-01 Bm  3.68204912E+00
    -1.54622659E-04    -6.77975081E-05    -2.65278397E-05    -1.02366660E-05
    -3.74844065E-06 BP  3.60007753E+00     4.76946712E-05     2.22220597E-05
     3.12499137E-05     1.40389565E-05    -1.74567807E-04     8.01182846E-05
     2.68916115E-05     1.25255809E-05     6.28396248E-06     5.35114654E-06
     2.09794311E-06     3.65593323E-04    -2.06155399E-04    -7.35635085E-05
    -1.07832135E-05     1.05330339E-05     7.83525226E-06     2.41313785E-06
     1.27277519E-06     7.45445902E-08    -1.45864629E-07    -6.75700200E-05
    -1.90685612E-04    -3.75245806E-05    -3.54780705E-06    -8.97632492E-08
     6.89619531E-07     1.21788473E-07     9.07294114E-08    -4.36704203E-07
    -2.57860604E-07    -3.53033485E-06    -5.95832635E-07    -3.03473386E-05
    -1.13625895E-05    -2.94723751E-05    -1.18480772E-05     1.13253900E-06
    -5.01714746E-05     4.23438862E-06    -7.32858132E-06     6.72344691E-07
     3.70072560E-06    -4.68610239E-06    -1.59368296E-06    -3.01464957E-06
    -7.63729620E-07    -4.84868897E-06    -1.93306404E-06     4.25140951E-07
    -2.41225692E-05    -2.21968840E-06     2.01324732E-05    -3.74407733E-07
    -3.86973084E-06     1.75831992E-06    -1.20146334E-06    -3.47460038E-07
    -1.72257468E-06    -7.06544280E-07 BA  1.10000000E-08     1.10000000E-08
 Ju  4.48471375E+00     3.79361553E-03     1.30561490E-03    -2.28404461E-03
     2.08742123E-03    -7.39184116E-04     8.77691853E-05     9.18951399E-06
    -1.97715287E-06     6.68597239E-03     1.06478488E-03    -2.07425312E-03
     2.05297776E-03    -7.79564159E-04     1.02861456E-04     1.16003733E-05
    -2.68708773E-06 JX  4.88552558E+00    -1.81278601E-02     2.14530355E-03
    -2.86283148E-03     6.41556684E-03    -3.45846073E-03     3.36623999E-04
     1.37290378E-04    -2.57236011E-05 Jf  2.92415297E+00    -1.78789949E-04
    -1.39457373E-03    -1.68682051E-04     1.94407614E-03    -9.09580587E-04
     4.16993015E-04     1.83742329E-03    -1.30792058E-03    -1.67046400E-04
    -6.86244493E-04     2.03712496E-03    -4.58842982E-04    -2.58353042E-03
     4.85022365E-04     2.40411436E-03    -2.03941702E-04    -6.95699662E-05
     4.53387975E-04    -5.18744948E-04    -2.34835922E-04     2.27131579E-03
    -7.64434672E-04     6.98685114E-05     3.89294046E-04    -1.41142143E-04
     7.32747270E-05    -6.97234086E-05    -4.20055148E-03     1.74307384E-03
     4.43002965E-03    -1.42304013E-03     1.69427349E-04     5.16476036E-03
     1.24077100E-03    -1.21484146E-03    -7.83679352E-04     2.80722781E-03
    -3.65204532E-04    -1.61458229E-03     7.05871481E-04    -6.63904387E-04
     3.30410268E-04    -7.77385109E-05     1.98526760E-03    -2.17693965E-03
     5.02530821E-04     3.31653450E-03    -1.02458411E-03     2.15729810E-05
     6.34606741E-04    -1.59157586E-04     5.53440841E-05

                      Energy (a.u.) : -109.423739213128
                       Error (a.u.) : 1.878065372876163E-002
                    Variance (a.u.) : 7.05425908959296

 Writing parameters to correlation.out.10.

 Criterion for convergence satisfied.


 *     *     *     *     *     *     *     *     *     *     *     *

 ====================================
 PERFORMING POST-FIT VMC CALCULATION.
 ====================================


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

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Ion,    # up-spin, # down-spin
 1            4          3
 2            3          4
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (5000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  1.0668E-01
 Done. [total CPU time: 7s]

 Kinetic energy check performed.
  Slater determinants - gradient: optimal, Laplacian: optimal.
  Jastrow factor - gradient: optimal, Laplacian: optimal.
 End of report.

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  52.1260
 Acceptance ratio <levels 1-2>     (%)  =  49.9277
 Diffusion constant           (Bohr^2)  = 8.1563E-03
 Correlation time              (steps)  = 5.2319E+00 +- 1.2279E-01
 Efficiency               (au^-2 s^-1)  = 2.0403E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.469349978937
  Standard error                        +/-           0.003842638177

  Kinetic energy KEI (used in Total) (au) =         109.659765393748
  Standard error                        +/-           0.198314151426

  Kinetic energy TI                  (au) =         109.443126664111
  Standard error                        +/-           0.137919794487

  Kinetic energy FISQ                (au) =         109.226487934475
  Standard error                        +/-           0.187825981454

  Potential energy                   (au) =        -242.753097938378
  Standard error                        +/-           0.198526654819

  e-e interaction                    (au) =          61.126239846082
  Standard error                        +/-           0.017206757994

  e-n interaction                    (au) =        -303.879337784460
  Standard error                        +/-           0.204232858706

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.890589066895
  Standard error                        +/-           0.102212896420

  Maximum distance from origin       (au) =          10.236383863964

  Particles affected per move       (%) :  99.0809


 Time taken in block    : : :       64.8164


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

 Acceptance ratio <level 1>        (%)  =  52.1235
 Acceptance ratio <levels 1-2>     (%)  =  49.9305
 Diffusion constant           (Bohr^2)  = 8.1383E-03
 Correlation time              (steps)  = 6.6137E+00 +- 2.5659E-01
 Efficiency               (au^-2 s^-1)  = 6.1222E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.449061244519
  Standard error                        +/-           0.006201067137

  Kinetic energy KEI (used in Total) (au) =         110.862927377959
  Standard error                        +/-           0.232730413721

  Kinetic energy TI                  (au) =         110.329987879443
  Standard error                        +/-           0.366061369713

  Kinetic energy FISQ                (au) =         109.797048380927
  Standard error                        +/-           0.693991893524

  Potential energy                   (au) =        -243.935971188172
  Standard error                        +/-           0.232766502924

  e-e interaction                    (au) =          61.217738334813
  Standard error                        +/-           0.017166971924

  e-n interaction                    (au) =        -305.153709522985
  Standard error                        +/-           0.237411842153

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           7.627834416772
  Standard error                        +/-           1.126545315674

  Maximum distance from origin       (au) =           8.530806792578

  Particles affected per move       (%) :  99.0687


 Time taken in block    : : :       64.7549


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

 Acceptance ratio <level 1>        (%)  =  52.1072
 Acceptance ratio <levels 1-2>     (%)  =  49.9015
 Diffusion constant           (Bohr^2)  = 8.1466E-03
 Correlation time              (steps)  = 3.9019E+00 +- 7.5458E-02
 Efficiency               (au^-2 s^-1)  = 6.2643E+00
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.469494965748
  Standard error                        +/-           0.025063532041

  Kinetic energy KEI (used in Total) (au) =         111.026987224807
  Standard error                        +/-           0.260424132384

  Kinetic energy TI                  (au) =         109.883926936568
  Standard error                        +/-           0.155707462209

  Kinetic energy FISQ                (au) =         108.740866648329
  Standard error                        +/-           0.169720929545

  Potential energy                   (au) =        -244.120464756249
  Standard error                        +/-           0.261869883639

  e-e interaction                    (au) =          61.205014378843
  Standard error                        +/-           0.016918272088

  e-n interaction                    (au) =        -305.325479135091
  Standard error                        +/-           0.265566673892

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =         126.012426756153
  Standard error                        +/-          28.037726317816

  Maximum distance from origin       (au) =           8.742045498787

  Particles affected per move       (%) :  99.0784


 Time taken in block    : : :       64.9336


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

 Acceptance ratio <level 1>        (%)  =  52.1123
 Acceptance ratio <levels 1-2>     (%)  =  49.9216
 Diffusion constant           (Bohr^2)  = 8.1966E-03
 Correlation time              (steps)  = 5.9153E+00 +- 3.1407E-01
 Efficiency               (au^-2 s^-1)  = 6.6388E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.436774680379
  Standard error                        +/-           0.005580760914

  Kinetic energy KEI (used in Total) (au) =         110.596321103858
  Standard error                        +/-           0.213303618748

  Kinetic energy TI                  (au) =         109.883833624072
  Standard error                        +/-           0.163919795727

  Kinetic energy FISQ                (au) =         109.171346144286
  Standard error                        +/-           0.240769966474

  Potential energy                   (au) =        -243.657078349931
  Standard error                        +/-           0.213597375702

  e-e interaction                    (au) =          61.200815582896
  Standard error                        +/-           0.016930461026

  e-n interaction                    (au) =        -304.857893932827
  Standard error                        +/-           0.218254474091

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           6.312030341574
  Standard error                        +/-           1.485482704639

  Maximum distance from origin       (au) =           8.285213235894

  Particles affected per move       (%) :  99.0832


 Time taken in block    : : :       80.6855


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

 Acceptance ratio <level 1>        (%)  =  52.1181
 Acceptance ratio <levels 1-2>     (%)  =  49.9263
 Diffusion constant           (Bohr^2)  = 8.1741E-03
 Correlation time              (steps)  = 6.0735E+00 +- 1.8744E-01
 Efficiency               (au^-2 s^-1)  = 1.3323E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.438039352189
  Standard error                        +/-           0.004364083197

  Kinetic energy KEI (used in Total) (au) =         110.076558338989
  Standard error                        +/-           0.201802872708

  Kinetic energy TI                  (au) =         109.586968604226
  Standard error                        +/-           0.141327702620

  Kinetic energy FISQ                (au) =         109.097378869464
  Standard error                        +/-           0.197673575793

  Potential energy                   (au) =        -243.138580256872
  Standard error                        +/-           0.201481213458

  e-e interaction                    (au) =          61.152730365861
  Standard error                        +/-           0.016995651761

  e-n interaction                    (au) =        -304.291310622733
  Standard error                        +/-           0.206538587953

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           3.812230252265
  Standard error                        +/-           0.182008466199

  Maximum distance from origin       (au) =           9.583576967788

  Particles affected per move       (%) :  99.0266


 Time taken in block    : : :       64.8350


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

 Acceptance ratio <level 1>        (%)  =  52.1121
 Acceptance ratio <levels 1-2>     (%)  =  49.9177
 Diffusion constant           (Bohr^2)  = 8.1600E-03
 Correlation time              (steps)  = 4.9668E+00 +- 1.1441E-01
 Efficiency               (au^-2 s^-1)  = 1.4164E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.448813928193
  Standard error                        +/-           0.004708206627

  Kinetic energy KEI (used in Total) (au) =         109.659137231922
  Standard error                        +/-           0.199012651993

  Kinetic energy TI                  (au) =         109.421009961371
  Standard error                        +/-           0.147595652398

  Kinetic energy FISQ                (au) =         109.182882690820
  Standard error                        +/-           0.218382667012

  Potential energy                   (au) =        -242.731933725808
  Standard error                        +/-           0.198564921695

  e-e interaction                    (au) =          61.170808562644
  Standard error                        +/-           0.017134562238

  e-n interaction                    (au) =        -303.902742288453
  Standard error                        +/-           0.203458208272

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           4.382292935600
  Standard error                        +/-           0.274129050053

  Maximum distance from origin       (au) =           8.918040915190

  Particles affected per move       (%) :  99.0547


 Time taken in block    : : :       64.8740


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

 Acceptance ratio <level 1>        (%)  =  52.0840
 Acceptance ratio <levels 1-2>     (%)  =  49.8888
 Diffusion constant           (Bohr^2)  = 8.1329E-03
 Correlation time              (steps)  = 4.3081E+00 +- 1.0023E-01
 Efficiency               (au^-2 s^-1)  = 1.7599E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.473515081138
  Standard error                        +/-           0.014233525572

  Kinetic energy KEI (used in Total) (au) =         110.585020662514
  Standard error                        +/-           0.228291547583

  Kinetic energy TI                  (au) =         109.770527449717
  Standard error                        +/-           0.150532619004

  Kinetic energy FISQ                (au) =         108.956034236920
  Standard error                        +/-           0.193453399648

  Potential energy                   (au) =        -243.682518309346
  Standard error                        +/-           0.230448145413

  e-e interaction                    (au) =          61.228908239855
  Standard error                        +/-           0.017261172508

  e-n interaction                    (au) =        -304.911426549200
  Standard error                        +/-           0.234920593247

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =          40.671393802485
  Standard error                        +/-           9.455516479889

  Maximum distance from origin       (au) =           8.016708029334

  Particles affected per move       (%) :  99.0876


 Time taken in block    : : :       64.8574


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

 Acceptance ratio <level 1>        (%)  =  52.1101
 Acceptance ratio <levels 1-2>     (%)  =  49.9084
 Diffusion constant           (Bohr^2)  = 8.1481E-03
 Correlation time              (steps)  = 3.7616E+00 +- 6.3662E-02
 Efficiency               (au^-2 s^-1)  = 1.3780E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.458983366057
  Standard error                        +/-           0.005495309183

  Kinetic energy KEI (used in Total) (au) =         109.628825554821
  Standard error                        +/-           0.194092941339

  Kinetic energy TI                  (au) =         109.346787062188
  Standard error                        +/-           0.147768435674

  Kinetic energy FISQ                (au) =         109.064748569555
  Standard error                        +/-           0.224492181742

  Potential energy                   (au) =        -242.711791486572
  Standard error                        +/-           0.194340249804

  e-e interaction                    (au) =          61.203102375107
  Standard error                        +/-           0.016077289581

  e-n interaction                    (au) =        -303.914893861679
  Standard error                        +/-           0.198950761190

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           5.952589046452
  Standard error                        +/-           1.033230399681

  Maximum distance from origin       (au) =           9.279301043691

  Particles affected per move       (%) :  99.0918


 Time taken in block    : : :       64.8174


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

 Acceptance ratio <level 1>        (%)  =  52.1337
 Acceptance ratio <levels 1-2>     (%)  =  49.9523
 Diffusion constant           (Bohr^2)  = 8.1634E-03
 Correlation time              (steps)  = 5.9983E+00 +- 1.9584E-01
 Efficiency               (au^-2 s^-1)  = 9.7842E+01
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.442098795937
  Standard error                        +/-           0.004998559556

  Kinetic energy KEI (used in Total) (au) =         110.249803697501
  Standard error                        +/-           0.211278292171

  Kinetic energy TI                  (au) =         110.141976881253
  Standard error                        +/-           0.489078414129

  Kinetic energy FISQ                (au) =         110.034150065005
  Standard error                        +/-           0.954413870214

  Potential energy                   (au) =        -243.315885059133
  Standard error                        +/-           0.211091843547

  e-e interaction                    (au) =          61.098672958619
  Standard error                        +/-           0.016661694424

  e-n interaction                    (au) =        -304.414558017750
  Standard error                        +/-           0.216210571541

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           5.255584701793
  Standard error                        +/-           0.392428615159

  Maximum distance from origin       (au) =           8.782063098901

  Particles affected per move       (%) :  99.0195


 Time taken in block    : : :       64.8418


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

 Acceptance ratio <level 1>        (%)  =  52.1122
 Acceptance ratio <levels 1-2>     (%)  =  49.9202
 Diffusion constant           (Bohr^2)  = 8.1599E-03
 Correlation time              (steps)  = 6.0636E+00 +- 2.4750E-01
 Efficiency               (au^-2 s^-1)  = 1.1100E+02
 No. of VMC steps per process           = 12500

  Block average energies (au)

  Total energy                       (au) =        -109.442169567858
  Standard error                        +/-           0.004803040898

  Kinetic energy KEI (used in Total) (au) =         109.928136995461
  Standard error                        +/-           0.204718673759

  Kinetic energy TI                  (au) =         109.776865121856
  Standard error                        +/-           0.195940470246

  Kinetic energy FISQ                (au) =         109.625593248251
  Standard error                        +/-           0.335446317806

  Potential energy                   (au) =        -242.994289129014
  Standard error                        +/-           0.205009077703

  e-e interaction                    (au) =          61.213025848775
  Standard error                        +/-           0.016796577519

  e-n interaction                    (au) =        -304.207314977788
  Standard error                        +/-           0.209928363929

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           4.584828635141
  Standard error                        +/-           0.391582928446

  Maximum distance from origin       (au) =           8.369547668512

  Particles affected per move       (%) :  99.0507


 Time taken in block    : : :       64.8135

 =========================================================================
 FINAL RESULT:

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.452830096096 +/- 0.003216531737      No correction
 -109.452830096096 +/- 0.007393449925      Correlation time method
 -109.452830096095 +/- 0.006941900431      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 20.750179995513 +- 12.225559788966

 =========================================================================


 Total CASINO CPU time  : : :     9060.7686
 Total CASINO real time : : :     9146.5010


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2014/09/26 17:41:54.094

--Job's stderr--

2529.node1

Job finished: Fri Sep 26 17:41:54 CST 2014
