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 15:53:41 CST 2014
 ------------------------------------------------------------------------------

                   #####
                  ##   ##    ##     ####   ##  #   ##   ####
                  ##        ####   ##      ##  ##  ##  ##  ##
                  ##       ##  ##   ####   ##  ### ##  ##  ##
                  ##       ######      ##  ##  ## ###  ##  ##
                  ##   ##  ##  ##  ##  ##  ##  ##  ##  ##  ##
                   #####   ##  ##   ####   ##  ##   #   ####

                     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 16:02:45.577

 Running in parallel using 12 MPI processes.

 Using shared memory within nodes. Ranks of processes on node 1:
 0 3 6 9

 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)      :  12
 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)     :  20
 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. :  Applied
    Expansion order e-N  :  3
    Expansion order e-e  :  3
    Spin dependence      :  0
    Cutoff (optimizable) :  3.599962050540
    No. of free params   :  6 + 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 cusps, e-N cusps and irrotational-backflow constraints
 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.

 Shared memory
 =============

 Maximum shared memory required : 129952 bytes = 1.29952E-1 MB
 (BG_SHAREDMEMSIZE via --user.shmemsize on Blue Gene machines)


 Setup complete.

 Time taken in setup    : : :        0.0860

 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:  1.0549E-01
 Done. [total CPU time: 0s]

 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>        (%)  =  52.2408
 Acceptance ratio <levels 1-2>     (%)  =  50.0410
 Diffusion constant           (Bohr^2)  = 1.0796E-02
 Correlation time              (steps)  = 3.2829E+00 +- 4.7503E-02
 Efficiency               (au^-2 s^-1)  = 4.4563E+03
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.443772134220
  Standard error                        +/-           0.003120160239

  Kinetic energy KEI (used in Total) (au) =         111.563137266047
  Standard error                        +/-           0.210017378739

  Kinetic energy TI                  (au) =         110.371105219784
  Standard error                        +/-           0.140972546216

  Kinetic energy FISQ                (au) =         109.179073173521
  Standard error                        +/-           0.190591728370

  Potential energy                   (au) =        -244.630891965961
  Standard error                        +/-           0.209889510727

  e-e interaction                    (au) =          61.184127631905
  Standard error                        +/-           0.017256828292

  e-n interaction                    (au) =        -305.815019597867
  Standard error                        +/-           0.214693383688

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.905123343429
  Standard error                        +/-           0.030261486400

  Maximum distance from origin       (au) =           9.698604740792


 Time taken in block    : : :        7.1759


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

 Acceptance ratio <level 1>        (%)  =  52.2934
 Acceptance ratio <levels 1-2>     (%)  =  50.0952
 Diffusion constant           (Bohr^2)  = 1.0774E-02
 Correlation time              (steps)  = 3.4023E+00 +- 4.9872E-02
 Efficiency               (au^-2 s^-1)  = 4.3070E+03
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.448367771653
  Standard error                        +/-           0.003113901749

  Kinetic energy KEI (used in Total) (au) =         108.483216719303
  Standard error                        +/-           0.206947843339

  Kinetic energy TI                  (au) =         108.847555076962
  Standard error                        +/-           0.144732699777

  Kinetic energy FISQ                (au) =         109.211893434622
  Standard error                        +/-           0.201286965574

  Potential energy                   (au) =        -241.555567056651
  Standard error                        +/-           0.206790953411

  e-e interaction                    (au) =          61.053362160133
  Standard error                        +/-           0.017002145833

  e-n interaction                    (au) =        -302.608929216783
  Standard error                        +/-           0.211641158381

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.900134234166
  Standard error                        +/-           0.038234204380

  Maximum distance from origin       (au) =          10.056360190278


 Time taken in block    : : :        7.1829


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

 Acceptance ratio <level 1>        (%)  =  52.2577
 Acceptance ratio <levels 1-2>     (%)  =  50.0586
 Diffusion constant           (Bohr^2)  = 1.0808E-02
 Correlation time              (steps)  = 3.2299E+00 +- 4.6482E-02
 Efficiency               (au^-2 s^-1)  = 4.3524E+03
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.457618907575
  Standard error                        +/-           0.003109240929

  Kinetic energy KEI (used in Total) (au) =         109.146939729046
  Standard error                        +/-           0.196192069526

  Kinetic energy TI                  (au) =         109.272838698795
  Standard error                        +/-           0.191169331087

  Kinetic energy FISQ                (au) =         109.398737668543
  Standard error                        +/-           0.327951114518

  Potential energy                   (au) =        -242.228541202315
  Standard error                        +/-           0.196099479379

  e-e interaction                    (au) =          61.169397738044
  Standard error                        +/-           0.016896005332

  e-n interaction                    (au) =        -303.397938940360
  Standard error                        +/-           0.201019333835

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.948465848852
  Standard error                        +/-           0.049150151689

  Maximum distance from origin       (au) =           8.020717376720


 Time taken in block    : : :        7.3019


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

 Acceptance ratio <level 1>        (%)  =  52.2581
 Acceptance ratio <levels 1-2>     (%)  =  50.0602
 Diffusion constant           (Bohr^2)  = 1.0796E-02
 Correlation time              (steps)  = 3.2647E+00 +- 4.6925E-02
 Efficiency               (au^-2 s^-1)  = 2.6927E+03
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.442350703860
  Standard error                        +/-           0.003060115328

  Kinetic energy KEI (used in Total) (au) =         110.435209324906
  Standard error                        +/-           0.218629617728

  Kinetic energy TI                  (au) =         110.066205619481
  Standard error                        +/-           0.317039878883

  Kinetic energy FISQ                (au) =         109.697201914055
  Standard error                        +/-           0.595399441267

  Potential energy                   (au) =        -243.501542594460
  Standard error                        +/-           0.218578959970

  e-e interaction                    (au) =          61.196910990613
  Standard error                        +/-           0.016699778379

  e-n interaction                    (au) =        -304.698453585073
  Standard error                        +/-           0.223669006915

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.889018172523
  Standard error                        +/-           0.055284122694

  Maximum distance from origin       (au) =           8.654856498423


 Time taken in block    : : :       12.0442


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

 Acceptance ratio <level 1>        (%)  =  52.2701
 Acceptance ratio <levels 1-2>     (%)  =  50.0732
 Diffusion constant           (Bohr^2)  = 1.0793E-02
 Correlation time              (steps)  = 3.3320E+00 +- 4.8355E-02
 Efficiency               (au^-2 s^-1)  = 2.6395E+03
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.451571903644
  Standard error                        +/-           0.003062705901

  Kinetic energy KEI (used in Total) (au) =         108.182998902521
  Standard error                        +/-           0.190283650675

  Kinetic energy TI                  (au) =         108.566312974221
  Standard error                        +/-           0.124658715376

  Kinetic energy FISQ                (au) =         108.949627045923
  Standard error                        +/-           0.162822292403

  Potential energy                   (au) =        -241.258553371858
  Standard error                        +/-           0.190174706728

  e-e interaction                    (au) =          61.161429105556
  Standard error                        +/-           0.016717651091

  e-n interaction                    (au) =        -302.419982477413
  Standard error                        +/-           0.195436665606

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.880190533572
  Standard error                        +/-           0.027358730180

  Maximum distance from origin       (au) =           8.459443709157


 Time taken in block    : : :       12.0952


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

 Acceptance ratio <level 1>        (%)  =  52.2807
 Acceptance ratio <levels 1-2>     (%)  =  50.0785
 Diffusion constant           (Bohr^2)  = 1.0805E-02
 Correlation time              (steps)  = 3.4977E+00 +- 5.2062E-02
 Efficiency               (au^-2 s^-1)  = 3.3020E+03
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.448905721522
  Standard error                        +/-           0.003050795263

  Kinetic energy KEI (used in Total) (au) =         107.374352338563
  Standard error                        +/-           0.193044230801

  Kinetic energy TI                  (au) =         108.397376718486
  Standard error                        +/-           0.156271108416

  Kinetic energy FISQ                (au) =         109.420401098408
  Standard error                        +/-           0.246568933816

  Potential energy                   (au) =        -240.447240625779
  Standard error                        +/-           0.192979598890

  e-e interaction                    (au) =          61.118899467163
  Standard error                        +/-           0.017090457638

  e-n interaction                    (au) =        -301.566140092943
  Standard error                        +/-           0.198194837310

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.891009113986
  Standard error                        +/-           0.037134228337

  Maximum distance from origin       (au) =           8.645335582690


 Time taken in block    : : :        9.1576


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

 Acceptance ratio <level 1>        (%)  =  52.2842
 Acceptance ratio <levels 1-2>     (%)  =  50.0803
 Diffusion constant           (Bohr^2)  = 1.0810E-02
 Correlation time              (steps)  = 3.4038E+00 +- 5.0191E-02
 Efficiency               (au^-2 s^-1)  = 4.2654E+03
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.440861320813
  Standard error                        +/-           0.003053415532

  Kinetic energy KEI (used in Total) (au) =         108.429834595337
  Standard error                        +/-           0.201102788540

  Kinetic energy TI                  (au) =         108.888941852793
  Standard error                        +/-           0.147633429496

  Kinetic energy FISQ                (au) =         109.348049110248
  Standard error                        +/-           0.216878668045

  Potential energy                   (au) =        -241.494678481844
  Standard error                        +/-           0.201076737875

  e-e interaction                    (au) =          61.117523603546
  Standard error                        +/-           0.016404016418

  e-n interaction                    (au) =        -302.612202085389
  Standard error                        +/-           0.206275223250

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.858356851921
  Standard error                        +/-           0.030607208440

  Maximum distance from origin       (au) =           9.820454340425


 Time taken in block    : : :        7.4129


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

 Acceptance ratio <level 1>        (%)  =  52.2193
 Acceptance ratio <levels 1-2>     (%)  =  50.0230
 Diffusion constant           (Bohr^2)  = 1.0797E-02
 Correlation time              (steps)  = 3.3591E+00 +- 4.8956E-02
 Efficiency               (au^-2 s^-1)  = 2.6360E+03
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.445562151767
  Standard error                        +/-           0.003158309544

  Kinetic energy KEI (used in Total) (au) =         112.075471344922
  Standard error                        +/-           0.242203879652

  Kinetic energy TI                  (au) =         110.669397397009
  Standard error                        +/-           0.199858062595

  Kinetic energy FISQ                (au) =         109.263323449096
  Standard error                        +/-           0.315410513534

  Potential energy                   (au) =        -245.145016062383
  Standard error                        +/-           0.242110107044

  e-e interaction                    (au) =          61.156623660293
  Standard error                        +/-           0.016276410204

  e-n interaction                    (au) =        -306.301639722674
  Standard error                        +/-           0.245991015736

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.944153251467
  Standard error                        +/-           0.035182164378

  Maximum distance from origin       (au) =           7.704001631367


 Time taken in block    : : :       11.6182


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

 Acceptance ratio <level 1>        (%)  =  52.2715
 Acceptance ratio <levels 1-2>     (%)  =  50.0655
 Diffusion constant           (Bohr^2)  = 1.0796E-02
 Correlation time              (steps)  = 3.4549E+00 +- 5.1103E-02
 Efficiency               (au^-2 s^-1)  = 3.3493E+03
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.436321817988
  Standard error                        +/-           0.003021360158

  Kinetic energy KEI (used in Total) (au) =         109.537781227362
  Standard error                        +/-           0.217357836127

  Kinetic energy TI                  (au) =         109.341462246401
  Standard error                        +/-           0.156148485293

  Kinetic energy FISQ                (au) =         109.145143265439
  Standard error                        +/-           0.225406118427

  Potential energy                   (au) =        -242.598085611043
  Standard error                        +/-           0.217315046098

  e-e interaction                    (au) =          61.138892751624
  Standard error                        +/-           0.016914700029

  e-n interaction                    (au) =        -303.736978362668
  Standard error                        +/-           0.222432842762

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.886385840493
  Standard error                        +/-           0.039637065290

  Maximum distance from origin       (au) =           8.624630969819


 Time taken in block    : : :        9.1626


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

 Acceptance ratio <level 1>        (%)  =  52.2734
 Acceptance ratio <levels 1-2>     (%)  =  50.0806
 Diffusion constant           (Bohr^2)  = 1.0792E-02
 Correlation time              (steps)  = 3.4695E+00 +- 5.1694E-02
 Efficiency               (au^-2 s^-1)  = 2.5825E+03
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.453125555572
  Standard error                        +/-           0.003031496412

  Kinetic energy KEI (used in Total) (au) =         109.257237137921
  Standard error                        +/-           0.190172474269

  Kinetic energy TI                  (au) =         109.208417169053
  Standard error                        +/-           0.250141021449

  Kinetic energy FISQ                (au) =         109.159597200183
  Standard error                        +/-           0.464167104582

  Potential energy                   (au) =        -242.334345259187
  Standard error                        +/-           0.190201392285

  e-e interaction                    (au) =          61.129258419600
  Standard error                        +/-           0.016606062276

  e-n interaction                    (au) =        -303.463603678787
  Standard error                        +/-           0.195488769727

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.850831820149
  Standard error                        +/-           0.030000310595

  Maximum distance from origin       (au) =           8.806852670117


 Time taken in block    : : :       12.0602

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.446845798861 +/- 0.000973494870      No correction
 -109.446845798861 +/- 0.001787018883      Correlation time method
 -109.446845798861 +/- 0.001867933534      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.895366901056 +- 0.010022706047

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


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

 ================================================
 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 113 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 1667
 Total number of configurations                        : 20004

 Stored VMC result suggests minimum energy of -115.019158495583 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               113
 No. of configurations (C)      :             20004
 ---------------------------------------------------
 Configuration storage          :           546 KiB
 Vectors of size C              :           338 KiB
 Matrices of size P^2           :           609 KiB
 ---------------------------------------------------
 Total memory required per node :          1.45 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
 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.) : -109.451850990864
                       Error (a.u.) : 9.840718201221834E-003
                    Variance (a.u.) : 1.93718205325604

 Computing derivatives.
  [CPU time: 1m elapsed, 22s remaining]
 Done. [total CPU time: 1m21s]

 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: 12s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  8.31243459E-01    -4.06250452E-08    -4.34978027E-07    -1.07500700E-06
    -2.51980676E-06    -5.42671718E-06    -1.07666230E-05    -1.98821782E-05
    -3.45295123E-05     8.31243459E-01     4.05289868E-07     5.77485770E-07
    -9.24431531E-08    -2.04121809E-06    -5.84972078E-06    -1.23254430E-05
    -2.24558016E-05    -3.73702413E-05    -5.82894228E-05 Bm  3.68216019E+00
    -2.97044885E-08    -1.40962247E-08    -6.49098614E-09    -2.90208037E-09
    -1.25789869E-09 BP  3.59996205E+00    -3.38337501E-09    -1.61936413E-09
    -8.81805460E-09    -4.23400213E-09    -6.44679460E-09    -3.09365657E-09
 BA  1.10000000E-08     1.10000000E-08 Ju  4.48485975E+00     3.79484851E-03
     1.30697619E-03    -2.28341423E-03     2.08752885E-03    -7.39200953E-04
     8.77520896E-05     9.18218672E-06    -1.97976474E-06     6.68687402E-03
     1.06616870E-03    -2.07330125E-03     2.05327604E-03    -7.79530990E-04
     1.02847282E-04     1.15887878E-05    -2.69256235E-06 JX  4.88544641E+00
    -1.81265553E-02     2.14339199E-03    -2.86316267E-03     6.41543947E-03
    -3.45853462E-03     3.36588380E-04     1.37275930E-04    -2.57287824E-05
 Jf  2.92417797E+00    -1.78991957E-04    -1.39454298E-03    -1.68745483E-04
     1.94499930E-03    -9.09325694E-04     4.17220141E-04     1.83737580E-03
    -1.30631336E-03    -1.67619190E-04    -6.86168142E-04     2.03719663E-03
    -4.58864961E-04    -2.58338426E-03     4.85058729E-04     2.40461997E-03
    -2.03759758E-04    -6.93380749E-05     4.54012181E-04    -5.18703395E-04
    -2.34087439E-04     2.27151750E-03    -7.64373773E-04     6.99165530E-05
     3.89563236E-04    -1.41053372E-04     7.33799932E-05    -6.98743770E-05
    -4.20049608E-03     1.74304399E-03     4.43068640E-03    -1.42288939E-03
     1.69481210E-04     5.16476348E-03     1.24204611E-03    -1.21448779E-03
    -7.83591729E-04     2.80726655E-03    -3.65232646E-04    -1.61458507E-03
     7.05873405E-04    -6.63624485E-04     3.30518153E-04    -7.75915954E-05
     1.98595506E-03    -2.17691626E-03     5.03034564E-04     3.31653356E-03
    -1.02456007E-03     2.15970409E-05     6.34779945E-04    -1.59095516E-04
     5.54223238E-05

                      Energy (a.u.) : -109.451867598744
                       Error (a.u.) : 9.840337736570920E-003
                    Variance (a.u.) : 1.93703226438271

 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:  1.0898E-01
 Done. [total CPU time: 3s]

 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>        (%)  =  51.8452
 Acceptance ratio <levels 1-2>     (%)  =  49.6343
 Diffusion constant           (Bohr^2)  = 1.1029E-02
 Correlation time              (steps)  = 3.5189E+00 +- 5.2636E-02
 Efficiency               (au^-2 s^-1)  = 6.5467E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.445574617808
  Standard error                        +/-           0.003035589818

  Kinetic energy KEI (used in Total) (au) =         109.328294790746
  Standard error                        +/-           0.213602944422

  Kinetic energy TI                  (au) =         109.054776546629
  Standard error                        +/-           0.130689568855

  Kinetic energy FISQ                (au) =         108.781258302513
  Standard error                        +/-           0.152574207001

  Potential energy                   (au) =        -242.397851974248
  Standard error                        +/-           0.213504773212

  e-e interaction                    (au) =          61.246202365584
  Standard error                        +/-           0.019161314185

  e-n interaction                    (au) =        -303.644054339833
  Standard error                        +/-           0.219175031031

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.892213428870
  Standard error                        +/-           0.034538781397

  Maximum distance from origin       (au) =           8.769690906350

  Particles affected per move       (%) :  99.1059


 Time taken in block    : : :       45.8820


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

 Acceptance ratio <level 1>        (%)  =  51.8290
 Acceptance ratio <levels 1-2>     (%)  =  49.6218
 Diffusion constant           (Bohr^2)  = 1.1015E-02
 Correlation time              (steps)  = 3.3922E+00 +- 5.0116E-02
 Efficiency               (au^-2 s^-1)  = 6.8184E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.451917035743
  Standard error                        +/-           0.003120161516

  Kinetic energy KEI (used in Total) (au) =         108.101899540769
  Standard error                        +/-           0.203518627438

  Kinetic energy TI                  (au) =         108.609592780576
  Standard error                        +/-           0.148150955363

  Kinetic energy FISQ                (au) =         109.117286020383
  Standard error                        +/-           0.215029239309

  Potential energy                   (au) =        -241.177799142205
  Standard error                        +/-           0.203413092131

  e-e interaction                    (au) =          61.121461894763
  Standard error                        +/-           0.016461462856

  e-n interaction                    (au) =        -302.299261036967
  Standard error                        +/-           0.208397410937

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.928847144094
  Standard error                        +/-           0.062586463163

  Maximum distance from origin       (au) =          10.147370692029

  Particles affected per move       (%) :  99.0621


 Time taken in block    : : :       44.8302


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

 Acceptance ratio <level 1>        (%)  =  51.8362
 Acceptance ratio <levels 1-2>     (%)  =  49.6207
 Diffusion constant           (Bohr^2)  = 1.1044E-02
 Correlation time              (steps)  = 3.5156E+00 +- 5.2547E-02
 Efficiency               (au^-2 s^-1)  = 6.4898E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.448872883519
  Standard error                        +/-           0.003065473622

  Kinetic energy KEI (used in Total) (au) =         111.426089118058
  Standard error                        +/-           0.210495602334

  Kinetic energy TI                  (au) =         110.117956843548
  Standard error                        +/-           0.128672318744

  Kinetic energy FISQ                (au) =         108.809824569038
  Standard error                        +/-           0.147764861434

  Potential energy                   (au) =        -244.498944567272
  Standard error                        +/-           0.210419881965

  e-e interaction                    (au) =          61.201235191933
  Standard error                        +/-           0.016855145930

  e-n interaction                    (au) =        -305.700179759205
  Standard error                        +/-           0.215341482734

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.876960784310
  Standard error                        +/-           0.024508046266

  Maximum distance from origin       (au) =          11.161323329877

  Particles affected per move       (%) :  99.0772


 Time taken in block    : : :       46.7039


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

 Acceptance ratio <level 1>        (%)  =  51.8053
 Acceptance ratio <levels 1-2>     (%)  =  49.5911
 Diffusion constant           (Bohr^2)  = 1.1018E-02
 Correlation time              (steps)  = 3.4581E+00 +- 5.1128E-02
 Efficiency               (au^-2 s^-1)  = 6.4643E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.443329830212
  Standard error                        +/-           0.003127331243

  Kinetic energy KEI (used in Total) (au) =         110.109539683523
  Standard error                        +/-           0.209008823851

  Kinetic energy TI                  (au) =         109.667810580983
  Standard error                        +/-           0.156674183264

  Kinetic energy FISQ                (au) =         109.226081478443
  Standard error                        +/-           0.233571078289

  Potential energy                   (au) =        -243.176852079429
  Standard error                        +/-           0.208872898914

  e-e interaction                    (au) =          61.238826623419
  Standard error                        +/-           0.017492900024

  e-n interaction                    (au) =        -304.415678702847
  Standard error                        +/-           0.213579830770

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.928740220046
  Standard error                        +/-           0.035665475785

  Maximum distance from origin       (au) =           9.497301889417

  Particles affected per move       (%) :  99.1124


 Time taken in block    : : :       46.3879


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

 Acceptance ratio <level 1>        (%)  =  51.8273
 Acceptance ratio <levels 1-2>     (%)  =  49.6081
 Diffusion constant           (Bohr^2)  = 1.1010E-02
 Correlation time              (steps)  = 3.4084E+00 +- 5.0384E-02
 Efficiency               (au^-2 s^-1)  = 6.0298E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.432203269231
  Standard error                        +/-           0.003069102257

  Kinetic energy KEI (used in Total) (au) =         109.959707791506
  Standard error                        +/-           0.209063808692

  Kinetic energy TI                  (au) =         109.664202080707
  Standard error                        +/-           0.173638966508

  Kinetic energy FISQ                (au) =         109.368696369907
  Standard error                        +/-           0.276485050065

  Potential energy                   (au) =        -243.015893626431
  Standard error                        +/-           0.208958729122

  e-e interaction                    (au) =          61.179756948477
  Standard error                        +/-           0.016710514910

  e-n interaction                    (au) =        -304.195650574907
  Standard error                        +/-           0.214127977162

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.944885486277
  Standard error                        +/-           0.092547969352

  Maximum distance from origin       (au) =           9.243724965226

  Particles affected per move       (%) :  99.0732


 Time taken in block    : : :       50.0374


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

 Acceptance ratio <level 1>        (%)  =  51.8282
 Acceptance ratio <levels 1-2>     (%)  =  49.6146
 Diffusion constant           (Bohr^2)  = 1.1052E-02
 Correlation time              (steps)  = 3.4893E+00 +- 5.1779E-02
 Efficiency               (au^-2 s^-1)  = 6.8510E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.445034393811
  Standard error                        +/-           0.003062966921

  Kinetic energy KEI (used in Total) (au) =         108.900315530183
  Standard error                        +/-           0.204498518225

  Kinetic energy TI                  (au) =         108.996204377561
  Standard error                        +/-           0.135248865866

  Kinetic energy FISQ                (au) =         109.092093224938
  Standard error                        +/-           0.177291071297

  Potential energy                   (au) =        -241.969332489688
  Standard error                        +/-           0.204459196167

  e-e interaction                    (au) =          61.143096954123
  Standard error                        +/-           0.016454026343

  e-n interaction                    (au) =        -303.112429443810
  Standard error                        +/-           0.209415113002

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.865327615053
  Standard error                        +/-           0.031152351749

  Maximum distance from origin       (au) =          10.310504962598

  Particles affected per move       (%) :  99.0834


 Time taken in block    : : :       44.8532


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

 Acceptance ratio <level 1>        (%)  =  51.8415
 Acceptance ratio <levels 1-2>     (%)  =  49.6275
 Diffusion constant           (Bohr^2)  = 1.1019E-02
 Correlation time              (steps)  = 3.3165E+00 +- 4.8467E-02
 Efficiency               (au^-2 s^-1)  = 6.9062E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.453694241289
  Standard error                        +/-           0.003114919441

  Kinetic energy KEI (used in Total) (au) =         109.894699528508
  Standard error                        +/-           0.228494039159

  Kinetic energy TI                  (au) =         109.557305073045
  Standard error                        +/-           0.145152833226

  Kinetic energy FISQ                (au) =         109.219910617581
  Standard error                        +/-           0.174834491863

  Potential energy                   (au) =        -242.972376335490
  Standard error                        +/-           0.228430574636

  e-e interaction                    (au) =          61.137433010411
  Standard error                        +/-           0.016571460155

  e-n interaction                    (au) =        -304.109809345902
  Standard error                        +/-           0.232344659635

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.943762500355
  Standard error                        +/-           0.067524386257

  Maximum distance from origin       (au) =           8.050724737114

  Particles affected per move       (%) :  99.0847


 Time taken in block    : : :       44.9242


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

 Acceptance ratio <level 1>        (%)  =  51.8315
 Acceptance ratio <levels 1-2>     (%)  =  49.6171
 Diffusion constant           (Bohr^2)  = 1.1040E-02
 Correlation time              (steps)  = 3.3351E+00 +- 4.8788E-02
 Efficiency               (au^-2 s^-1)  = 6.7476E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.451327016931
  Standard error                        +/-           0.003144021087

  Kinetic energy KEI (used in Total) (au) =         109.051038259953
  Standard error                        +/-           0.207817742557

  Kinetic energy TI                  (au) =         109.135430973945
  Standard error                        +/-           0.176986568603

  Kinetic energy FISQ                (au) =         109.219823687937
  Standard error                        +/-           0.286756455830

  Potential energy                   (au) =        -242.126347842579
  Standard error                        +/-           0.207819208016

  e-e interaction                    (au) =          61.125676528021
  Standard error                        +/-           0.016529126754

  e-n interaction                    (au) =        -303.252024370599
  Standard error                        +/-           0.212396050339

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.953441359369
  Standard error                        +/-           0.048719947097

  Maximum distance from origin       (au) =           8.482531785733

  Particles affected per move       (%) :  99.1016


 Time taken in block    : : :       45.4971


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

 Acceptance ratio <level 1>        (%)  =  51.8459
 Acceptance ratio <levels 1-2>     (%)  =  49.6340
 Diffusion constant           (Bohr^2)  = 1.1046E-02
 Correlation time              (steps)  = 3.4316E+00 +- 5.0324E-02
 Efficiency               (au^-2 s^-1)  = 6.7712E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.434846036693
  Standard error                        +/-           0.003043944506

  Kinetic energy KEI (used in Total) (au) =         109.004977252340
  Standard error                        +/-           0.203101708710

  Kinetic energy TI                  (au) =         109.086994400398
  Standard error                        +/-           0.170676711933

  Kinetic energy FISQ                (au) =         109.169011548456
  Standard error                        +/-           0.275278621208

  Potential energy                   (au) =        -242.063805854727
  Standard error                        +/-           0.202963297722

  e-e interaction                    (au) =          61.122783468136
  Standard error                        +/-           0.016785184376

  e-n interaction                    (au) =        -303.186589322862
  Standard error                        +/-           0.207767753373

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.879385605712
  Standard error                        +/-           0.034062227630

  Maximum distance from origin       (au) =           8.227669084402

  Particles affected per move       (%) :  99.0787


 Time taken in block    : : :       45.8000


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

 Acceptance ratio <level 1>        (%)  =  51.8209
 Acceptance ratio <levels 1-2>     (%)  =  49.6114
 Diffusion constant           (Bohr^2)  = 1.1021E-02
 Correlation time              (steps)  = 3.5524E+00 +- 5.3319E-02
 Efficiency               (au^-2 s^-1)  = 6.5823E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.455457200217
  Standard error                        +/-           0.003088132320

  Kinetic energy KEI (used in Total) (au) =         107.951835648050
  Standard error                        +/-           0.198798968613

  Kinetic energy TI                  (au) =         108.643395007468
  Standard error                        +/-           0.179452144424

  Kinetic energy FISQ                (au) =         109.334954366885
  Standard error                        +/-           0.300769783639

  Potential energy                   (au) =        -241.031275413962
  Standard error                        +/-           0.198795904238

  e-e interaction                    (au) =          61.140882010565
  Standard error                        +/-           0.016561620472

  e-n interaction                    (au) =        -302.172157424527
  Standard error                        +/-           0.204172554912

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.879753167977
  Standard error                        +/-           0.023932720107

  Maximum distance from origin       (au) =           8.038125112235

  Particles affected per move       (%) :  99.0616


 Time taken in block    : : :       45.5031

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.446225652545 +/- 0.000976323377      No correction
 -109.446225652545 +/- 0.001811284862      Correlation time method
 -109.446225652547 +/- 0.001903897135      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.909331731206 +- 0.010646692752

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


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

 ================================================
 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 113 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 1667
 Total number of configurations                        : 20004

 Stored VMC result suggests minimum energy of -114.904588620752 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               113
 No. of configurations (C)      :             20004
 ---------------------------------------------------
 Configuration storage          :           546 KiB
 Vectors of size C              :           338 KiB
 Matrices of size P^2           :           609 KiB
 ---------------------------------------------------
 Total memory required per node :          1.45 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.3124346E-01*    -4.06250452E-08    -4.34978027E-07    -1.07500700E-06
    -2.51980676E-06    -5.42671718E-06    -1.07666230E-05    -1.98821782E-05
    -3.45295123E-05     8.3124346E-01*     4.05289868E-07     5.77485770E-07
    -9.24431531E-08    -2.04121809E-06    -5.84972078E-06    -1.23254430E-05
    -2.24558016E-05    -3.73702413E-05    -5.82894228E-05 Bm  3.6821602E+00*
    -2.97044885E-08    -1.40962247E-08    -6.49098614E-09    -2.90208037E-09
    -1.25789869E-09 BP  3.5999621E+00*    -3.38337501E-09    -1.61936413E-09
    -8.81805460E-09    -4.23400213E-09    -6.44679460E-09    -3.09365657E-09
 BA  1.1000000E-08*     1.1000000E-08* Ju  4.4848597E+00*     3.79484851E-03
     1.30697619E-03    -2.28341423E-03     2.08752885E-03    -7.39200953E-04
     8.77520896E-05     9.18218672E-06    -1.97976474E-06     6.68687402E-03
     1.06616870E-03    -2.07330125E-03     2.05327604E-03    -7.79530990E-04
     1.02847282E-04     1.15887878E-05    -2.69256235E-06 JX  4.8854464E+00*
    -1.81265553E-02     2.14339199E-03    -2.86316267E-03     6.41543947E-03
    -3.45853462E-03     3.36588380E-04     1.37275930E-04    -2.57287824E-05
 Jf  2.9241780E+00*    -1.78991957E-04    -1.39454298E-03    -1.68745483E-04
     1.94499930E-03    -9.09325694E-04     4.17220141E-04     1.83737580E-03
    -1.30631336E-03    -1.67619190E-04    -6.86168142E-04     2.03719663E-03
    -4.58864961E-04    -2.58338426E-03     4.85058729E-04     2.40461997E-03
    -2.03759758E-04    -6.93380749E-05     4.54012181E-04    -5.18703395E-04
    -2.34087439E-04     2.27151750E-03    -7.64373773E-04     6.99165530E-05
     3.89563236E-04    -1.41053372E-04     7.33799932E-05    -6.98743770E-05
    -4.20049608E-03     1.74304399E-03     4.43068640E-03    -1.42288939E-03
     1.69481210E-04     5.16476348E-03     1.24204611E-03    -1.21448779E-03
    -7.83591729E-04     2.80726655E-03    -3.65232646E-04    -1.61458507E-03
     7.05873405E-04    -6.63624485E-04     3.30518153E-04    -7.75915954E-05
     1.98595506E-03    -2.17691626E-03     5.03034564E-04     3.31653356E-03
    -1.02456007E-03     2.15970409E-05     6.34779945E-04    -1.59095516E-04
     5.54223238E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.452618487895
                       Error (a.u.) : 9.636848992704672E-003
                    Variance (a.u.) : 1.85774864559789

 Computing derivatives.
  [CPU time: 1m elapsed, 20s remaining]
 Done. [total CPU time: 1m22s]

 Performing matrix algebra.
  Found 17 parameters with negligible derivatives.
  Found 17 singularities inverting S (stage 1).
  Found 17 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 11s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  8.31243459E-01    -4.06250452E-08    -4.34978027E-07    -1.07500700E-06
    -2.51980676E-06    -5.42671718E-06    -1.07666230E-05    -1.98821782E-05
    -3.45295123E-05     8.31243459E-01     4.05289868E-07     5.77485770E-07
    -9.24431531E-08    -2.04121809E-06    -5.84972078E-06    -1.23254430E-05
    -2.24558016E-05    -3.73702413E-05    -5.82894228E-05 Bm  3.68216019E+00
    -2.97044885E-08    -1.40962247E-08    -6.49098614E-09    -2.90208037E-09
    -1.25789869E-09 BP  3.59996205E+00    -3.38337501E-09    -1.61936413E-09
    -8.81805460E-09    -4.23400213E-09    -6.44679460E-09    -3.09365657E-09
 BA  1.10000000E-08     1.10000000E-08 Ju  4.48485975E+00     3.79484851E-03
     1.30697619E-03    -2.28341423E-03     2.08752885E-03    -7.39200953E-04
     8.77520896E-05     9.18218672E-06    -1.97976474E-06     6.68687402E-03
     1.06616870E-03    -2.07330125E-03     2.05327604E-03    -7.79530990E-04
     1.02847282E-04     1.15887878E-05    -2.69256235E-06 JX  4.88544641E+00
    -1.81265553E-02     2.14339199E-03    -2.86316267E-03     6.41543947E-03
    -3.45853462E-03     3.36588380E-04     1.37275930E-04    -2.57287824E-05
 Jf  2.92417797E+00    -1.78991957E-04    -1.39454298E-03    -1.68745483E-04
     1.94499930E-03    -9.09325694E-04     4.17220141E-04     1.83737580E-03
    -1.30631336E-03    -1.67619190E-04    -6.86168142E-04     2.03719663E-03
    -4.58864961E-04    -2.58338426E-03     4.85058729E-04     2.40461997E-03
    -2.03759758E-04    -6.93380749E-05     4.54012181E-04    -5.18703395E-04
    -2.34087439E-04     2.27151750E-03    -7.64373773E-04     6.99165530E-05
     3.89563236E-04    -1.41053372E-04     7.33799932E-05    -6.98743770E-05
    -4.20049608E-03     1.74304399E-03     4.43068640E-03    -1.42288939E-03
     1.69481210E-04     5.16476348E-03     1.24204611E-03    -1.21448779E-03
    -7.83591729E-04     2.80726655E-03    -3.65232646E-04    -1.61458507E-03
     7.05873405E-04    -6.63624485E-04     3.30518153E-04    -7.75915954E-05
     1.98595506E-03    -2.17691626E-03     5.03034564E-04     3.31653356E-03
    -1.02456007E-03     2.15970409E-05     6.34779945E-04    -1.59095516E-04
     5.54223238E-05

                      Energy (a.u.) : -109.452618487895
                       Error (a.u.) : 9.636848992704672E-003
                    Variance (a.u.) : 1.85774864559789

 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:  1.0605E-01
 Done. [total CPU time: 4s]

 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>        (%)  =  52.2038
 Acceptance ratio <levels 1-2>     (%)  =  50.0093
 Diffusion constant           (Bohr^2)  = 1.0835E-02
 Correlation time              (steps)  = 3.5199E+00 +- 5.2412E-02
 Efficiency               (au^-2 s^-1)  = 6.3620E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.453216249766
  Standard error                        +/-           0.003058951334

  Kinetic energy KEI (used in Total) (au) =         108.920528969446
  Standard error                        +/-           0.202354186173

  Kinetic energy TI                  (au) =         109.019538264515
  Standard error                        +/-           0.150300236569

  Kinetic energy FISQ                (au) =         109.118547559583
  Standard error                        +/-           0.224449821423

  Potential energy                   (au) =        -241.997727784906
  Standard error                        +/-           0.202320128896

  e-e interaction                    (au) =          61.133875547383
  Standard error                        +/-           0.016876809851

  e-n interaction                    (au) =        -303.131603332289
  Standard error                        +/-           0.207577259073

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.889332234208
  Standard error                        +/-           0.038257452605

  Maximum distance from origin       (au) =           9.691500793675

  Particles affected per move       (%) :  99.0594


 Time taken in block    : : :       47.2728


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

 Acceptance ratio <level 1>        (%)  =  52.1790
 Acceptance ratio <levels 1-2>     (%)  =  49.9755
 Diffusion constant           (Bohr^2)  = 1.0844E-02
 Correlation time              (steps)  = 3.2467E+00 +- 4.7118E-02
 Efficiency               (au^-2 s^-1)  = 6.9684E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.443061933056
  Standard error                        +/-           0.003098555914

  Kinetic energy KEI (used in Total) (au) =         107.840282992705
  Standard error                        +/-           0.193474026190

  Kinetic energy TI                  (au) =         108.436712712184
  Standard error                        +/-           0.126804408390

  Kinetic energy FISQ                (au) =         109.033142431664
  Standard error                        +/-           0.165617445903

  Potential energy                   (au) =        -240.907327491454
  Standard error                        +/-           0.193432769619

  e-e interaction                    (au) =          61.124138567079
  Standard error                        +/-           0.016581476544

  e-n interaction                    (au) =        -302.031466058534
  Standard error                        +/-           0.198677700539

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.943273705018
  Standard error                        +/-           0.069338761006

  Maximum distance from origin       (au) =           8.635885208813

  Particles affected per move       (%) :  99.0488


 Time taken in block    : : :       45.4921


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

 Acceptance ratio <level 1>        (%)  =  52.2063
 Acceptance ratio <levels 1-2>     (%)  =  49.9993
 Diffusion constant           (Bohr^2)  = 1.0845E-02
 Correlation time              (steps)  = 3.2780E+00 +- 4.7321E-02
 Efficiency               (au^-2 s^-1)  = 6.7979E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.436302910366
  Standard error                        +/-           0.003085578345

  Kinetic energy KEI (used in Total) (au) =         108.929874725313
  Standard error                        +/-           0.206611133060

  Kinetic energy TI                  (au) =         109.267265030393
  Standard error                        +/-           0.310586507088

  Kinetic energy FISQ                (au) =         109.604655335474
  Standard error                        +/-           0.581463993912

  Potential energy                   (au) =        -241.990160201373
  Standard error                        +/-           0.206568247346

  e-e interaction                    (au) =          61.084687762308
  Standard error                        +/-           0.016542139494

  e-n interaction                    (au) =        -303.074847963681
  Standard error                        +/-           0.211531751504

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.880289463825
  Standard error                        +/-           0.042780388075

  Maximum distance from origin       (au) =           9.248584432591

  Particles affected per move       (%) :  99.1115


 Time taken in block    : : :       47.7338


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

 Acceptance ratio <level 1>        (%)  =  52.1959
 Acceptance ratio <levels 1-2>     (%)  =  50.0090
 Diffusion constant           (Bohr^2)  = 1.0843E-02
 Correlation time              (steps)  = 3.3535E+00 +- 4.9029E-02
 Efficiency               (au^-2 s^-1)  = 6.8313E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.442719360915
  Standard error                        +/-           0.003116657971

  Kinetic energy KEI (used in Total) (au) =         109.168139598055
  Standard error                        +/-           0.195543080688

  Kinetic energy TI                  (au) =         109.462230663219
  Standard error                        +/-           0.176176657022

  Kinetic energy FISQ                (au) =         109.756321728384
  Standard error                        +/-           0.292435199441

  Potential energy                   (au) =        -242.234841524664
  Standard error                        +/-           0.195453013233

  e-e interaction                    (au) =          61.145232012982
  Standard error                        +/-           0.016658776583

  e-n interaction                    (au) =        -303.380073537647
  Standard error                        +/-           0.200500536838

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.943019309870
  Standard error                        +/-           0.057088848882

  Maximum distance from origin       (au) =           9.114671870044

  Particles affected per move       (%) :  99.0597


 Time taken in block    : : :       44.9321


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

 Acceptance ratio <level 1>        (%)  =  52.2129
 Acceptance ratio <levels 1-2>     (%)  =  50.0038
 Diffusion constant           (Bohr^2)  = 1.0840E-02
 Correlation time              (steps)  = 3.3572E+00 +- 4.9138E-02
 Efficiency               (au^-2 s^-1)  = 6.5646E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.448556486406
  Standard error                        +/-           0.003141044274

  Kinetic energy KEI (used in Total) (au) =         107.889882063950
  Standard error                        +/-           0.202152096899

  Kinetic energy TI                  (au) =         108.925056508783
  Standard error                        +/-           0.324965721449

  Kinetic energy FISQ                (au) =         109.960230953616
  Standard error                        +/-           0.616363447059

  Potential energy                   (au) =        -240.962421116049
  Standard error                        +/-           0.202055874030

  e-e interaction                    (au) =          61.130260474515
  Standard error                        +/-           0.016501207910

  e-n interaction                    (au) =        -302.092681590565
  Standard error                        +/-           0.207243613261

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.964579730011
  Standard error                        +/-           0.059029444943

  Maximum distance from origin       (au) =          10.188741830931

  Particles affected per move       (%) :  99.0757


 Time taken in block    : : :       46.1940


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

 Acceptance ratio <level 1>        (%)  =  52.1882
 Acceptance ratio <levels 1-2>     (%)  =  49.9815
 Diffusion constant           (Bohr^2)  = 1.0826E-02
 Correlation time              (steps)  = 3.4625E+00 +- 5.1249E-02
 Efficiency               (au^-2 s^-1)  = 6.8271E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.440753838899
  Standard error                        +/-           0.003072198021

  Kinetic energy KEI (used in Total) (au) =         108.996209811844
  Standard error                        +/-           0.205746262217

  Kinetic energy TI                  (au) =         109.109262348719
  Standard error                        +/-           0.153938271639

  Kinetic energy FISQ                (au) =         109.222314885593
  Standard error                        +/-           0.227323184384

  Potential energy                   (au) =        -242.060946216436
  Standard error                        +/-           0.205603680635

  e-e interaction                    (au) =          61.162141131394
  Standard error                        +/-           0.016183862196

  e-n interaction                    (au) =        -303.223087347830
  Standard error                        +/-           0.210009733078

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.873247074024
  Standard error                        +/-           0.031939283750

  Maximum distance from origin       (au) =           8.434342161267

  Particles affected per move       (%) :  99.0822


 Time taken in block    : : :       45.1671


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

 Acceptance ratio <level 1>        (%)  =  52.2098
 Acceptance ratio <levels 1-2>     (%)  =  50.0064
 Diffusion constant           (Bohr^2)  = 1.0821E-02
 Correlation time              (steps)  = 3.3714E+00 +- 4.9128E-02
 Efficiency               (au^-2 s^-1)  = 6.9212E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.446726972129
  Standard error                        +/-           0.003034545431

  Kinetic energy KEI (used in Total) (au) =         109.514230167233
  Standard error                        +/-           0.261779798560

  Kinetic energy TI                  (au) =         109.660847564352
  Standard error                        +/-           0.350601104038

  Kinetic energy FISQ                (au) =         109.807464961470
  Standard error                        +/-           0.651355243941

  Potential energy                   (au) =        -242.584939705057
  Standard error                        +/-           0.261723959661

  e-e interaction                    (au) =          61.143725161420
  Standard error                        +/-           0.016443210558

  e-n interaction                    (au) =        -303.728664866478
  Standard error                        +/-           0.265420452990

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.878895213625
  Standard error                        +/-           0.030368646282

  Maximum distance from origin       (au) =           7.720384590520

  Particles affected per move       (%) :  99.0828


 Time taken in block    : : :       45.6190


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

 Acceptance ratio <level 1>        (%)  =  52.1893
 Acceptance ratio <levels 1-2>     (%)  =  49.9793
 Diffusion constant           (Bohr^2)  = 1.0848E-02
 Correlation time              (steps)  = 3.4923E+00 +- 5.1550E-02
 Efficiency               (au^-2 s^-1)  = 6.5285E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.448945613003
  Standard error                        +/-           0.003113688154

  Kinetic energy KEI (used in Total) (au) =         111.058032273373
  Standard error                        +/-           0.220389788970

  Kinetic energy TI                  (au) =         110.052099920587
  Standard error                        +/-           0.136061292182

  Kinetic energy FISQ                (au) =         109.046167567801
  Standard error                        +/-           0.159205660399

  Potential energy                   (au) =        -244.130960452070
  Standard error                        +/-           0.220289598569

  e-e interaction                    (au) =          61.213615569013
  Standard error                        +/-           0.016976458951

  e-n interaction                    (au) =        -305.344576021082
  Standard error                        +/-           0.225026407983

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.919028768358
  Standard error                        +/-           0.034805760834

  Maximum distance from origin       (au) =           8.750062085109

  Particles affected per move       (%) :  99.0718


 Time taken in block    : : :       45.7120


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

 Acceptance ratio <level 1>        (%)  =  52.1724
 Acceptance ratio <levels 1-2>     (%)  =  49.9722
 Diffusion constant           (Bohr^2)  = 1.0804E-02
 Correlation time              (steps)  = 3.5687E+00 +- 5.3344E-02
 Efficiency               (au^-2 s^-1)  = 6.2942E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.458310852646
  Standard error                        +/-           0.003037263972

  Kinetic energy KEI (used in Total) (au) =         108.908310205895
  Standard error                        +/-           0.190619760737

  Kinetic energy TI                  (au) =         109.016433703279
  Standard error                        +/-           0.140371679383

  Kinetic energy FISQ                (au) =         109.124557200664
  Standard error                        +/-           0.205026793825

  Potential energy                   (au) =        -241.990603624234
  Standard error                        +/-           0.190568882806

  e-e interaction                    (au) =          61.193431196695
  Standard error                        +/-           0.017454981587

  e-n interaction                    (au) =        -303.184034820930
  Standard error                        +/-           0.195920507643

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.838302028168
  Standard error                        +/-           0.018487481159

  Maximum distance from origin       (au) =           8.629415338479

  Particles affected per move       (%) :  99.0861


 Time taken in block    : : :       48.4366


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

 Acceptance ratio <level 1>        (%)  =  52.1654
 Acceptance ratio <levels 1-2>     (%)  =  49.9631
 Diffusion constant           (Bohr^2)  = 1.0841E-02
 Correlation time              (steps)  = 3.3285E+00 +- 4.8465E-02
 Efficiency               (au^-2 s^-1)  = 6.9736E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.450333301197
  Standard error                        +/-           0.003062163718

  Kinetic energy KEI (used in Total) (au) =         109.949217042412
  Standard error                        +/-           0.262183909821

  Kinetic energy TI                  (au) =         109.547829037585
  Standard error                        +/-           0.188029307918

  Kinetic energy FISQ                (au) =         109.146441032759
  Standard error                        +/-           0.269120589029

  Potential energy                   (au) =        -243.023532909303
  Standard error                        +/-           0.262215167361

  e-e interaction                    (au) =          61.169715796895
  Standard error                        +/-           0.016168422981

  e-n interaction                    (au) =        -304.193248706197
  Standard error                        +/-           0.266211467739

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.890190758826
  Standard error                        +/-           0.030796524754

  Maximum distance from origin       (au) =           8.881792442422

  Particles affected per move       (%) :  99.0897


 Time taken in block    : : :       45.5851

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.446892751838 +/- 0.000974699490      No correction
 -109.446892751838 +/- 0.001796691680      Correlation time method
 -109.446892751838 +/- 0.001876504456      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.902015828593 +- 0.012374513652

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


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

 ================================================
 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 113 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 1667
 Total number of configurations                        : 20004

 Stored VMC result suggests minimum energy of -114.892495938644 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               113
 No. of configurations (C)      :             20004
 ---------------------------------------------------
 Configuration storage          :           546 KiB
 Vectors of size C              :           338 KiB
 Matrices of size P^2           :           609 KiB
 ---------------------------------------------------
 Total memory required per node :          1.45 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.3124346E-01*    -4.06250452E-08    -4.34978027E-07    -1.07500700E-06
    -2.51980676E-06    -5.42671718E-06    -1.07666230E-05    -1.98821782E-05
    -3.45295123E-05     8.3124346E-01*     4.05289868E-07     5.77485770E-07
    -9.24431531E-08    -2.04121809E-06    -5.84972078E-06    -1.23254430E-05
    -2.24558016E-05    -3.73702413E-05    -5.82894228E-05 Bm  3.6821602E+00*
    -2.97044885E-08    -1.40962247E-08    -6.49098614E-09    -2.90208037E-09
    -1.25789869E-09 BP  3.5999621E+00*    -3.38337501E-09    -1.61936413E-09
    -8.81805460E-09    -4.23400213E-09    -6.44679460E-09    -3.09365657E-09
 BA  1.1000000E-08*     1.1000000E-08* Ju  4.4848597E+00*     3.79484851E-03
     1.30697619E-03    -2.28341423E-03     2.08752885E-03    -7.39200953E-04
     8.77520896E-05     9.18218672E-06    -1.97976474E-06     6.68687402E-03
     1.06616870E-03    -2.07330125E-03     2.05327604E-03    -7.79530990E-04
     1.02847282E-04     1.15887878E-05    -2.69256235E-06 JX  4.8854464E+00*
    -1.81265553E-02     2.14339199E-03    -2.86316267E-03     6.41543947E-03
    -3.45853462E-03     3.36588380E-04     1.37275930E-04    -2.57287824E-05
 Jf  2.9241780E+00*    -1.78991957E-04    -1.39454298E-03    -1.68745483E-04
     1.94499930E-03    -9.09325694E-04     4.17220141E-04     1.83737580E-03
    -1.30631336E-03    -1.67619190E-04    -6.86168142E-04     2.03719663E-03
    -4.58864961E-04    -2.58338426E-03     4.85058729E-04     2.40461997E-03
    -2.03759758E-04    -6.93380749E-05     4.54012181E-04    -5.18703395E-04
    -2.34087439E-04     2.27151750E-03    -7.64373773E-04     6.99165530E-05
     3.89563236E-04    -1.41053372E-04     7.33799932E-05    -6.98743770E-05
    -4.20049608E-03     1.74304399E-03     4.43068640E-03    -1.42288939E-03
     1.69481210E-04     5.16476348E-03     1.24204611E-03    -1.21448779E-03
    -7.83591729E-04     2.80726655E-03    -3.65232646E-04    -1.61458507E-03
     7.05873405E-04    -6.63624485E-04     3.30518153E-04    -7.75915954E-05
     1.98595506E-03    -2.17691626E-03     5.03034564E-04     3.31653356E-03
    -1.02456007E-03     2.15970409E-05     6.34779945E-04    -1.59095516E-04
     5.54223238E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.440415249242
                       Error (a.u.) : 9.637044411370423E-003
                    Variance (a.u.) : 1.85782399023446

 Computing derivatives.
  [CPU time: 1m elapsed, 19s remaining]
 Done. [total CPU time: 1m25s]

 Performing matrix algebra.
  Found 17 parameters with negligible derivatives.
  Found 17 singularities inverting S (stage 1).
  Found 17 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 15s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  8.85544637E-01    -4.06250452E-08    -3.83268287E-07    -8.89128730E-07
    -1.95631313E-06    -3.95481438E-06    -7.36522817E-06    -1.27669878E-05
    -2.08129054E-05     8.26193034E-01     5.54145942E-07     7.89246388E-07
    -9.35767965E-08    -2.07888059E-06    -5.99407240E-06    -1.27067971E-05
    -2.32921101E-05    -3.89989474E-05    -6.12016949E-05 Bm  3.49136641E+00
    -4.79387274E-08    -1.97158719E-08    -1.33334659E-08    -5.49337709E-09
    -2.10607874E-09 BP  3.86965958E+00    -2.80098802E-09    -1.88812242E-09
    -9.80657359E-09    -3.49312319E-09    -6.01667974E-09    -2.87614601E-09
 BA  1.10000000E-08     1.10000000E-08 Ju  4.48485976E+00     3.79484855E-03
     1.30697623E-03    -2.28341421E-03     2.08752886E-03    -7.39200948E-04
     8.77520921E-05     9.18218771E-06    -1.97976438E-06     6.68687405E-03
     1.06616877E-03    -2.07330121E-03     2.05327606E-03    -7.79530983E-04
     1.02847284E-04     1.15887885E-05    -2.69256211E-06 JX  4.88544639E+00
    -1.81265552E-02     2.14339222E-03    -2.86316260E-03     6.41543949E-03
    -3.45853462E-03     3.36588381E-04     1.37275930E-04    -2.57287823E-05
 Jf  2.92417797E+00    -1.78991962E-04    -1.39454300E-03    -1.68745494E-04
     1.94499923E-03    -9.09325719E-04     4.17220106E-04     1.83737578E-03
    -1.30631342E-03    -1.67619123E-04    -6.86168151E-04     2.03719663E-03
    -4.58864971E-04    -2.58338426E-03     4.85058728E-04     2.40461996E-03
    -2.03759762E-04    -6.93380803E-05     4.54012190E-04    -5.18703399E-04
    -2.34087448E-04     2.27151750E-03    -7.64373775E-04     6.99165526E-05
     3.89563231E-04    -1.41053373E-04     7.33799915E-05    -6.98743782E-05
    -4.20049609E-03     1.74304398E-03     4.43068633E-03    -1.42288942E-03
     1.69481166E-04     5.16476347E-03     1.24204606E-03    -1.21448778E-03
    -7.83591740E-04     2.80726654E-03    -3.65232657E-04    -1.61458508E-03
     7.05873403E-04    -6.63624505E-04     3.30518147E-04    -7.75916030E-05
     1.98595504E-03    -2.17691626E-03     5.03034542E-04     3.31653355E-03
    -1.02456008E-03     2.15970400E-05     6.34779938E-04    -1.59095518E-04
     5.54223216E-05

                      Energy (a.u.) : -109.440423211188
                       Error (a.u.) : 9.636839173969612E-003
                    Variance (a.u.) : 1.85774485997617

 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:  1.0294E-01
 Done. [total CPU time: 4s]

 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>        (%)  =  52.5791
 Acceptance ratio <levels 1-2>     (%)  =  50.3882
 Diffusion constant           (Bohr^2)  = 1.0593E-02
 Correlation time              (steps)  = 3.4684E+00 +- 5.1513E-02
 Efficiency               (au^-2 s^-1)  = 6.4429E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.447282678412
  Standard error                        +/-           0.003093779397

  Kinetic energy KEI (used in Total) (au) =         108.904999865226
  Standard error                        +/-           0.202524531364

  Kinetic energy TI                  (au) =         108.973079421090
  Standard error                        +/-           0.133433704356

  Kinetic energy FISQ                (au) =         109.041158976954
  Standard error                        +/-           0.176590011202

  Potential energy                   (au) =        -241.976265109331
  Standard error                        +/-           0.202438489743

  e-e interaction                    (au) =          61.142014798758
  Standard error                        +/-           0.016766490262

  e-n interaction                    (au) =        -303.118279908090
  Standard error                        +/-           0.207193093101

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.883627641959
  Standard error                        +/-           0.038803143861

  Maximum distance from origin       (au) =          10.278924838280

  Particles affected per move       (%) :  99.4633


 Time taken in block    : : :       47.5148


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

 Acceptance ratio <level 1>        (%)  =  52.5834
 Acceptance ratio <levels 1-2>     (%)  =  50.3885
 Diffusion constant           (Bohr^2)  = 1.0633E-02
 Correlation time              (steps)  = 3.2999E+00 +- 4.8184E-02
 Efficiency               (au^-2 s^-1)  = 6.7921E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.451116434274
  Standard error                        +/-           0.003120556080

  Kinetic energy KEI (used in Total) (au) =         108.199636967931
  Standard error                        +/-           0.182643708803

  Kinetic energy TI                  (au) =         108.590105182820
  Standard error                        +/-           0.127486762846

  Kinetic energy FISQ                (au) =         108.980573397710
  Standard error                        +/-           0.178481278853

  Potential energy                   (au) =        -241.274735967899
  Standard error                        +/-           0.182679267973

  e-e interaction                    (au) =          61.180161380796
  Standard error                        +/-           0.016375194176

  e-n interaction                    (au) =        -302.454897348693
  Standard error                        +/-           0.187759043100

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.958035204500
  Standard error                        +/-           0.044712950521

  Maximum distance from origin       (au) =           8.488321682947

  Particles affected per move       (%) :  99.4931


 Time taken in block    : : :       45.5730


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

 Acceptance ratio <level 1>        (%)  =  52.6095
 Acceptance ratio <levels 1-2>     (%)  =  50.4113
 Diffusion constant           (Bohr^2)  = 1.0650E-02
 Correlation time              (steps)  = 3.4610E+00 +- 5.0905E-02
 Efficiency               (au^-2 s^-1)  = 6.6403E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.444113973534
  Standard error                        +/-           0.003069186856

  Kinetic energy KEI (used in Total) (au) =         110.802887232549
  Standard error                        +/-           0.249023026292

  Kinetic energy TI                  (au) =         109.945659413623
  Standard error                        +/-           0.190792893532

  Kinetic energy FISQ                (au) =         109.088431594698
  Standard error                        +/-           0.288695489422

  Potential energy                   (au) =        -243.870983771776
  Standard error                        +/-           0.248828287428

  e-e interaction                    (au) =          61.075743800587
  Standard error                        +/-           0.016236875285

  e-n interaction                    (au) =        -304.946727572362
  Standard error                        +/-           0.253107413735

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.864201772106
  Standard error                        +/-           0.027447912418

  Maximum distance from origin       (au) =           8.770924391421

  Particles affected per move       (%) :  99.4817


 Time taken in block    : : :       46.6829


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

 Acceptance ratio <level 1>        (%)  =  52.6185
 Acceptance ratio <levels 1-2>     (%)  =  50.4241
 Diffusion constant           (Bohr^2)  = 1.0629E-02
 Correlation time              (steps)  = 3.3858E+00 +- 4.9832E-02
 Efficiency               (au^-2 s^-1)  = 6.4550E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.451945989811
  Standard error                        +/-           0.003037027637

  Kinetic energy KEI (used in Total) (au) =         107.475065943870
  Standard error                        +/-           0.192288466683

  Kinetic energy TI                  (au) =         108.114138740957
  Standard error                        +/-           0.140625966958

  Kinetic energy FISQ                (au) =         108.753211538043
  Standard error                        +/-           0.204835766589

  Potential energy                   (au) =        -240.550994499374
  Standard error                        +/-           0.192194648882

  e-e interaction                    (au) =          61.080007853366
  Standard error                        +/-           0.016599449283

  e-n interaction                    (au) =        -301.631002352740
  Standard error                        +/-           0.197254349298

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.827077912285
  Standard error                        +/-           0.024421074242

  Maximum distance from origin       (au) =           9.763285862259

  Particles affected per move       (%) :  99.4810


 Time taken in block    : : :       50.0874


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

 Acceptance ratio <level 1>        (%)  =  52.5503
 Acceptance ratio <levels 1-2>     (%)  =  50.3644
 Diffusion constant           (Bohr^2)  = 1.0611E-02
 Correlation time              (steps)  = 3.4444E+00 +- 5.0840E-02
 Efficiency               (au^-2 s^-1)  = 6.5110E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.441679096001
  Standard error                        +/-           0.003064818145

  Kinetic energy KEI (used in Total) (au) =         110.481525117024
  Standard error                        +/-           0.215232058907

  Kinetic energy TI                  (au) =         109.754663372922
  Standard error                        +/-           0.140936045609

  Kinetic energy FISQ                (au) =         109.027801628821
  Standard error                        +/-           0.183799360349

  Potential energy                   (au) =        -243.547186778719
  Standard error                        +/-           0.215169426102

  e-e interaction                    (au) =          61.144190827948
  Standard error                        +/-           0.016594618513

  e-n interaction                    (au) =        -304.691377606668
  Standard error                        +/-           0.220365965160

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.899779020794
  Standard error                        +/-           0.037558347659

  Maximum distance from origin       (au) =           9.740124575659

  Particles affected per move       (%) :  99.4724


 Time taken in block    : : :       46.9438


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

 Acceptance ratio <level 1>        (%)  =  52.5532
 Acceptance ratio <levels 1-2>     (%)  =  50.3479
 Diffusion constant           (Bohr^2)  = 1.0634E-02
 Correlation time              (steps)  = 3.3664E+00 +- 4.9294E-02
 Efficiency               (au^-2 s^-1)  = 6.7406E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.441193917492
  Standard error                        +/-           0.003099973829

  Kinetic energy KEI (used in Total) (au) =         110.865800202929
  Standard error                        +/-           0.200270683918

  Kinetic energy TI                  (au) =         110.533849016503
  Standard error                        +/-           0.402922408206

  Kinetic energy FISQ                (au) =         110.201897830076
  Standard error                        +/-           0.782867292935

  Potential energy                   (au) =        -243.930976686116
  Standard error                        +/-           0.200243754664

  e-e interaction                    (au) =          61.210731332012
  Standard error                        +/-           0.017078168730

  e-n interaction                    (au) =        -305.141708018127
  Standard error                        +/-           0.204945059238

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.920732064110
  Standard error                        +/-           0.040354801409

  Maximum distance from origin       (au) =           9.137898303118

  Particles affected per move       (%) :  99.4884


 Time taken in block    : : :       45.8881


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

 Acceptance ratio <level 1>        (%)  =  52.6276
 Acceptance ratio <levels 1-2>     (%)  =  50.4331
 Diffusion constant           (Bohr^2)  = 1.0648E-02
 Correlation time              (steps)  = 3.4849E+00 +- 5.1705E-02
 Efficiency               (au^-2 s^-1)  = 6.6489E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.452162137082
  Standard error                        +/-           0.003068182457

  Kinetic energy KEI (used in Total) (au) =         110.485133957596
  Standard error                        +/-           0.197626870112

  Kinetic energy TI                  (au) =         109.651073045331
  Standard error                        +/-           0.132245122195

  Kinetic energy FISQ                (au) =         108.817012133066
  Standard error                        +/-           0.178369905443

  Potential energy                   (au) =        -243.561278660371
  Standard error                        +/-           0.197588282304

  e-e interaction                    (au) =          61.127708612397
  Standard error                        +/-           0.016747895988

  e-n interaction                    (au) =        -304.688987272769
  Standard error                        +/-           0.202757387804

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.887220027225
  Standard error                        +/-           0.026705901009

  Maximum distance from origin       (au) =           9.164763230706

  Particles affected per move       (%) :  99.4639


 Time taken in block    : : :       45.7380


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

 Acceptance ratio <level 1>        (%)  =  52.5777
 Acceptance ratio <levels 1-2>     (%)  =  50.3851
 Diffusion constant           (Bohr^2)  = 1.0590E-02
 Correlation time              (steps)  = 3.4338E+00 +- 5.0666E-02
 Efficiency               (au^-2 s^-1)  = 6.6464E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.436488253593
  Standard error                        +/-           0.003063828479

  Kinetic energy KEI (used in Total) (au) =         110.589905148143
  Standard error                        +/-           0.216844670718

  Kinetic energy TI                  (au) =         110.270628680042
  Standard error                        +/-           0.366946970003

  Kinetic energy FISQ                (au) =         109.951352211940
  Standard error                        +/-           0.693725116856

  Potential energy                   (au) =        -243.650375967430
  Standard error                        +/-           0.216729443618

  e-e interaction                    (au) =          61.143948079490
  Standard error                        +/-           0.016249478276

  e-n interaction                    (au) =        -304.794324046920
  Standard error                        +/-           0.220996685523

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.865542783070
  Standard error                        +/-           0.042857142703

  Maximum distance from origin       (au) =           9.055908674098

  Particles affected per move       (%) :  99.5026


 Time taken in block    : : :       46.9758


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

 Acceptance ratio <level 1>        (%)  =  52.6062
 Acceptance ratio <levels 1-2>     (%)  =  50.4159
 Diffusion constant           (Bohr^2)  = 1.0600E-02
 Correlation time              (steps)  = 3.3200E+00 +- 4.8803E-02
 Efficiency               (au^-2 s^-1)  = 6.8562E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.436008801956
  Standard error                        +/-           0.003125487567

  Kinetic energy KEI (used in Total) (au) =         111.235678040302
  Standard error                        +/-           0.218479741221

  Kinetic energy TI                  (au) =         110.448245031094
  Standard error                        +/-           0.262277504694

  Kinetic energy FISQ                (au) =         109.660812021885
  Standard error                        +/-           0.475633977082

  Potential energy                   (au) =        -244.295669407952
  Standard error                        +/-           0.218438505769

  e-e interaction                    (au) =          61.166831154750
  Standard error                        +/-           0.016391312235

  e-n interaction                    (au) =        -305.462500562701
  Standard error                        +/-           0.223078901102

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.936517605472
  Standard error                        +/-           0.051234716025

  Maximum distance from origin       (au) =           8.945109546650

  Particles affected per move       (%) :  99.4974


 Time taken in block    : : :       45.3732


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

 Acceptance ratio <level 1>        (%)  =  52.6066
 Acceptance ratio <levels 1-2>     (%)  =  50.4165
 Diffusion constant           (Bohr^2)  = 1.0628E-02
 Correlation time              (steps)  = 3.4432E+00 +- 5.0849E-02
 Efficiency               (au^-2 s^-1)  = 6.3166E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.441127367803
  Standard error                        +/-           0.003033628284

  Kinetic energy KEI (used in Total) (au) =         109.058938969815
  Standard error                        +/-           0.264615927381

  Kinetic energy TI                  (au) =         109.229758319381
  Standard error                        +/-           0.174320704213

  Kinetic energy FISQ                (au) =         109.400577668947
  Standard error                        +/-           0.225833508760

  Potential energy                   (au) =        -242.124048903312
  Standard error                        +/-           0.264577057566

  e-e interaction                    (au) =          61.070351633068
  Standard error                        +/-           0.016382749817

  e-n interaction                    (au) =        -303.194400536380
  Standard error                        +/-           0.268500375452

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.851553882681
  Standard error                        +/-           0.020331802113

  Maximum distance from origin       (au) =           8.561763665522

  Particles affected per move       (%) :  99.4824


 Time taken in block    : : :       49.6655

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.444311864996 +/- 0.000973289933      No correction
 -109.444311864996 +/- 0.001797499342      Correlation time method
 -109.444311864995 +/- 0.001847580988      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.889428791420 +- 0.012727413618

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


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

 ================================================
 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 113 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 1667
 Total number of configurations                        : 20004

 Stored VMC result suggests minimum energy of -114.832482244868 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               113
 No. of configurations (C)      :             20004
 ---------------------------------------------------
 Configuration storage          :           546 KiB
 Vectors of size C              :           338 KiB
 Matrices of size P^2           :           609 KiB
 ---------------------------------------------------
 Total memory required per node :          1.45 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.8554464E-01*    -4.06250452E-08    -3.83268287E-07    -8.89128730E-07
    -1.95631313E-06    -3.95481438E-06    -7.36522817E-06    -1.27669878E-05
    -2.08129054E-05     8.2619303E-01*     5.54145942E-07     7.89246388E-07
    -9.35767965E-08    -2.07888059E-06    -5.99407240E-06    -1.27067971E-05
    -2.32921101E-05    -3.89989474E-05    -6.12016949E-05 Bm  3.4913664E+00*
    -4.79387274E-08    -1.97158719E-08    -1.33334659E-08    -5.49337709E-09
    -2.10607874E-09 BP  3.8696596E+00*    -2.80098802E-09    -1.88812242E-09
    -9.80657359E-09    -3.49312319E-09    -6.01667974E-09    -2.87614601E-09
 BA  1.1000000E-08*     1.1000000E-08* Ju  4.4848598E+00*     3.79484855E-03
     1.30697623E-03    -2.28341421E-03     2.08752886E-03    -7.39200948E-04
     8.77520921E-05     9.18218771E-06    -1.97976438E-06     6.68687405E-03
     1.06616877E-03    -2.07330121E-03     2.05327606E-03    -7.79530983E-04
     1.02847284E-04     1.15887885E-05    -2.69256211E-06 JX  4.8854464E+00*
    -1.81265552E-02     2.14339222E-03    -2.86316260E-03     6.41543949E-03
    -3.45853462E-03     3.36588381E-04     1.37275930E-04    -2.57287823E-05
 Jf  2.9241780E+00*    -1.78991962E-04    -1.39454300E-03    -1.68745494E-04
     1.94499923E-03    -9.09325719E-04     4.17220106E-04     1.83737578E-03
    -1.30631342E-03    -1.67619123E-04    -6.86168151E-04     2.03719663E-03
    -4.58864971E-04    -2.58338426E-03     4.85058728E-04     2.40461996E-03
    -2.03759762E-04    -6.93380803E-05     4.54012190E-04    -5.18703399E-04
    -2.34087448E-04     2.27151750E-03    -7.64373775E-04     6.99165526E-05
     3.89563231E-04    -1.41053373E-04     7.33799915E-05    -6.98743782E-05
    -4.20049609E-03     1.74304398E-03     4.43068633E-03    -1.42288942E-03
     1.69481166E-04     5.16476347E-03     1.24204606E-03    -1.21448778E-03
    -7.83591740E-04     2.80726654E-03    -3.65232657E-04    -1.61458508E-03
     7.05873403E-04    -6.63624505E-04     3.30518147E-04    -7.75916030E-05
     1.98595504E-03    -2.17691626E-03     5.03034542E-04     3.31653355E-03
    -1.02456008E-03     2.15970400E-05     6.34779938E-04    -1.59095518E-04
     5.54223216E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.440321355799
                       Error (a.u.) : 9.531130759348524E-003
                    Variance (a.u.) : 1.81721244085020

 Computing derivatives.
  [CPU time: 1m elapsed, 19s remaining]
 Done. [total CPU time: 1m19s]

 Performing matrix algebra.
  Found 17 parameters with negligible derivatives.
  Found 17 singularities inverting S (stage 1).
  Found 17 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 11s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  8.85544637E-01    -4.06250452E-08    -3.83268287E-07    -8.89128730E-07
    -1.95631313E-06    -3.95481438E-06    -7.36522817E-06    -1.27669878E-05
    -2.08129054E-05     8.26193034E-01     5.54145942E-07     7.89246388E-07
    -9.35767965E-08    -2.07888059E-06    -5.99407240E-06    -1.27067971E-05
    -2.32921101E-05    -3.89989474E-05    -6.12016949E-05 Bm  3.49136641E+00
    -4.79387274E-08    -1.97158719E-08    -1.33334659E-08    -5.49337709E-09
    -2.10607874E-09 BP  3.86965958E+00    -2.80098802E-09    -1.88812242E-09
    -9.80657359E-09    -3.49312319E-09    -6.01667974E-09    -2.87614601E-09
 BA  1.10000000E-08     1.10000000E-08 Ju  4.48485976E+00     3.79484855E-03
     1.30697623E-03    -2.28341421E-03     2.08752886E-03    -7.39200948E-04
     8.77520921E-05     9.18218771E-06    -1.97976438E-06     6.68687405E-03
     1.06616877E-03    -2.07330121E-03     2.05327606E-03    -7.79530983E-04
     1.02847284E-04     1.15887885E-05    -2.69256211E-06 JX  4.88544639E+00
    -1.81265552E-02     2.14339222E-03    -2.86316260E-03     6.41543949E-03
    -3.45853462E-03     3.36588381E-04     1.37275930E-04    -2.57287823E-05
 Jf  2.92417797E+00    -1.78991962E-04    -1.39454300E-03    -1.68745494E-04
     1.94499923E-03    -9.09325719E-04     4.17220106E-04     1.83737578E-03
    -1.30631342E-03    -1.67619123E-04    -6.86168151E-04     2.03719663E-03
    -4.58864971E-04    -2.58338426E-03     4.85058728E-04     2.40461996E-03
    -2.03759762E-04    -6.93380803E-05     4.54012190E-04    -5.18703399E-04
    -2.34087448E-04     2.27151750E-03    -7.64373775E-04     6.99165526E-05
     3.89563231E-04    -1.41053373E-04     7.33799915E-05    -6.98743782E-05
    -4.20049609E-03     1.74304398E-03     4.43068633E-03    -1.42288942E-03
     1.69481166E-04     5.16476347E-03     1.24204606E-03    -1.21448778E-03
    -7.83591740E-04     2.80726654E-03    -3.65232657E-04    -1.61458508E-03
     7.05873403E-04    -6.63624505E-04     3.30518147E-04    -7.75916030E-05
     1.98595504E-03    -2.17691626E-03     5.03034542E-04     3.31653355E-03
    -1.02456008E-03     2.15970400E-05     6.34779938E-04    -1.59095518E-04
     5.54223216E-05

                      Energy (a.u.) : -109.440321355799
                       Error (a.u.) : 9.531130759348524E-003
                    Variance (a.u.) : 1.81721244085020

 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:  1.0639E-01
 Done. [total CPU time: 4s]

 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>        (%)  =  52.1464
 Acceptance ratio <levels 1-2>     (%)  =  49.9516
 Diffusion constant           (Bohr^2)  = 1.0880E-02
 Correlation time              (steps)  = 3.3834E+00 +- 4.9872E-02
 Efficiency               (au^-2 s^-1)  = 6.4653E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.456579320652
  Standard error                        +/-           0.003083342302

  Kinetic energy KEI (used in Total) (au) =         110.088044221478
  Standard error                        +/-           0.222859924298

  Kinetic energy TI                  (au) =         109.665289863674
  Standard error                        +/-           0.192055463198

  Kinetic energy FISQ                (au) =         109.242535505870
  Standard error                        +/-           0.312422443701

  Potential energy                   (au) =        -243.168606107823
  Standard error                        +/-           0.222793620809

  e-e interaction                    (au) =          61.157248002463
  Standard error                        +/-           0.016377430156

  e-n interaction                    (au) =        -304.325854110287
  Standard error                        +/-           0.226966908120

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.924825173829
  Standard error                        +/-           0.090259159329

  Maximum distance from origin       (au) =           7.470145077292

  Particles affected per move       (%) :  99.4847


 Time taken in block    : : :       47.5007


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

 Acceptance ratio <level 1>        (%)  =  52.1929
 Acceptance ratio <levels 1-2>     (%)  =  49.9815
 Diffusion constant           (Bohr^2)  = 1.0839E-02
 Correlation time              (steps)  = 3.4533E+00 +- 5.1166E-02
 Efficiency               (au^-2 s^-1)  = 6.8039E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.446192627482
  Standard error                        +/-           0.002985427708

  Kinetic energy KEI (used in Total) (au) =         108.171897366515
  Standard error                        +/-           0.203156157338

  Kinetic energy TI                  (au) =         108.791649220545
  Standard error                        +/-           0.162691690400

  Kinetic energy FISQ                (au) =         109.411401074574
  Standard error                        +/-           0.254575516893

  Potential energy                   (au) =        -241.242072559691
  Standard error                        +/-           0.203148251643

  e-e interaction                    (au) =          61.136704033536
  Standard error                        +/-           0.016698576949

  e-n interaction                    (au) =        -302.378776593227
  Standard error                        +/-           0.208349296955

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.822001129254
  Standard error                        +/-           0.023100579753

  Maximum distance from origin       (au) =           8.306521702549

  Particles affected per move       (%) :  99.4757


 Time taken in block    : : :       46.7190


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

 Acceptance ratio <level 1>        (%)  =  52.1410
 Acceptance ratio <levels 1-2>     (%)  =  49.9448
 Diffusion constant           (Bohr^2)  = 1.0842E-02
 Correlation time              (steps)  = 3.3189E+00 +- 4.7893E-02
 Efficiency               (au^-2 s^-1)  = 6.8695E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.439367046057
  Standard error                        +/-           0.003116150398

  Kinetic energy KEI (used in Total) (au) =         109.246190472879
  Standard error                        +/-           0.201312530955

  Kinetic energy TI                  (au) =         109.193152139481
  Standard error                        +/-           0.142110951297

  Kinetic energy FISQ                (au) =         109.140113806083
  Standard error                        +/-           0.200726820228

  Potential energy                   (au) =        -242.309540084630
  Standard error                        +/-           0.201258614302

  e-e interaction                    (au) =          61.109394770714
  Standard error                        +/-           0.016662530014

  e-n interaction                    (au) =        -303.418934855343
  Standard error                        +/-           0.205682335691

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.934572023188
  Standard error                        +/-           0.067375681259

  Maximum distance from origin       (au) =           8.244713534368

  Particles affected per move       (%) :  99.4821


 Time taken in block    : : :       45.3461


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

 Acceptance ratio <level 1>        (%)  =  52.1649
 Acceptance ratio <levels 1-2>     (%)  =  49.9731
 Diffusion constant           (Bohr^2)  = 1.0838E-02
 Correlation time              (steps)  = 3.3863E+00 +- 4.9863E-02
 Efficiency               (au^-2 s^-1)  = 6.8263E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.443832854186
  Standard error                        +/-           0.003074445341

  Kinetic energy KEI (used in Total) (au) =         108.620461718170
  Standard error                        +/-           0.215277317405

  Kinetic energy TI                  (au) =         108.756751568483
  Standard error                        +/-           0.133919181285

  Kinetic energy FISQ                (au) =         108.893041418796
  Standard error                        +/-           0.159542811152

  Potential energy                   (au) =        -241.688277138049
  Standard error                        +/-           0.215198926279

  e-e interaction                    (au) =          61.161213383417
  Standard error                        +/-           0.016649005301

  e-n interaction                    (au) =        -302.849490521466
  Standard error                        +/-           0.219599971114

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.901518560223
  Standard error                        +/-           0.040140973460

  Maximum distance from origin       (au) =           9.504707759455

  Particles affected per move       (%) :  99.4999


 Time taken in block    : : :       45.5012


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

 Acceptance ratio <level 1>        (%)  =  52.1453
 Acceptance ratio <levels 1-2>     (%)  =  49.9476
 Diffusion constant           (Bohr^2)  = 1.0889E-02
 Correlation time              (steps)  = 3.4106E+00 +- 4.9969E-02
 Efficiency               (au^-2 s^-1)  = 6.5036E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.435621902688
  Standard error                        +/-           0.003076704771

  Kinetic energy KEI (used in Total) (au) =         108.609677031890
  Standard error                        +/-           0.196561548654

  Kinetic energy TI                  (au) =         109.067268774966
  Standard error                        +/-           0.236492079265

  Kinetic energy FISQ                (au) =         109.524860518041
  Standard error                        +/-           0.431370009362

  Potential energy                   (au) =        -241.669281500272
  Standard error                        +/-           0.196511923688

  e-e interaction                    (au) =          61.156265892246
  Standard error                        +/-           0.016571764234

  e-n interaction                    (au) =        -302.825547392519
  Standard error                        +/-           0.201864535067

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.899217212184
  Standard error                        +/-           0.033427865339

  Maximum distance from origin       (au) =           8.710844322674

  Particles affected per move       (%) :  99.4823


 Time taken in block    : : :       47.4768


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

 Acceptance ratio <level 1>        (%)  =  52.1411
 Acceptance ratio <levels 1-2>     (%)  =  49.9448
 Diffusion constant           (Bohr^2)  = 1.0846E-02
 Correlation time              (steps)  = 3.5951E+00 +- 5.4498E-02
 Efficiency               (au^-2 s^-1)  = 6.6049E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.441877768223
  Standard error                        +/-           0.003055650765

  Kinetic energy KEI (used in Total) (au) =         108.777271186858
  Standard error                        +/-           0.202746199504

  Kinetic energy TI                  (au) =         108.827972858221
  Standard error                        +/-           0.130704377490

  Kinetic energy FISQ                (au) =         108.878674529584
  Standard error                        +/-           0.165830147632

  Potential energy                   (au) =        -241.843131520775
  Standard error                        +/-           0.202648248140

  e-e interaction                    (au) =          61.148452099943
  Standard error                        +/-           0.016571701023

  e-n interaction                    (au) =        -302.991583620718
  Standard error                        +/-           0.207722366077

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.835856851783
  Standard error                        +/-           0.017772227710

  Maximum distance from origin       (au) =          10.283700149205

  Particles affected per move       (%) :  99.4412


 Time taken in block    : : :       45.8799


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

 Acceptance ratio <level 1>        (%)  =  52.1418
 Acceptance ratio <levels 1-2>     (%)  =  49.9292
 Diffusion constant           (Bohr^2)  = 1.0885E-02
 Correlation time              (steps)  = 3.3383E+00 +- 4.8685E-02
 Efficiency               (au^-2 s^-1)  = 6.7873E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.435927861126
  Standard error                        +/-           0.003088545657

  Kinetic energy KEI (used in Total) (au) =         110.306577512852
  Standard error                        +/-           0.193442291107

  Kinetic energy TI                  (au) =         109.723138903131
  Standard error                        +/-           0.140090507411

  Kinetic energy FISQ                (au) =         109.139700293411
  Standard error                        +/-           0.202227619000

  Potential energy                   (au) =        -243.366487939671
  Standard error                        +/-           0.193367045168

  e-e interaction                    (au) =          61.131737495642
  Standard error                        +/-           0.016642305174

  e-n interaction                    (au) =        -304.498225435314
  Standard error                        +/-           0.197960586777

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.932133037215
  Standard error                        +/-           0.052997600843

  Maximum distance from origin       (au) =           8.269725835498

  Particles affected per move       (%) :  99.4749


 Time taken in block    : : :       45.6851


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

 Acceptance ratio <level 1>        (%)  =  52.1687
 Acceptance ratio <levels 1-2>     (%)  =  49.9641
 Diffusion constant           (Bohr^2)  = 1.0872E-02
 Correlation time              (steps)  = 3.4119E+00 +- 5.0252E-02
 Efficiency               (au^-2 s^-1)  = 6.8293E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.448014641196
  Standard error                        +/-           0.003096733618

  Kinetic energy KEI (used in Total) (au) =         108.992098302701
  Standard error                        +/-           0.199447596252

  Kinetic energy TI                  (au) =         109.328160203166
  Standard error                        +/-           0.235144909259

  Kinetic energy FISQ                (au) =         109.664222103631
  Standard error                        +/-           0.423855860514

  Potential energy                   (au) =        -242.064095509590
  Standard error                        +/-           0.199348438356

  e-e interaction                    (au) =          61.148000261824
  Standard error                        +/-           0.017262679984

  e-n interaction                    (au) =        -303.212095771414
  Standard error                        +/-           0.204819053850

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.876727039745
  Standard error                        +/-           0.029608516595

  Maximum distance from origin       (au) =           9.303096767505

  Particles affected per move       (%) :  99.5023


 Time taken in block    : : :       45.7371


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

 Acceptance ratio <level 1>        (%)  =  52.1384
 Acceptance ratio <levels 1-2>     (%)  =  49.9330
 Diffusion constant           (Bohr^2)  = 1.0818E-02
 Correlation time              (steps)  = 3.2998E+00 +- 4.7858E-02
 Efficiency               (au^-2 s^-1)  = 6.9705E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.448338244392
  Standard error                        +/-           0.003089694272

  Kinetic energy KEI (used in Total) (au) =         109.141276944937
  Standard error                        +/-           0.191920929102

  Kinetic energy TI                  (au) =         109.143023261698
  Standard error                        +/-           0.140136434846

  Kinetic energy FISQ                (au) =         109.144769578458
  Standard error                        +/-           0.203361575371

  Potential energy                   (au) =        -242.213597755023
  Standard error                        +/-           0.191833698570

  e-e interaction                    (au) =          61.156763177476
  Standard error                        +/-           0.016520812417

  e-n interaction                    (au) =        -303.370360932499
  Standard error                        +/-           0.197143294631

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.908724905882
  Standard error                        +/-           0.067371417886

  Maximum distance from origin       (au) =           7.924371779544

  Particles affected per move       (%) :  99.5075


 Time taken in block    : : :       45.5562


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

 Acceptance ratio <level 1>        (%)  =  52.1584
 Acceptance ratio <levels 1-2>     (%)  =  49.9646
 Diffusion constant           (Bohr^2)  = 1.0855E-02
 Correlation time              (steps)  = 3.3753E+00 +- 4.9400E-02
 Efficiency               (au^-2 s^-1)  = 6.2439E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.443614685256
  Standard error                        +/-           0.003103146224

  Kinetic energy KEI (used in Total) (au) =         110.034009256570
  Standard error                        +/-           0.209904475264

  Kinetic energy TI                  (au) =         109.548101902735
  Standard error                        +/-           0.140109077544

  Kinetic energy FISQ                (au) =         109.062194548899
  Standard error                        +/-           0.188591140591

  Potential energy                   (au) =        -243.101606507519
  Standard error                        +/-           0.209792484121

  e-e interaction                    (au) =          61.178857284910
  Standard error                        +/-           0.019342205028

  e-n interaction                    (au) =        -304.280463792430
  Standard error                        +/-           0.215320386469

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.948154371727
  Standard error                        +/-           0.056833891602

  Maximum distance from origin       (au) =           8.524611866245

  Particles affected per move       (%) :  99.4850


 Time taken in block    : : :       48.7124

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.443936695126 +/- 0.000973095428      No correction
 -109.443936695126 +/- 0.001793585964      Correlation time method
 -109.443936695126 +/- 0.001855428287      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.898373030503 +- 0.013314678653

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


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

 ================================================
 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 113 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 1667
 Total number of configurations                        : 20004

 Stored VMC result suggests minimum energy of -114.819408467210 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               113
 No. of configurations (C)      :             20004
 ---------------------------------------------------
 Configuration storage          :           546 KiB
 Vectors of size C              :           338 KiB
 Matrices of size P^2           :           609 KiB
 ---------------------------------------------------
 Total memory required per node :          1.45 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.8554464E-01*    -4.06250452E-08    -3.83268287E-07    -8.89128730E-07
    -1.95631313E-06    -3.95481438E-06    -7.36522817E-06    -1.27669878E-05
    -2.08129054E-05     8.2619303E-01*     5.54145942E-07     7.89246388E-07
    -9.35767965E-08    -2.07888059E-06    -5.99407240E-06    -1.27067971E-05
    -2.32921101E-05    -3.89989474E-05    -6.12016949E-05 Bm  3.4913664E+00*
    -4.79387274E-08    -1.97158719E-08    -1.33334659E-08    -5.49337709E-09
    -2.10607874E-09 BP  3.8696596E+00*    -2.80098802E-09    -1.88812242E-09
    -9.80657359E-09    -3.49312319E-09    -6.01667974E-09    -2.87614601E-09
 BA  1.1000000E-08*     1.1000000E-08* Ju  4.4848598E+00*     3.79484855E-03
     1.30697623E-03    -2.28341421E-03     2.08752886E-03    -7.39200948E-04
     8.77520921E-05     9.18218771E-06    -1.97976438E-06     6.68687405E-03
     1.06616877E-03    -2.07330121E-03     2.05327606E-03    -7.79530983E-04
     1.02847284E-04     1.15887885E-05    -2.69256211E-06 JX  4.8854464E+00*
    -1.81265552E-02     2.14339222E-03    -2.86316260E-03     6.41543949E-03
    -3.45853462E-03     3.36588381E-04     1.37275930E-04    -2.57287823E-05
 Jf  2.9241780E+00*    -1.78991962E-04    -1.39454300E-03    -1.68745494E-04
     1.94499923E-03    -9.09325719E-04     4.17220106E-04     1.83737578E-03
    -1.30631342E-03    -1.67619123E-04    -6.86168151E-04     2.03719663E-03
    -4.58864971E-04    -2.58338426E-03     4.85058728E-04     2.40461996E-03
    -2.03759762E-04    -6.93380803E-05     4.54012190E-04    -5.18703399E-04
    -2.34087448E-04     2.27151750E-03    -7.64373775E-04     6.99165526E-05
     3.89563231E-04    -1.41053373E-04     7.33799915E-05    -6.98743782E-05
    -4.20049609E-03     1.74304398E-03     4.43068633E-03    -1.42288942E-03
     1.69481166E-04     5.16476347E-03     1.24204606E-03    -1.21448778E-03
    -7.83591740E-04     2.80726654E-03    -3.65232657E-04    -1.61458508E-03
     7.05873403E-04    -6.63624505E-04     3.30518147E-04    -7.75916030E-05
     1.98595504E-03    -2.17691626E-03     5.03034542E-04     3.31653355E-03
    -1.02456008E-03     2.15970400E-05     6.34779938E-04    -1.59095518E-04
     5.54223216E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.435049982548
                       Error (a.u.) : 9.517339305761974E-003
                    Variance (a.u.) : 1.81195726820988

 Computing derivatives.
  [CPU time: 1m elapsed, 21s remaining]
 Done. [total CPU time: 1m23s]

 Performing matrix algebra.
  Found 17 parameters with negligible derivatives.
  Found 17 singularities inverting S (stage 1).
  Found 17 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 12s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  8.85544637E-01    -4.06250452E-08    -3.83268287E-07    -8.89128730E-07
    -1.95631313E-06    -3.95481438E-06    -7.36522817E-06    -1.27669878E-05
    -2.08129054E-05     8.26193034E-01     5.54145942E-07     7.89246388E-07
    -9.35767965E-08    -2.07888059E-06    -5.99407240E-06    -1.27067971E-05
    -2.32921101E-05    -3.89989474E-05    -6.12016949E-05 Bm  3.49136641E+00
    -4.79387274E-08    -1.97158719E-08    -1.33334659E-08    -5.49337709E-09
    -2.10607874E-09 BP  3.86965958E+00    -2.80098802E-09    -1.88812242E-09
    -9.80657359E-09    -3.49312319E-09    -6.01667974E-09    -2.87614601E-09
 BA  1.10000000E-08     1.10000000E-08 Ju  4.48485976E+00     3.79484855E-03
     1.30697623E-03    -2.28341421E-03     2.08752886E-03    -7.39200948E-04
     8.77520921E-05     9.18218771E-06    -1.97976438E-06     6.68687405E-03
     1.06616877E-03    -2.07330121E-03     2.05327606E-03    -7.79530983E-04
     1.02847284E-04     1.15887885E-05    -2.69256211E-06 JX  4.88544639E+00
    -1.81265552E-02     2.14339222E-03    -2.86316260E-03     6.41543949E-03
    -3.45853462E-03     3.36588381E-04     1.37275930E-04    -2.57287823E-05
 Jf  2.92417797E+00    -1.78991962E-04    -1.39454300E-03    -1.68745494E-04
     1.94499923E-03    -9.09325719E-04     4.17220106E-04     1.83737578E-03
    -1.30631342E-03    -1.67619123E-04    -6.86168151E-04     2.03719663E-03
    -4.58864971E-04    -2.58338426E-03     4.85058728E-04     2.40461996E-03
    -2.03759762E-04    -6.93380803E-05     4.54012190E-04    -5.18703399E-04
    -2.34087448E-04     2.27151750E-03    -7.64373775E-04     6.99165526E-05
     3.89563231E-04    -1.41053373E-04     7.33799915E-05    -6.98743782E-05
    -4.20049609E-03     1.74304398E-03     4.43068633E-03    -1.42288942E-03
     1.69481166E-04     5.16476347E-03     1.24204606E-03    -1.21448778E-03
    -7.83591740E-04     2.80726654E-03    -3.65232657E-04    -1.61458508E-03
     7.05873403E-04    -6.63624505E-04     3.30518147E-04    -7.75916030E-05
     1.98595504E-03    -2.17691626E-03     5.03034542E-04     3.31653355E-03
    -1.02456008E-03     2.15970400E-05     6.34779938E-04    -1.59095518E-04
     5.54223216E-05

                      Energy (a.u.) : -109.435049982548
                       Error (a.u.) : 9.517339305761974E-003
                    Variance (a.u.) : 1.81195726820988

 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:  1.0818E-01
 Done. [total CPU time: 3s]

 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>        (%)  =  51.9552
 Acceptance ratio <levels 1-2>     (%)  =  49.7501
 Diffusion constant           (Bohr^2)  = 1.0943E-02
 Correlation time              (steps)  = 3.4008E+00 +- 4.9536E-02
 Efficiency               (au^-2 s^-1)  = 6.6780E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.443574862559
  Standard error                        +/-           0.003062654826

  Kinetic energy KEI (used in Total) (au) =         109.458137770689
  Standard error                        +/-           0.193434923461

  Kinetic energy TI                  (au) =         109.609910704787
  Standard error                        +/-           0.190072952090

  Kinetic energy FISQ                (au) =         109.761683638885
  Standard error                        +/-           0.329950433089

  Potential energy                   (au) =        -242.525695198941
  Standard error                        +/-           0.193346767737

  e-e interaction                    (au) =          61.114276335269
  Standard error                        +/-           0.016963182817

  e-n interaction                    (au) =        -303.639971534210
  Standard error                        +/-           0.198539963477

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.892796967882
  Standard error                        +/-           0.027654304801

  Maximum distance from origin       (au) =           8.422884382040

  Particles affected per move       (%) :  99.4658


 Time taken in block    : : :       46.5271


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

 Acceptance ratio <level 1>        (%)  =  51.9377
 Acceptance ratio <levels 1-2>     (%)  =  49.7300
 Diffusion constant           (Bohr^2)  = 1.0953E-02
 Correlation time              (steps)  = 3.3473E+00 +- 4.8983E-02
 Efficiency               (au^-2 s^-1)  = 7.0913E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.443694697931
  Standard error                        +/-           0.003011437403

  Kinetic energy KEI (used in Total) (au) =         109.074672014897
  Standard error                        +/-           0.200411578206

  Kinetic energy TI                  (au) =         109.148503712557
  Standard error                        +/-           0.189283657848

  Kinetic energy FISQ                (au) =         109.222335410218
  Standard error                        +/-           0.321334246782

  Potential energy                   (au) =        -242.142349278522
  Standard error                        +/-           0.200380614516

  e-e interaction                    (au) =          61.200667729855
  Standard error                        +/-           0.016862286970

  e-n interaction                    (au) =        -303.343017008376
  Standard error                        +/-           0.205761468460

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.856938899918
  Standard error                        +/-           0.024094430162

  Maximum distance from origin       (au) =           8.290094604646

  Particles affected per move       (%) :  99.5037


 Time taken in block    : : :       45.3752


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

 Acceptance ratio <level 1>        (%)  =  51.9042
 Acceptance ratio <levels 1-2>     (%)  =  49.6915
 Diffusion constant           (Bohr^2)  = 1.0988E-02
 Correlation time              (steps)  = 3.5086E+00 +- 5.2569E-02
 Efficiency               (au^-2 s^-1)  = 6.5700E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.441256499915
  Standard error                        +/-           0.003090282112

  Kinetic energy KEI (used in Total) (au) =         110.263418727185
  Standard error                        +/-           0.213940852493

  Kinetic energy TI                  (au) =         109.864620332079
  Standard error                        +/-           0.190468681404

  Kinetic energy FISQ                (au) =         109.465821936971
  Standard error                        +/-           0.316504404502

  Potential energy                   (au) =        -243.328657792794
  Standard error                        +/-           0.213908947404

  e-e interaction                    (au) =          61.192372559975
  Standard error                        +/-           0.021478976310

  e-n interaction                    (au) =        -304.521030352769
  Standard error                        +/-           0.218756255046

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.896071376694
  Standard error                        +/-           0.031988571185

  Maximum distance from origin       (au) =           8.384291506566

  Particles affected per move       (%) :  99.4694


 Time taken in block    : : :       45.7590


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

 Acceptance ratio <level 1>        (%)  =  51.9351
 Acceptance ratio <levels 1-2>     (%)  =  49.7218
 Diffusion constant           (Bohr^2)  = 1.0962E-02
 Correlation time              (steps)  = 3.3706E+00 +- 5.0906E-02
 Efficiency               (au^-2 s^-1)  = 6.1458E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.439380920376
  Standard error                        +/-           0.003231738352

  Kinetic energy KEI (used in Total) (au) =         108.680156299303
  Standard error                        +/-           0.201375207424

  Kinetic energy TI                  (au) =         108.882850935369
  Standard error                        +/-           0.157780130095

  Kinetic energy FISQ                (au) =         109.085545571435
  Standard error                        +/-           0.242739760518

  Potential energy                   (au) =        -241.743519785372
  Standard error                        +/-           0.201298478577

  e-e interaction                    (au) =          61.073226232063
  Standard error                        +/-           0.016515434748

  e-n interaction                    (au) =        -302.816746017436
  Standard error                        +/-           0.206112991166

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.076460668377
  Standard error                        +/-           0.205523460516

  Maximum distance from origin       (au) =           9.105663538295

  Particles affected per move       (%) :  99.4672


 Time taken in block    : : :       46.4971


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

 Acceptance ratio <level 1>        (%)  =  51.9577
 Acceptance ratio <levels 1-2>     (%)  =  49.7582
 Diffusion constant           (Bohr^2)  = 1.0991E-02
 Correlation time              (steps)  = 3.4269E+00 +- 5.0456E-02
 Efficiency               (au^-2 s^-1)  = 6.9021E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.453801896825
  Standard error                        +/-           0.003068978661

  Kinetic energy KEI (used in Total) (au) =         109.739570980019
  Standard error                        +/-           0.217785843224

  Kinetic energy TI                  (au) =         109.475014037223
  Standard error                        +/-           0.162096871349

  Kinetic energy FISQ                (au) =         109.210457094427
  Standard error                        +/-           0.241480454647

  Potential energy                   (au) =        -242.817355442537
  Standard error                        +/-           0.217678850539

  e-e interaction                    (au) =          61.080318137530
  Standard error                        +/-           0.016579498738

  e-n interaction                    (au) =        -303.897673580067
  Standard error                        +/-           0.222290734931

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.860499001425
  Standard error                        +/-           0.033130221420

  Maximum distance from origin       (au) =          10.634445442595

  Particles affected per move       (%) :  99.4663


 Time taken in block    : : :       45.4490


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

 Acceptance ratio <level 1>        (%)  =  51.9095
 Acceptance ratio <levels 1-2>     (%)  =  49.7036
 Diffusion constant           (Bohr^2)  = 1.0993E-02
 Correlation time              (steps)  = 3.4249E+00 +- 5.0994E-02
 Efficiency               (au^-2 s^-1)  = 6.4085E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.449561412258
  Standard error                        +/-           0.003122398142

  Kinetic energy KEI (used in Total) (au) =         111.729409823183
  Standard error                        +/-           0.216816058523

  Kinetic energy TI                  (au) =         110.779870852392
  Standard error                        +/-           0.196969022795

  Kinetic energy FISQ                (au) =         109.830331881600
  Standard error                        +/-           0.325676200507

  Potential energy                   (au) =        -244.802953801134
  Standard error                        +/-           0.216759871493

  e-e interaction                    (au) =          61.189452989533
  Standard error                        +/-           0.016661490199

  e-n interaction                    (au) =        -305.992406790668
  Standard error                        +/-           0.221729734303

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.979755623499
  Standard error                        +/-           0.064301693499

  Maximum distance from origin       (au) =           8.571594114630

  Particles affected per move       (%) :  99.5000


 Time taken in block    : : :       46.0281


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

 Acceptance ratio <level 1>        (%)  =  51.9229
 Acceptance ratio <levels 1-2>     (%)  =  49.7092
 Diffusion constant           (Bohr^2)  = 1.0941E-02
 Correlation time              (steps)  = 3.3949E+00 +- 5.0267E-02
 Efficiency               (au^-2 s^-1)  = 6.8293E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.436014649147
  Standard error                        +/-           0.003067443070

  Kinetic energy KEI (used in Total) (au) =         111.094390827044
  Standard error                        +/-           0.241007366714

  Kinetic energy TI                  (au) =         110.499754185773
  Standard error                        +/-           0.409503911720

  Kinetic energy FISQ                (au) =         109.905117544501
  Standard error                        +/-           0.782602904765

  Potential energy                   (au) =        -244.154388041885
  Standard error                        +/-           0.240921974186

  e-e interaction                    (au) =          61.171166531912
  Standard error                        +/-           0.016208050858

  e-n interaction                    (au) =        -305.325554573797
  Standard error                        +/-           0.245210761353

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.896843625175
  Standard error                        +/-           0.073443820601

  Maximum distance from origin       (au) =           9.200967601276

  Particles affected per move       (%) :  99.5029


 Time taken in block    : : :       45.4792


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

 Acceptance ratio <level 1>        (%)  =  51.9392
 Acceptance ratio <levels 1-2>     (%)  =  49.7373
 Diffusion constant           (Bohr^2)  = 1.0940E-02
 Correlation time              (steps)  = 3.4338E+00 +- 5.0883E-02
 Efficiency               (au^-2 s^-1)  = 6.4627E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.456736127869
  Standard error                        +/-           0.003072624679

  Kinetic energy KEI (used in Total) (au) =         109.530443894119
  Standard error                        +/-           0.192562008801

  Kinetic energy TI                  (au) =         109.267002240889
  Standard error                        +/-           0.139133444976

  Kinetic energy FISQ                (au) =         109.003560587660
  Standard error                        +/-           0.201269976355

  Potential energy                   (au) =        -242.611162587682
  Standard error                        +/-           0.192534759144

  e-e interaction                    (au) =          61.083786946846
  Standard error                        +/-           0.016731125066

  e-n interaction                    (au) =        -303.694949534529
  Standard error                        +/-           0.197458140068

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.914765578501
  Standard error                        +/-           0.031879525391

  Maximum distance from origin       (au) =           8.366591936130

  Particles affected per move       (%) :  99.4786


 Time taken in block    : : :       47.0688


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

 Acceptance ratio <level 1>        (%)  =  51.9320
 Acceptance ratio <levels 1-2>     (%)  =  49.7192
 Diffusion constant           (Bohr^2)  = 1.0986E-02
 Correlation time              (steps)  = 3.4448E+00 +- 5.0879E-02
 Efficiency               (au^-2 s^-1)  = 6.6652E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.439496653728
  Standard error                        +/-           0.003096473833

  Kinetic energy KEI (used in Total) (au) =         108.779205646871
  Standard error                        +/-           0.199410180131

  Kinetic energy TI                  (au) =         109.039287525018
  Standard error                        +/-           0.164623375662

  Kinetic energy FISQ                (au) =         109.299369403165
  Standard error                        +/-           0.262870769548

  Potential energy                   (au) =        -241.842684866293
  Standard error                        +/-           0.199323609791

  e-e interaction                    (au) =          61.155324120474
  Standard error                        +/-           0.016758340034

  e-n interaction                    (au) =        -302.998008986767
  Standard error                        +/-           0.204301411557

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.898107470514
  Standard error                        +/-           0.030474104303

  Maximum distance from origin       (au) =           8.052771050672

  Particles affected per move       (%) :  99.4832


 Time taken in block    : : :       45.8921


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

 Acceptance ratio <level 1>        (%)  =  51.9029
 Acceptance ratio <levels 1-2>     (%)  =  49.6963
 Diffusion constant           (Bohr^2)  = 1.0942E-02
 Correlation time              (steps)  = 3.2806E+00 +- 4.8674E-02
 Efficiency               (au^-2 s^-1)  = 6.3227E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.450319008153
  Standard error                        +/-           0.003189176770

  Kinetic energy KEI (used in Total) (au) =         108.347318712781
  Standard error                        +/-           0.193824574592

  Kinetic energy TI                  (au) =         108.884045663494
  Standard error                        +/-           0.138871722393

  Kinetic energy FISQ                (au) =         109.420772614205
  Standard error                        +/-           0.201589415856

  Potential energy                   (au) =        -241.421620286628
  Standard error                        +/-           0.193746435798

  e-e interaction                    (au) =          61.174077438557
  Standard error                        +/-           0.016668501988

  e-n interaction                    (au) =        -302.595697725184
  Standard error                        +/-           0.198599427614

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.068480843526
  Standard error                        +/-           0.191076330204

  Maximum distance from origin       (au) =           7.891421876906

  Particles affected per move       (%) :  99.5053


 Time taken in block    : : :       46.6150

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.445383672876 +/- 0.000980925569      No correction
 -109.445383672876 +/- 0.001809623736      Correlation time method
 -109.445383672877 +/- 0.001916345752      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.934072005551 +- 0.025383629378

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


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

 ================================================
 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 113 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 1667
 Total number of configurations                        : 20004

 Stored VMC result suggests minimum energy of -114.950995419187 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               113
 No. of configurations (C)      :             20004
 ---------------------------------------------------
 Configuration storage          :           546 KiB
 Vectors of size C              :           338 KiB
 Matrices of size P^2           :           609 KiB
 ---------------------------------------------------
 Total memory required per node :          1.45 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.8554464E-01*    -4.06250452E-08    -3.83268287E-07    -8.89128730E-07
    -1.95631313E-06    -3.95481438E-06    -7.36522817E-06    -1.27669878E-05
    -2.08129054E-05     8.2619303E-01*     5.54145942E-07     7.89246388E-07
    -9.35767965E-08    -2.07888059E-06    -5.99407240E-06    -1.27067971E-05
    -2.32921101E-05    -3.89989474E-05    -6.12016949E-05 Bm  3.4913664E+00*
    -4.79387274E-08    -1.97158719E-08    -1.33334659E-08    -5.49337709E-09
    -2.10607874E-09 BP  3.8696596E+00*    -2.80098802E-09    -1.88812242E-09
    -9.80657359E-09    -3.49312319E-09    -6.01667974E-09    -2.87614601E-09
 BA  1.1000000E-08*     1.1000000E-08* Ju  4.4848598E+00*     3.79484855E-03
     1.30697623E-03    -2.28341421E-03     2.08752886E-03    -7.39200948E-04
     8.77520921E-05     9.18218771E-06    -1.97976438E-06     6.68687405E-03
     1.06616877E-03    -2.07330121E-03     2.05327606E-03    -7.79530983E-04
     1.02847284E-04     1.15887885E-05    -2.69256211E-06 JX  4.8854464E+00*
    -1.81265552E-02     2.14339222E-03    -2.86316260E-03     6.41543949E-03
    -3.45853462E-03     3.36588381E-04     1.37275930E-04    -2.57287823E-05
 Jf  2.9241780E+00*    -1.78991962E-04    -1.39454300E-03    -1.68745494E-04
     1.94499923E-03    -9.09325719E-04     4.17220106E-04     1.83737578E-03
    -1.30631342E-03    -1.67619123E-04    -6.86168151E-04     2.03719663E-03
    -4.58864971E-04    -2.58338426E-03     4.85058728E-04     2.40461996E-03
    -2.03759762E-04    -6.93380803E-05     4.54012190E-04    -5.18703399E-04
    -2.34087448E-04     2.27151750E-03    -7.64373775E-04     6.99165526E-05
     3.89563231E-04    -1.41053373E-04     7.33799915E-05    -6.98743782E-05
    -4.20049609E-03     1.74304398E-03     4.43068633E-03    -1.42288942E-03
     1.69481166E-04     5.16476347E-03     1.24204606E-03    -1.21448778E-03
    -7.83591740E-04     2.80726654E-03    -3.65232657E-04    -1.61458508E-03
     7.05873403E-04    -6.63624505E-04     3.30518147E-04    -7.75916030E-05
     1.98595504E-03    -2.17691626E-03     5.03034542E-04     3.31653355E-03
    -1.02456008E-03     2.15970400E-05     6.34779938E-04    -1.59095518E-04
     5.54223216E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.444837786101
                       Error (a.u.) : 9.732630287222750E-003
                    Variance (a.u.) : 1.89486074252454

 Computing derivatives.
  [CPU time: 1m elapsed, 18s remaining]
 Done. [total CPU time: 1m19s]

 Performing matrix algebra.
  Found 17 parameters with negligible derivatives.
  Found 17 singularities inverting S (stage 1).
  Found 17 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 12s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  8.85082217E-01    -4.06250452E-08    -3.83668876E-07    -8.90523062E-07
    -1.96040472E-06    -3.96515635E-06    -7.38834659E-06    -1.28137528E-05
    -2.09000560E-05     8.24207341E-01     6.96737865E-07     1.00854822E-06
    -9.40282329E-08    -2.09394223E-06    -6.05204552E-06    -1.28606035E-05
    -2.36308387E-05    -3.96614180E-05    -6.23912738E-05 Bm  3.55400377E+00
    -5.58163900E-08    -2.54300208E-08    -1.47318400E-08    -6.50635360E-09
    -2.43699203E-09 BP  4.09378080E+00    -2.69172843E-09    -1.41584811E-09
    -8.77429810E-09    -3.28527577E-09    -5.61111542E-09    -2.44735290E-09
 BA  1.10000000E-08     1.10000000E-08 Ju  4.48485977E+00     3.79484852E-03
     1.30697636E-03    -2.28341410E-03     2.08752891E-03    -7.39200928E-04
     8.77520984E-05     9.18218956E-06    -1.97976386E-06     6.68687405E-03
     1.06616885E-03    -2.07330116E-03     2.05327609E-03    -7.79530974E-04
     1.02847288E-04     1.15887899E-05    -2.69256164E-06 JX  4.88544639E+00
    -1.81265552E-02     2.14339267E-03    -2.86316245E-03     6.41543952E-03
    -3.45853461E-03     3.36588384E-04     1.37275931E-04    -2.57287821E-05
 Jf  2.92417797E+00    -1.78991945E-04    -1.39454300E-03    -1.68745504E-04
     1.94499911E-03    -9.09325770E-04     4.17220025E-04     1.83737578E-03
    -1.30631351E-03    -1.67619061E-04    -6.86168156E-04     2.03719661E-03
    -4.58864981E-04    -2.58338428E-03     4.85058723E-04     2.40461992E-03
    -2.03759777E-04    -6.93380991E-05     4.54012175E-04    -5.18703404E-04
    -2.34087485E-04     2.27151748E-03    -7.64373780E-04     6.99165496E-05
     3.89563213E-04    -1.41053379E-04     7.33799855E-05    -6.98743689E-05
    -4.20049611E-03     1.74304397E-03     4.43068620E-03    -1.42288948E-03
     1.69481085E-04     5.16476346E-03     1.24204593E-03    -1.21448771E-03
    -7.83591750E-04     2.80726653E-03    -3.65232670E-04    -1.61458510E-03
     7.05873398E-04    -6.63624556E-04     3.30518129E-04    -7.75916262E-05
     1.98595502E-03    -2.17691627E-03     5.03034498E-04     3.31653354E-03
    -1.02456008E-03     2.15970375E-05     6.34779915E-04    -1.59095525E-04
     5.54223133E-05

                      Energy (a.u.) : -109.444838458206
                       Error (a.u.) : 9.732487372833439E-003
                    Variance (a.u.) : 1.89480509448910

 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:  1.0681E-01
 Done. [total CPU time: 3s]

 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>        (%)  =  52.1077
 Acceptance ratio <levels 1-2>     (%)  =  49.9052
 Diffusion constant           (Bohr^2)  = 1.0877E-02
 Correlation time              (steps)  = 3.3486E+00 +- 4.9035E-02
 Efficiency               (au^-2 s^-1)  = 6.4803E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.442196598549
  Standard error                        +/-           0.003146689780

  Kinetic energy KEI (used in Total) (au) =         110.258143751391
  Standard error                        +/-           0.206860842852

  Kinetic energy TI                  (au) =         109.836713126910
  Standard error                        +/-           0.177461920036

  Kinetic energy FISQ                (au) =         109.415282502428
  Standard error                        +/-           0.286378564859

  Potential energy                   (au) =        -243.324322915633
  Standard error                        +/-           0.206730102718

  e-e interaction                    (au) =          61.214124889225
  Standard error                        +/-           0.016937428666

  e-n interaction                    (au) =        -304.538447804859
  Standard error                        +/-           0.211646077542

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.980127393561
  Standard error                        +/-           0.090312979373

  Maximum distance from origin       (au) =           9.805538391617

  Particles affected per move       (%) :  99.6701


 Time taken in block    : : :       46.5459


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

 Acceptance ratio <level 1>        (%)  =  52.0781
 Acceptance ratio <levels 1-2>     (%)  =  49.8725
 Diffusion constant           (Bohr^2)  = 1.0890E-02
 Correlation time              (steps)  = 3.3072E+00 +- 4.8094E-02
 Efficiency               (au^-2 s^-1)  = 6.5764E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.443556583467
  Standard error                        +/-           0.003185355857

  Kinetic energy KEI (used in Total) (au) =         110.472773316256
  Standard error                        +/-           0.227896081535

  Kinetic energy TI                  (au) =         109.943095717144
  Standard error                        +/-           0.196290632249

  Kinetic energy FISQ                (au) =         109.413418118031
  Standard error                        +/-           0.323197165861

  Potential energy                   (au) =        -243.540312465418
  Standard error                        +/-           0.227819912248

  e-e interaction                    (au) =          61.138186076203
  Standard error                        +/-           0.016508428304

  e-n interaction                    (au) =        -304.678498541622
  Standard error                        +/-           0.232066581087

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.013191829082
  Standard error                        +/-           0.056388133108

  Maximum distance from origin       (au) =           8.625850896947

  Particles affected per move       (%) :  99.6669


 Time taken in block    : : :       45.6770


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

 Acceptance ratio <level 1>        (%)  =  52.1100
 Acceptance ratio <levels 1-2>     (%)  =  49.9139
 Diffusion constant           (Bohr^2)  = 1.0881E-02
 Correlation time              (steps)  = 3.2324E+00 +- 4.6583E-02
 Efficiency               (au^-2 s^-1)  = 6.7783E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.449500328260
  Standard error                        +/-           0.003105429956

  Kinetic energy KEI (used in Total) (au) =         108.921917503072
  Standard error                        +/-           0.202083708203

  Kinetic energy TI                  (au) =         109.027609084976
  Standard error                        +/-           0.139705714046

  Kinetic energy FISQ                (au) =         109.133300666881
  Standard error                        +/-           0.193959402774

  Potential energy                   (au) =        -241.995400397026
  Standard error                        +/-           0.202065495994

  e-e interaction                    (au) =          61.158553415589
  Standard error                        +/-           0.016570319497

  e-n interaction                    (au) =        -303.153953812615
  Standard error                        +/-           0.207429774186

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.933241636888
  Standard error                        +/-           0.060566098177

  Maximum distance from origin       (au) =           8.834552387494

  Particles affected per move       (%) :  99.6761


 Time taken in block    : : :       47.2178


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

 Acceptance ratio <level 1>        (%)  =  52.1317
 Acceptance ratio <levels 1-2>     (%)  =  49.9354
 Diffusion constant           (Bohr^2)  = 1.0898E-02
 Correlation time              (steps)  = 3.3864E+00 +- 4.9357E-02
 Efficiency               (au^-2 s^-1)  = 6.7982E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.442289493116
  Standard error                        +/-           0.003036405769

  Kinetic energy KEI (used in Total) (au) =         108.081817233138
  Standard error                        +/-           0.197243105765

  Kinetic energy TI                  (au) =         108.846344128369
  Standard error                        +/-           0.230118542464

  Kinetic energy FISQ                (au) =         109.610871023600
  Standard error                        +/-           0.416733684164

  Potential energy                   (au) =        -241.148089291947
  Standard error                        +/-           0.197137967170

  e-e interaction                    (au) =          61.137949919996
  Standard error                        +/-           0.016211495379

  e-n interaction                    (au) =        -302.286039211943
  Standard error                        +/-           0.202166610039

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.868012211061
  Standard error                        +/-           0.032434039163

  Maximum distance from origin       (au) =          10.083851280367

  Particles affected per move       (%) :  99.6999


 Time taken in block    : : :       46.5081


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

 Acceptance ratio <level 1>        (%)  =  52.0679
 Acceptance ratio <levels 1-2>     (%)  =  49.8658
 Diffusion constant           (Bohr^2)  = 1.0862E-02
 Correlation time              (steps)  = 3.4584E+00 +- 5.0964E-02
 Efficiency               (au^-2 s^-1)  = 6.3812E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.445814546850
  Standard error                        +/-           0.003117519702

  Kinetic energy KEI (used in Total) (au) =         110.443231838368
  Standard error                        +/-           0.224687355047

  Kinetic energy TI                  (au) =         110.191275307234
  Standard error                        +/-           0.329408713273

  Kinetic energy FISQ                (au) =         109.939318776100
  Standard error                        +/-           0.617699500831

  Potential energy                   (au) =        -243.513028950912
  Standard error                        +/-           0.224580146900

  e-e interaction                    (au) =          61.198935830795
  Standard error                        +/-           0.016939315825

  e-n interaction                    (au) =        -304.711964781708
  Standard error                        +/-           0.229212733797

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.934462849923
  Standard error                        +/-           0.035301374119

  Maximum distance from origin       (au) =           8.189407752220

  Particles affected per move       (%) :  99.6735


 Time taken in block    : : :       46.8489


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

 Acceptance ratio <level 1>        (%)  =  52.1202
 Acceptance ratio <levels 1-2>     (%)  =  49.9134
 Diffusion constant           (Bohr^2)  = 1.0874E-02
 Correlation time              (steps)  = 3.4473E+00 +- 5.1290E-02
 Efficiency               (au^-2 s^-1)  = 6.4806E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.444615831948
  Standard error                        +/-           0.003091970241

  Kinetic energy KEI (used in Total) (au) =         108.163541852431
  Standard error                        +/-           0.208084178420

  Kinetic energy TI                  (au) =         109.171140458195
  Standard error                        +/-           0.501015337058

  Kinetic energy FISQ                (au) =         110.178739063959
  Standard error                        +/-           0.982014841179

  Potential energy                   (au) =        -241.232140250074
  Standard error                        +/-           0.208036518124

  e-e interaction                    (au) =          61.114243106011
  Standard error                        +/-           0.016359776453

  e-n interaction                    (au) =        -302.346383356085
  Standard error                        +/-           0.212445423537

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.917126255721
  Standard error                        +/-           0.055876540225

  Maximum distance from origin       (au) =           8.875640320830

  Particles affected per move       (%) :  99.6990


 Time taken in block    : : :       46.6978


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

 Acceptance ratio <level 1>        (%)  =  52.1055
 Acceptance ratio <levels 1-2>     (%)  =  49.9044
 Diffusion constant           (Bohr^2)  = 1.0903E-02
 Correlation time              (steps)  = 3.2172E+00 +- 4.6344E-02
 Efficiency               (au^-2 s^-1)  = 6.7806E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.442379691055
  Standard error                        +/-           0.003202422225

  Kinetic energy KEI (used in Total) (au) =         110.332017899000
  Standard error                        +/-           0.218321612233

  Kinetic energy TI                  (au) =         109.620170624713
  Standard error                        +/-           0.138620023434

  Kinetic energy FISQ                (au) =         108.908323350427
  Standard error                        +/-           0.172340258808

  Potential energy                   (au) =        -243.398380155748
  Standard error                        +/-           0.218234301862

  e-e interaction                    (au) =          61.159939594732
  Standard error                        +/-           0.017202214364

  e-n interaction                    (au) =        -304.558319750480
  Standard error                        +/-           0.222898223680

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.997178529970
  Standard error                        +/-           0.107271386376

  Maximum distance from origin       (au) =          10.690888261278

  Particles affected per move       (%) :  99.6645


 Time taken in block    : : :       45.9070


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

 Acceptance ratio <level 1>        (%)  =  52.0445
 Acceptance ratio <levels 1-2>     (%)  =  49.8398
 Diffusion constant           (Bohr^2)  = 1.0889E-02
 Correlation time              (steps)  = 3.2838E+00 +- 4.8676E-02
 Efficiency               (au^-2 s^-1)  = 6.1621E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.443632898454
  Standard error                        +/-           0.003294495619

  Kinetic energy KEI (used in Total) (au) =         110.723188028017
  Standard error                        +/-           0.211770592024

  Kinetic energy TI                  (au) =         111.010679363406
  Standard error                        +/-           0.946365648813

  Kinetic energy FISQ                (au) =         111.298170698794
  Standard error                        +/-           1.880796875680

  Potential energy                   (au) =        -243.790803492166
  Standard error                        +/-           0.211736814636

  e-e interaction                    (au) =          61.232994106310
  Standard error                        +/-           0.016803411497

  e-n interaction                    (au) =        -305.023797598476
  Standard error                        +/-           0.216449687683

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.162463805109
  Standard error                        +/-           0.235558485182

  Maximum distance from origin       (au) =          11.191373062936

  Particles affected per move       (%) :  99.6867


 Time taken in block    : : :       45.7070


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

 Acceptance ratio <level 1>        (%)  =  52.0708
 Acceptance ratio <levels 1-2>     (%)  =  49.8698
 Diffusion constant           (Bohr^2)  = 1.0874E-02
 Correlation time              (steps)  = 3.5773E+00 +- 5.3847E-02
 Efficiency               (au^-2 s^-1)  = 6.4015E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.447250820656
  Standard error                        +/-           0.003062912934

  Kinetic energy KEI (used in Total) (au) =         108.742588385213
  Standard error                        +/-           0.184359488832

  Kinetic energy TI                  (au) =         108.878559481287
  Standard error                        +/-           0.141716240578

  Kinetic energy FISQ                (au) =         109.014530577362
  Standard error                        +/-           0.215563498151

  Potential energy                   (au) =        -241.813821771562
  Standard error                        +/-           0.184276893069

  e-e interaction                    (au) =          61.183104601234
  Standard error                        +/-           0.016566680734

  e-n interaction                    (au) =        -302.996926372796
  Standard error                        +/-           0.189329524288

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.855847523361
  Standard error                        +/-           0.026321731952

  Maximum distance from origin       (au) =           7.950135863064

  Particles affected per move       (%) :  99.6848


 Time taken in block    : : :       47.0608


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

 Acceptance ratio <level 1>        (%)  =  52.0767
 Acceptance ratio <levels 1-2>     (%)  =  49.8715
 Diffusion constant           (Bohr^2)  = 1.0849E-02
 Correlation time              (steps)  = 3.4492E+00 +- 5.1103E-02
 Efficiency               (au^-2 s^-1)  = 6.2421E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.436880036467
  Standard error                        +/-           0.003048814764

  Kinetic energy KEI (used in Total) (au) =         107.472788772941
  Standard error                        +/-           0.194914241684

  Kinetic energy TI                  (au) =         108.685244753442
  Standard error                        +/-           0.213172425686

  Kinetic energy FISQ                (au) =         109.897700733944
  Standard error                        +/-           0.376639182142

  Potential energy                   (au) =        -240.533651375101
  Standard error                        +/-           0.194771138364

  e-e interaction                    (au) =          61.149766156882
  Standard error                        +/-           0.016770089106

  e-n interaction                    (au) =        -301.683417531983
  Standard error                        +/-           0.199636717799

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.881892449111
  Standard error                        +/-           0.037356709725

  Maximum distance from origin       (au) =           8.394052497103

  Particles affected per move       (%) :  99.6787


 Time taken in block    : : :       49.3616

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.443811682882 +/- 0.000989832351      No correction
 -109.443811682882 +/- 0.001817303814      Correlation time method
 -109.443811682883 +/- 0.001889441678      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.954354448379 +- 0.028656236626

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


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

 ================================================
 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 113 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 1667
 Total number of configurations                        : 20004

 Stored VMC result suggests minimum energy of -115.176686997659 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               113
 No. of configurations (C)      :             20004
 ---------------------------------------------------
 Configuration storage          :           546 KiB
 Vectors of size C              :           338 KiB
 Matrices of size P^2           :           609 KiB
 ---------------------------------------------------
 Total memory required per node :          1.45 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.8508222E-01*    -4.06250452E-08    -3.83668876E-07    -8.90523062E-07
    -1.96040472E-06    -3.96515635E-06    -7.38834659E-06    -1.28137528E-05
    -2.09000560E-05     8.2420734E-01*     6.96737865E-07     1.00854822E-06
    -9.40282329E-08    -2.09394223E-06    -6.05204552E-06    -1.28606035E-05
    -2.36308387E-05    -3.96614180E-05    -6.23912738E-05 Bm  3.5540038E+00*
    -5.58163900E-08    -2.54300208E-08    -1.47318400E-08    -6.50635360E-09
    -2.43699203E-09 BP  4.0937808E+00*    -2.69172843E-09    -1.41584811E-09
    -8.77429810E-09    -3.28527577E-09    -5.61111542E-09    -2.44735290E-09
 BA  1.1000000E-08*     1.1000000E-08* Ju  4.4848598E+00*     3.79484852E-03
     1.30697636E-03    -2.28341410E-03     2.08752891E-03    -7.39200928E-04
     8.77520984E-05     9.18218956E-06    -1.97976386E-06     6.68687405E-03
     1.06616885E-03    -2.07330116E-03     2.05327609E-03    -7.79530974E-04
     1.02847288E-04     1.15887899E-05    -2.69256164E-06 JX  4.8854464E+00*
    -1.81265552E-02     2.14339267E-03    -2.86316245E-03     6.41543952E-03
    -3.45853461E-03     3.36588384E-04     1.37275931E-04    -2.57287821E-05
 Jf  2.9241780E+00*    -1.78991945E-04    -1.39454300E-03    -1.68745504E-04
     1.94499911E-03    -9.09325770E-04     4.17220025E-04     1.83737578E-03
    -1.30631351E-03    -1.67619061E-04    -6.86168156E-04     2.03719661E-03
    -4.58864981E-04    -2.58338428E-03     4.85058723E-04     2.40461992E-03
    -2.03759777E-04    -6.93380991E-05     4.54012175E-04    -5.18703404E-04
    -2.34087485E-04     2.27151748E-03    -7.64373780E-04     6.99165496E-05
     3.89563213E-04    -1.41053379E-04     7.33799855E-05    -6.98743689E-05
    -4.20049611E-03     1.74304397E-03     4.43068620E-03    -1.42288948E-03
     1.69481085E-04     5.16476346E-03     1.24204593E-03    -1.21448771E-03
    -7.83591750E-04     2.80726653E-03    -3.65232670E-04    -1.61458510E-03
     7.05873398E-04    -6.63624556E-04     3.30518129E-04    -7.75916262E-05
     1.98595502E-03    -2.17691627E-03     5.03034498E-04     3.31653354E-03
    -1.02456008E-03     2.15970375E-05     6.34779915E-04    -1.59095525E-04
     5.54223133E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.443394650263
                       Error (a.u.) : 1.013411138294794E-002
                    Variance (a.u.) : 2.05441507129399

 Computing derivatives.
  [CPU time: 1m elapsed, 19s remaining]
 Done. [total CPU time: 1m22s]

 Performing matrix algebra.
  Found 17 parameters with negligible derivatives.
  Found 17 singularities inverting S (stage 1).
  Found 17 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 13s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  8.85082217E-01    -4.06250452E-08    -3.83668876E-07    -8.90523062E-07
    -1.96040472E-06    -3.96515635E-06    -7.38834659E-06    -1.28137528E-05
    -2.09000560E-05     8.24207341E-01     6.96737865E-07     1.00854822E-06
    -9.40282329E-08    -2.09394223E-06    -6.05204552E-06    -1.28606035E-05
    -2.36308387E-05    -3.96614180E-05    -6.23912738E-05 Bm  3.55400377E+00
    -5.58163900E-08    -2.54300208E-08    -1.47318400E-08    -6.50635360E-09
    -2.43699203E-09 BP  4.09378080E+00    -2.69172843E-09    -1.41584811E-09
    -8.77429810E-09    -3.28527577E-09    -5.61111542E-09    -2.44735290E-09
 BA  1.10000000E-08     1.10000000E-08 Ju  4.48485977E+00     3.79484852E-03
     1.30697636E-03    -2.28341410E-03     2.08752891E-03    -7.39200928E-04
     8.77520984E-05     9.18218956E-06    -1.97976386E-06     6.68687405E-03
     1.06616885E-03    -2.07330116E-03     2.05327609E-03    -7.79530974E-04
     1.02847288E-04     1.15887899E-05    -2.69256164E-06 JX  4.88544639E+00
    -1.81265552E-02     2.14339267E-03    -2.86316245E-03     6.41543952E-03
    -3.45853461E-03     3.36588384E-04     1.37275931E-04    -2.57287821E-05
 Jf  2.92417797E+00    -1.78991945E-04    -1.39454300E-03    -1.68745504E-04
     1.94499911E-03    -9.09325770E-04     4.17220025E-04     1.83737578E-03
    -1.30631351E-03    -1.67619061E-04    -6.86168156E-04     2.03719661E-03
    -4.58864981E-04    -2.58338428E-03     4.85058723E-04     2.40461992E-03
    -2.03759777E-04    -6.93380991E-05     4.54012175E-04    -5.18703404E-04
    -2.34087485E-04     2.27151748E-03    -7.64373780E-04     6.99165496E-05
     3.89563213E-04    -1.41053379E-04     7.33799855E-05    -6.98743689E-05
    -4.20049611E-03     1.74304397E-03     4.43068620E-03    -1.42288948E-03
     1.69481085E-04     5.16476346E-03     1.24204593E-03    -1.21448771E-03
    -7.83591750E-04     2.80726653E-03    -3.65232670E-04    -1.61458510E-03
     7.05873398E-04    -6.63624556E-04     3.30518129E-04    -7.75916262E-05
     1.98595502E-03    -2.17691627E-03     5.03034498E-04     3.31653354E-03
    -1.02456008E-03     2.15970375E-05     6.34779915E-04    -1.59095525E-04
     5.54223133E-05

                      Energy (a.u.) : -109.443394650263
                       Error (a.u.) : 1.013411138294794E-002
                    Variance (a.u.) : 2.05441507129399

 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:  1.0509E-01
 Done. [total CPU time: 3s]

 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>        (%)  =  52.3105
 Acceptance ratio <levels 1-2>     (%)  =  50.1143
 Diffusion constant           (Bohr^2)  = 1.0776E-02
 Correlation time              (steps)  = 3.3523E+00 +- 4.9157E-02
 Efficiency               (au^-2 s^-1)  = 6.7244E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.443407548097
  Standard error                        +/-           0.003094210983

  Kinetic energy KEI (used in Total) (au) =         113.071105891118
  Standard error                        +/-           0.275906830863

  Kinetic energy TI                  (au) =         110.994299691846
  Standard error                        +/-           0.161087623037

  Kinetic energy FISQ                (au) =         108.917493492574
  Standard error                        +/-           0.169336564111

  Potential energy                   (au) =        -246.138496004909
  Standard error                        +/-           0.275804305686

  e-e interaction                    (au) =          61.176863855478
  Standard error                        +/-           0.016809730040

  e-n interaction                    (au) =        -307.315359860388
  Standard error                        +/-           0.279776269317

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.919268590314
  Standard error                        +/-           0.040849332049

  Maximum distance from origin       (au) =           9.133616095132

  Particles affected per move       (%) :  99.6732


 Time taken in block    : : :       46.2280


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

 Acceptance ratio <level 1>        (%)  =  52.3281
 Acceptance ratio <levels 1-2>     (%)  =  50.1224
 Diffusion constant           (Bohr^2)  = 1.0722E-02
 Correlation time              (steps)  = 3.3985E+00 +- 4.9573E-02
 Efficiency               (au^-2 s^-1)  = 6.9197E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.452912688298
  Standard error                        +/-           0.003049340265

  Kinetic energy KEI (used in Total) (au) =         109.242581248532
  Standard error                        +/-           0.215189481255

  Kinetic energy TI                  (au) =         109.277888440694
  Standard error                        +/-           0.152912086784

  Kinetic energy FISQ                (au) =         109.313195632856
  Standard error                        +/-           0.217820764895

  Potential energy                   (au) =        -242.319476502524
  Standard error                        +/-           0.215154723507

  e-e interaction                    (au) =          61.100477625444
  Standard error                        +/-           0.016308142642

  e-n interaction                    (au) =        -303.419954127968
  Standard error                        +/-           0.219669763714

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.863711478959
  Standard error                        +/-           0.026215189203

  Maximum distance from origin       (au) =           8.162804230204

  Particles affected per move       (%) :  99.6558


 Time taken in block    : : :       45.6340


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

 Acceptance ratio <level 1>        (%)  =  52.3297
 Acceptance ratio <levels 1-2>     (%)  =  50.1311
 Diffusion constant           (Bohr^2)  = 1.0740E-02
 Correlation time              (steps)  = 3.4549E+00 +- 5.1001E-02
 Efficiency               (au^-2 s^-1)  = 6.3980E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.458670553148
  Standard error                        +/-           0.003058761092

  Kinetic energy KEI (used in Total) (au) =         109.884777571635
  Standard error                        +/-           0.217776062995

  Kinetic energy TI                  (au) =         109.341346260945
  Standard error                        +/-           0.141490778732

  Kinetic energy FISQ                (au) =         108.797914950254
  Standard error                        +/-           0.181595371018

  Potential energy                   (au) =        -242.967430690477
  Standard error                        +/-           0.217682880991

  e-e interaction                    (au) =          61.166282898082
  Standard error                        +/-           0.016770184711

  e-n interaction                    (au) =        -304.133713588559
  Standard error                        +/-           0.222630108663

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.899924824576
  Standard error                        +/-           0.065032467495

  Maximum distance from origin       (au) =           8.057575757189

  Particles affected per move       (%) :  99.6968


 Time taken in block    : : :       47.6228


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

 Acceptance ratio <level 1>        (%)  =  52.3262
 Acceptance ratio <levels 1-2>     (%)  =  50.1281
 Diffusion constant           (Bohr^2)  = 1.0804E-02
 Correlation time              (steps)  = 3.1805E+00 +- 4.5849E-02
 Efficiency               (au^-2 s^-1)  = 6.8317E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.436563706994
  Standard error                        +/-           0.003130755116

  Kinetic energy KEI (used in Total) (au) =         110.468969336317
  Standard error                        +/-           0.231488123947

  Kinetic energy TI                  (au) =         109.828414589670
  Standard error                        +/-           0.159258195788

  Kinetic energy FISQ                (au) =         109.187859843022
  Standard error                        +/-           0.221116889049

  Potential energy                   (au) =        -243.529515609005
  Standard error                        +/-           0.231366751171

  e-e interaction                    (au) =          61.065868147831
  Standard error                        +/-           0.016669105612

  e-n interaction                    (au) =        -304.595383756835
  Standard error                        +/-           0.236074566869

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.013062761438
  Standard error                        +/-           0.105462820302

  Maximum distance from origin       (au) =           9.034232374629

  Particles affected per move       (%) :  99.6539


 Time taken in block    : : :       45.7251


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

 Acceptance ratio <level 1>        (%)  =  52.3138
 Acceptance ratio <levels 1-2>     (%)  =  50.1069
 Diffusion constant           (Bohr^2)  = 1.0784E-02
 Correlation time              (steps)  = 3.3459E+00 +- 4.8889E-02
 Efficiency               (au^-2 s^-1)  = 6.5271E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.436084500357
  Standard error                        +/-           0.003165543953

  Kinetic energy KEI (used in Total) (au) =         111.107695180158
  Standard error                        +/-           0.231041567796

  Kinetic energy TI                  (au) =         111.134685175349
  Standard error                        +/-           0.730272034642

  Kinetic energy FISQ                (au) =         111.161675170539
  Standard error                        +/-           1.441753213760

  Potential energy                   (au) =        -244.167762246208
  Standard error                        +/-           0.231025424338

  e-e interaction                    (au) =          61.163298972465
  Standard error                        +/-           0.016797805655

  e-n interaction                    (au) =        -305.331061218674
  Standard error                        +/-           0.235461514971

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.967906317967
  Standard error                        +/-           0.082388770239

  Maximum distance from origin       (au) =          12.132294501291

  Particles affected per move       (%) :  99.6706


 Time taken in block    : : :       46.5369


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

 Acceptance ratio <level 1>        (%)  =  52.2829
 Acceptance ratio <levels 1-2>     (%)  =  50.0810
 Diffusion constant           (Bohr^2)  = 1.0761E-02
 Correlation time              (steps)  = 3.3672E+00 +- 5.0420E-02
 Efficiency               (au^-2 s^-1)  = 6.2394E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.440893524685
  Standard error                        +/-           0.003156731890

  Kinetic energy KEI (used in Total) (au) =         109.927582741177
  Standard error                        +/-           0.212643732718

  Kinetic energy TI                  (au) =         109.562310278363
  Standard error                        +/-           0.185880846106

  Kinetic energy FISQ                (au) =         109.197037815548
  Standard error                        +/-           0.305976356439

  Potential energy                   (au) =        -242.992458831555
  Standard error                        +/-           0.212573583249

  e-e interaction                    (au) =          61.186105508244
  Standard error                        +/-           0.016685083586

  e-n interaction                    (au) =        -304.178564339799
  Standard error                        +/-           0.218208576292

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.013556850385
  Standard error                        +/-           0.147282104560

  Maximum distance from origin       (au) =           8.726044394317

  Particles affected per move       (%) :  99.6865


 Time taken in block    : : :       47.2788


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

 Acceptance ratio <level 1>        (%)  =  52.3291
 Acceptance ratio <levels 1-2>     (%)  =  50.1189
 Diffusion constant           (Bohr^2)  = 1.0807E-02
 Correlation time              (steps)  = 3.2840E+00 +- 4.7379E-02
 Efficiency               (au^-2 s^-1)  = 6.8692E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.448021215756
  Standard error                        +/-           0.003097380429

  Kinetic energy KEI (used in Total) (au) =         108.634577206070
  Standard error                        +/-           0.188185008239

  Kinetic energy TI                  (au) =         108.814058981039
  Standard error                        +/-           0.140260950058

  Kinetic energy FISQ                (au) =         108.993540756007
  Standard error                        +/-           0.210147315452

  Potential energy                   (au) =        -241.706580987520
  Standard error                        +/-           0.188145785975

  e-e interaction                    (au) =          61.135703039053
  Standard error                        +/-           0.016966675257

  e-n interaction                    (au) =        -302.842284026572
  Standard error                        +/-           0.193625341558

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.905129856009
  Standard error                        +/-           0.032971372963

  Maximum distance from origin       (au) =           8.450186156249

  Particles affected per move       (%) :  99.6709


 Time taken in block    : : :       46.5378


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

 Acceptance ratio <level 1>        (%)  =  52.2721
 Acceptance ratio <levels 1-2>     (%)  =  50.0709
 Diffusion constant           (Bohr^2)  = 1.0760E-02
 Correlation time              (steps)  = 3.3656E+00 +- 4.9190E-02
 Efficiency               (au^-2 s^-1)  = 6.1790E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.436891824489
  Standard error                        +/-           0.003096651178

  Kinetic energy KEI (used in Total) (au) =         109.312200145117
  Standard error                        +/-           0.194475341540

  Kinetic energy TI                  (au) =         109.540272825356
  Standard error                        +/-           0.245684101882

  Kinetic energy FISQ                (au) =         109.768345505594
  Standard error                        +/-           0.453574997682

  Potential energy                   (au) =        -242.373074535300
  Standard error                        +/-           0.194412124464

  e-e interaction                    (au) =          61.165123468014
  Standard error                        +/-           0.016819067130

  e-n interaction                    (au) =        -303.538198003313
  Standard error                        +/-           0.199526605970

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.896060715595
  Standard error                        +/-           0.030037393688

  Maximum distance from origin       (au) =           8.824994527933

  Particles affected per move       (%) :  99.6641


 Time taken in block    : : :       50.7234


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

 Acceptance ratio <level 1>        (%)  =  52.2882
 Acceptance ratio <levels 1-2>     (%)  =  50.0882
 Diffusion constant           (Bohr^2)  = 1.0761E-02
 Correlation time              (steps)  = 3.3804E+00 +- 5.0611E-02
 Efficiency               (au^-2 s^-1)  = 6.6507E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.446515359160
  Standard error                        +/-           0.003115433227

  Kinetic energy KEI (used in Total) (au) =         109.988679058036
  Standard error                        +/-           0.213675888823

  Kinetic energy TI                  (au) =         109.476202731426
  Standard error                        +/-           0.165406644573

  Kinetic energy FISQ                (au) =         108.963726404815
  Standard error                        +/-           0.252607243266

  Potential energy                   (au) =        -243.059176982889
  Standard error                        +/-           0.213684980802

  e-e interaction                    (au) =          61.199157788962
  Standard error                        +/-           0.016825683138

  e-n interaction                    (au) =        -304.258334771850
  Standard error                        +/-           0.218988624692

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.945623475722
  Standard error                        +/-           0.092227973152

  Maximum distance from origin       (au) =           9.438578105777

  Particles affected per move       (%) :  99.6898


 Time taken in block    : : :       45.7241


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

 Acceptance ratio <level 1>        (%)  =  52.3139
 Acceptance ratio <levels 1-2>     (%)  =  50.1194
 Diffusion constant           (Bohr^2)  = 1.0758E-02
 Correlation time              (steps)  = 3.3588E+00 +- 4.8795E-02
 Efficiency               (au^-2 s^-1)  = 6.8113E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.443770111850
  Standard error                        +/-           0.003082344890

  Kinetic energy KEI (used in Total) (au) =         108.922094536577
  Standard error                        +/-           0.198296557508

  Kinetic energy TI                  (au) =         108.826392658979
  Standard error                        +/-           0.121435132958

  Kinetic energy FISQ                (au) =         108.730690781381
  Standard error                        +/-           0.140815189281

  Potential energy                   (au) =        -241.989847214121
  Standard error                        +/-           0.198214850857

  e-e interaction                    (au) =          61.160574109024
  Standard error                        +/-           0.016781537092

  e-n interaction                    (au) =        -303.150421323145
  Standard error                        +/-           0.203847042741

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.906332124051
  Standard error                        +/-           0.050157562495

  Maximum distance from origin       (au) =           8.720207496368

  Particles affected per move       (%) :  99.6724


 Time taken in block    : : :       45.8591

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.444373103283 +/- 0.000981874306      No correction
 -109.444373103283 +/- 0.001796804470      Correlation time method
 -109.444373103283 +/- 0.001888824440      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.933057699502 +- 0.016059981683

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


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

 ================================================
 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 113 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 1667
 Total number of configurations                        : 20004

 Stored VMC result suggests minimum energy of -114.843469354471 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               113
 No. of configurations (C)      :             20004
 ---------------------------------------------------
 Configuration storage          :           546 KiB
 Vectors of size C              :           338 KiB
 Matrices of size P^2           :           609 KiB
 ---------------------------------------------------
 Total memory required per node :          1.45 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.8508222E-01*    -4.06250452E-08    -3.83668876E-07    -8.90523062E-07
    -1.96040472E-06    -3.96515635E-06    -7.38834659E-06    -1.28137528E-05
    -2.09000560E-05     8.2420734E-01*     6.96737865E-07     1.00854822E-06
    -9.40282329E-08    -2.09394223E-06    -6.05204552E-06    -1.28606035E-05
    -2.36308387E-05    -3.96614180E-05    -6.23912738E-05 Bm  3.5540038E+00*
    -5.58163900E-08    -2.54300208E-08    -1.47318400E-08    -6.50635360E-09
    -2.43699203E-09 BP  4.0937808E+00*    -2.69172843E-09    -1.41584811E-09
    -8.77429810E-09    -3.28527577E-09    -5.61111542E-09    -2.44735290E-09
 BA  1.1000000E-08*     1.1000000E-08* Ju  4.4848598E+00*     3.79484852E-03
     1.30697636E-03    -2.28341410E-03     2.08752891E-03    -7.39200928E-04
     8.77520984E-05     9.18218956E-06    -1.97976386E-06     6.68687405E-03
     1.06616885E-03    -2.07330116E-03     2.05327609E-03    -7.79530974E-04
     1.02847288E-04     1.15887899E-05    -2.69256164E-06 JX  4.8854464E+00*
    -1.81265552E-02     2.14339267E-03    -2.86316245E-03     6.41543952E-03
    -3.45853461E-03     3.36588384E-04     1.37275931E-04    -2.57287821E-05
 Jf  2.9241780E+00*    -1.78991945E-04    -1.39454300E-03    -1.68745504E-04
     1.94499911E-03    -9.09325770E-04     4.17220025E-04     1.83737578E-03
    -1.30631351E-03    -1.67619061E-04    -6.86168156E-04     2.03719661E-03
    -4.58864981E-04    -2.58338428E-03     4.85058723E-04     2.40461992E-03
    -2.03759777E-04    -6.93380991E-05     4.54012175E-04    -5.18703404E-04
    -2.34087485E-04     2.27151748E-03    -7.64373780E-04     6.99165496E-05
     3.89563213E-04    -1.41053379E-04     7.33799855E-05    -6.98743689E-05
    -4.20049611E-03     1.74304397E-03     4.43068620E-03    -1.42288948E-03
     1.69481085E-04     5.16476346E-03     1.24204593E-03    -1.21448771E-03
    -7.83591750E-04     2.80726653E-03    -3.65232670E-04    -1.61458510E-03
     7.05873398E-04    -6.63624556E-04     3.30518129E-04    -7.75916262E-05
     1.98595502E-03    -2.17691627E-03     5.03034498E-04     3.31653354E-03
    -1.02456008E-03     2.15970375E-05     6.34779915E-04    -1.59095525E-04
     5.54223133E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.426630660188
                       Error (a.u.) : 9.574751006070484E-003
                    Variance (a.u.) : 1.83388383999227

 Computing derivatives.
  [CPU time: 1m elapsed, 20s remaining]
 Done. [total CPU time: 1m20s]

 Performing matrix algebra.
  Found 17 parameters with negligible derivatives.
  Found 17 singularities inverting S (stage 1).
  Found 17 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 15s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  8.85304167E-01    -4.06250452E-08    -3.83476525E-07    -8.89853455E-07
    -1.95843953E-06    -3.96018842E-06    -7.37723979E-06    -1.27912824E-05
    -2.08581748E-05     8.21771944E-01     8.68699694E-07     1.22111614E-06
    -9.45863814E-08    -2.11261423E-06    -6.12410825E-06    -1.30523043E-05
    -2.40541573E-05    -4.04915513E-05    -6.38859267E-05 Bm  3.55844646E+00
    -6.40191321E-08    -2.96794701E-08    -1.80613669E-08    -7.32298909E-09
    -2.75524847E-09 BP  4.30858655E+00    -2.16189340E-09    -1.26205566E-09
    -8.48380872E-09    -3.01275435E-09    -5.23990092E-09    -2.23534015E-09
 BA  1.10000000E-08     1.10000000E-08 Ju  4.48485975E+00     3.79484841E-03
     1.30697629E-03    -2.28341411E-03     2.08752892E-03    -7.39200917E-04
     8.77521032E-05     9.18219143E-06    -1.97976320E-06     6.68687398E-03
     1.06616870E-03    -2.07330122E-03     2.05327608E-03    -7.79530971E-04
     1.02847291E-04     1.15887913E-05    -2.69256106E-06 JX  4.88544640E+00
    -1.81265554E-02     2.14339262E-03    -2.86316241E-03     6.41543956E-03
    -3.45853460E-03     3.36588390E-04     1.37275933E-04    -2.57287814E-05
 Jf  2.92417796E+00    -1.78991925E-04    -1.39454299E-03    -1.68745490E-04
     1.94499916E-03    -9.09325751E-04     4.17220051E-04     1.83737580E-03
    -1.30631353E-03    -1.67619084E-04    -6.86168145E-04     2.03719662E-03
    -4.58864969E-04    -2.58338428E-03     4.85058725E-04     2.40461992E-03
    -2.03759779E-04    -6.93381023E-05     4.54012161E-04    -5.18703401E-04
    -2.34087501E-04     2.27151748E-03    -7.64373780E-04     6.99165497E-05
     3.89563209E-04    -1.41053380E-04     7.33799836E-05    -6.98743570E-05
    -4.20049610E-03     1.74304398E-03     4.43068622E-03    -1.42288947E-03
     1.69481090E-04     5.16476347E-03     1.24204587E-03    -1.21448770E-03
    -7.83591739E-04     2.80726653E-03    -3.65232658E-04    -1.61458509E-03
     7.05873402E-04    -6.63624558E-04     3.30518128E-04    -7.75916298E-05
     1.98595500E-03    -2.17691627E-03     5.03034482E-04     3.31653355E-03
    -1.02456008E-03     2.15970385E-05     6.34779912E-04    -1.59095526E-04
     5.54223112E-05

                      Energy (a.u.) : -109.426637253200
                       Error (a.u.) : 9.574569810609331E-003
                    Variance (a.u.) : 1.83381443071287

 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:  1.0764E-01
 Done. [total CPU time: 4s]

 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>        (%)  =  51.9820
 Acceptance ratio <levels 1-2>     (%)  =  49.7798
 Diffusion constant           (Bohr^2)  = 1.0936E-02
 Correlation time              (steps)  = 3.3482E+00 +- 4.9271E-02
 Efficiency               (au^-2 s^-1)  = 6.4319E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.444322213458
  Standard error                        +/-           0.003106073410

  Kinetic energy KEI (used in Total) (au) =         109.761401366961
  Standard error                        +/-           0.212111067343

  Kinetic energy TI                  (au) =         109.754778297404
  Standard error                        +/-           0.218997160372

  Kinetic energy FISQ                (au) =         109.748155227849
  Standard error                        +/-           0.383890966041

  Potential energy                   (au) =        -242.829706146112
  Standard error                        +/-           0.212100035147

  e-e interaction                    (au) =          61.182204581480
  Standard error                        +/-           0.017071943842

  e-n interaction                    (au) =        -304.011910727593
  Standard error                        +/-           0.216417057825

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.963198005788
  Standard error                        +/-           0.070794664410

  Maximum distance from origin       (au) =           9.779086741465

  Particles affected per move       (%) :  99.8018


 Time taken in block    : : :       47.3066


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

 Acceptance ratio <level 1>        (%)  =  51.9787
 Acceptance ratio <levels 1-2>     (%)  =  49.7643
 Diffusion constant           (Bohr^2)  = 1.0924E-02
 Correlation time              (steps)  = 3.3548E+00 +- 4.8702E-02
 Efficiency               (au^-2 s^-1)  = 6.9766E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.445063292635
  Standard error                        +/-           0.003040862601

  Kinetic energy KEI (used in Total) (au) =         108.895890450172
  Standard error                        +/-           0.203083325831

  Kinetic energy TI                  (au) =         109.122509297569
  Standard error                        +/-           0.224250159711

  Kinetic energy FISQ                (au) =         109.349128144966
  Standard error                        +/-           0.399521366790

  Potential energy                   (au) =        -241.964936308500
  Standard error                        +/-           0.202955461587

  e-e interaction                    (au) =          61.106492146329
  Standard error                        +/-           0.016543385388

  e-n interaction                    (au) =        -303.071428454829
  Standard error                        +/-           0.207507804058

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.854292887297
  Standard error                        +/-           0.028062233153

  Maximum distance from origin       (au) =           8.214110465640

  Particles affected per move       (%) :  99.8042


 Time taken in block    : : :       46.0840


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

 Acceptance ratio <level 1>        (%)  =  52.0065
 Acceptance ratio <levels 1-2>     (%)  =  49.7961
 Diffusion constant           (Bohr^2)  = 1.0948E-02
 Correlation time              (steps)  = 3.4101E+00 +- 4.9887E-02
 Efficiency               (au^-2 s^-1)  = 6.8018E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.449754964206
  Standard error                        +/-           0.003045185592

  Kinetic energy KEI (used in Total) (au) =         110.144288974488
  Standard error                        +/-           0.205211772855

  Kinetic energy TI                  (au) =         109.869301509328
  Standard error                        +/-           0.233090878862

  Kinetic energy FISQ                (au) =         109.594314044167
  Standard error                        +/-           0.420199759193

  Potential energy                   (au) =        -243.218026504389
  Standard error                        +/-           0.205126121484

  e-e interaction                    (au) =          61.116081068114
  Standard error                        +/-           0.016465897159

  e-n interaction                    (au) =        -304.334107572503
  Standard error                        +/-           0.210617416915

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.881379636031
  Standard error                        +/-           0.025333931884

  Maximum distance from origin       (au) =           8.173990347785

  Particles affected per move       (%) :  99.8140


 Time taken in block    : : :       45.8330


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

 Acceptance ratio <level 1>        (%)  =  52.0196
 Acceptance ratio <levels 1-2>     (%)  =  49.8064
 Diffusion constant           (Bohr^2)  = 1.0955E-02
 Correlation time              (steps)  = 3.3138E+00 +- 4.8563E-02
 Efficiency               (au^-2 s^-1)  = 6.7065E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.448316034494
  Standard error                        +/-           0.003161048991

  Kinetic energy KEI (used in Total) (au) =         108.920903114513
  Standard error                        +/-           0.211160322863

  Kinetic energy TI                  (au) =         109.424447860543
  Standard error                        +/-           0.277548481319

  Kinetic energy FISQ                (au) =         109.927992606574
  Standard error                        +/-           0.509898336081

  Potential energy                   (au) =        -241.993201714700
  Standard error                        +/-           0.211059037023

  e-e interaction                    (au) =          61.087113352543
  Standard error                        +/-           0.016944491034

  e-n interaction                    (au) =        -303.080315067244
  Standard error                        +/-           0.215677732060

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.965540348114
  Standard error                        +/-           0.071894170471

  Maximum distance from origin       (au) =          10.753380591891

  Particles affected per move       (%) :  99.7785


 Time taken in block    : : :       45.7861


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

 Acceptance ratio <level 1>        (%)  =  52.0003
 Acceptance ratio <levels 1-2>     (%)  =  49.7904
 Diffusion constant           (Bohr^2)  = 1.0926E-02
 Correlation time              (steps)  = 3.3080E+00 +- 4.8225E-02
 Efficiency               (au^-2 s^-1)  = 6.7873E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.438778100113
  Standard error                        +/-           0.003132900579

  Kinetic energy KEI (used in Total) (au) =         112.959716543921
  Standard error                        +/-           0.234942700156

  Kinetic energy TI                  (au) =         111.191703285503
  Standard error                        +/-           0.182384691632

  Kinetic energy FISQ                (au) =         109.423690027085
  Standard error                        +/-           0.279801435047

  Potential energy                   (au) =        -246.022477209727
  Standard error                        +/-           0.234813179923

  e-e interaction                    (au) =          61.166548031882
  Standard error                        +/-           0.016614468772

  e-n interaction                    (au) =        -307.189025241609
  Standard error                        +/-           0.239205239707

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.944626369076
  Standard error                        +/-           0.053157189264

  Maximum distance from origin       (au) =           8.078349487603

  Particles affected per move       (%) :  99.7822


 Time taken in block    : : :       45.8081


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

 Acceptance ratio <level 1>        (%)  =  52.0070
 Acceptance ratio <levels 1-2>     (%)  =  49.7942
 Diffusion constant           (Bohr^2)  = 1.0961E-02
 Correlation time              (steps)  = 3.3039E+00 +- 4.7899E-02
 Efficiency               (au^-2 s^-1)  = 6.4572E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.439311852237
  Standard error                        +/-           0.003090250888

  Kinetic energy KEI (used in Total) (au) =         108.892647798456
  Standard error                        +/-           0.197702885377

  Kinetic energy TI                  (au) =         108.957408247507
  Standard error                        +/-           0.135738046636

  Kinetic energy FISQ                (au) =         109.022168696556
  Standard error                        +/-           0.185857734737

  Potential energy                   (au) =        -241.955942216388
  Standard error                        +/-           0.197655478121

  e-e interaction                    (au) =          61.182863049407
  Standard error                        +/-           0.017373406137

  e-n interaction                    (au) =        -303.138805265794
  Standard error                        +/-           0.202325163914

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.950443682379
  Standard error                        +/-           0.045691680068

  Maximum distance from origin       (au) =           8.432816167566

  Particles affected per move       (%) :  99.7890


 Time taken in block    : : :       48.0654


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

 Acceptance ratio <level 1>        (%)  =  52.0153
 Acceptance ratio <levels 1-2>     (%)  =  49.7973
 Diffusion constant           (Bohr^2)  = 1.0943E-02
 Correlation time              (steps)  = 3.3795E+00 +- 4.9404E-02
 Efficiency               (au^-2 s^-1)  = 6.5657E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.444429145965
  Standard error                        +/-           0.003109819610

  Kinetic energy KEI (used in Total) (au) =         110.391069748023
  Standard error                        +/-           0.211715990734

  Kinetic energy TI                  (au) =         109.681845903542
  Standard error                        +/-           0.138686611832

  Kinetic energy FISQ                (au) =         108.972622059061
  Standard error                        +/-           0.180777641475

  Potential energy                   (au) =        -243.459481459682
  Standard error                        +/-           0.211595087794

  e-e interaction                    (au) =          61.138179412337
  Standard error                        +/-           0.016380346782

  e-n interaction                    (au) =        -304.597660872019
  Standard error                        +/-           0.216234158889

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.927742744631
  Standard error                        +/-           0.039206244126

  Maximum distance from origin       (au) =           8.963495390825

  Particles affected per move       (%) :  99.7919


 Time taken in block    : : :       46.7583


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

 Acceptance ratio <level 1>        (%)  =  51.9993
 Acceptance ratio <levels 1-2>     (%)  =  49.7920
 Diffusion constant           (Bohr^2)  = 1.0970E-02
 Correlation time              (steps)  = 3.3261E+00 +- 4.8717E-02
 Efficiency               (au^-2 s^-1)  = 6.8778E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.437665556345
  Standard error                        +/-           0.003064846322

  Kinetic energy KEI (used in Total) (au) =         109.150020752507
  Standard error                        +/-           0.204932340614

  Kinetic energy TI                  (au) =         110.275435232111
  Standard error                        +/-           1.036835832975

  Kinetic energy FISQ                (au) =         111.400849711715
  Standard error                        +/-           2.063755068507

  Potential energy                   (au) =        -242.211668874545
  Standard error                        +/-           0.204828164775

  e-e interaction                    (au) =          61.112175409069
  Standard error                        +/-           0.016545844663

  e-n interaction                    (au) =        -303.323844283615
  Standard error                        +/-           0.209687589688

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.893069316938
  Standard error                        +/-           0.046036967815

  Maximum distance from origin       (au) =           8.263612222538

  Particles affected per move       (%) :  99.8104


 Time taken in block    : : :       46.1826


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

 Acceptance ratio <level 1>        (%)  =  51.9967
 Acceptance ratio <levels 1-2>     (%)  =  49.7898
 Diffusion constant           (Bohr^2)  = 1.0927E-02
 Correlation time              (steps)  = 3.3885E+00 +- 4.9529E-02
 Efficiency               (au^-2 s^-1)  = 6.5643E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.452185394281
  Standard error                        +/-           0.003118298279

  Kinetic energy KEI (used in Total) (au) =         110.158748561400
  Standard error                        +/-           0.212741003684

  Kinetic energy TI                  (au) =         109.637426929656
  Standard error                        +/-           0.147416391252

  Kinetic energy FISQ                (au) =         109.116105297912
  Standard error                        +/-           0.204232725992

  Potential energy                   (au) =        -243.234916521375
  Standard error                        +/-           0.212697165158

  e-e interaction                    (au) =          61.216977709190
  Standard error                        +/-           0.016980268638

  e-n interaction                    (au) =        -304.451894230565
  Standard error                        +/-           0.218022439119

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.952598291497
  Standard error                        +/-           0.043233965915

  Maximum distance from origin       (au) =           8.550246276919

  Particles affected per move       (%) :  99.8036


 Time taken in block    : : :       46.0493


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

 Acceptance ratio <level 1>        (%)  =  51.9812
 Acceptance ratio <levels 1-2>     (%)  =  49.7774
 Diffusion constant           (Bohr^2)  = 1.0974E-02
 Correlation time              (steps)  = 3.3143E+00 +- 4.8680E-02
 Efficiency               (au^-2 s^-1)  = 6.5976E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.448522316821
  Standard error                        +/-           0.003163692082

  Kinetic energy KEI (used in Total) (au) =         110.101497854242
  Standard error                        +/-           0.209130537420

  Kinetic energy TI                  (au) =         109.860875527032
  Standard error                        +/-           0.199873447323

  Kinetic energy FISQ                (au) =         109.620253199823
  Standard error                        +/-           0.342325276528

  Potential energy                   (au) =        -243.174002736757
  Standard error                        +/-           0.209073396922

  e-e interaction                    (au) =          61.188561652804
  Standard error                        +/-           0.016363327634

  e-n interaction                    (au) =        -304.362564389561
  Standard error                        +/-           0.213780532246

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.996370551237
  Standard error                        +/-           0.063625936715

  Maximum distance from origin       (au) =           8.759851735393

  Particles affected per move       (%) :  99.7935


 Time taken in block    : : :       45.8169

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.444834887055 +/- 0.000981439322      No correction
 -109.444834887055 +/- 0.001794912008      Correlation time method
 -109.444834887055 +/- 0.001897877931      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.932926183299 +- 0.013861089975

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


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

 ================================================
 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 113 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 1667
 Total number of configurations                        : 20004

 Stored VMC result suggests minimum energy of -115.075458927400 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               113
 No. of configurations (C)      :             20004
 ---------------------------------------------------
 Configuration storage          :           546 KiB
 Vectors of size C              :           338 KiB
 Matrices of size P^2           :           609 KiB
 ---------------------------------------------------
 Total memory required per node :          1.45 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.8530417E-01*    -4.06250452E-08    -3.83476525E-07    -8.89853455E-07
    -1.95843953E-06    -3.96018842E-06    -7.37723979E-06    -1.27912824E-05
    -2.08581748E-05     8.2177194E-01*     8.68699694E-07     1.22111614E-06
    -9.45863814E-08    -2.11261423E-06    -6.12410825E-06    -1.30523043E-05
    -2.40541573E-05    -4.04915513E-05    -6.38859267E-05 Bm  3.5584465E+00*
    -6.40191321E-08    -2.96794701E-08    -1.80613669E-08    -7.32298909E-09
    -2.75524847E-09 BP  4.3085865E+00*    -2.16189340E-09    -1.26205566E-09
    -8.48380872E-09    -3.01275435E-09    -5.23990092E-09    -2.23534015E-09
 BA  1.1000000E-08*     1.1000000E-08* Ju  4.4848598E+00*     3.79484841E-03
     1.30697629E-03    -2.28341411E-03     2.08752892E-03    -7.39200917E-04
     8.77521032E-05     9.18219143E-06    -1.97976320E-06     6.68687398E-03
     1.06616870E-03    -2.07330122E-03     2.05327608E-03    -7.79530971E-04
     1.02847291E-04     1.15887913E-05    -2.69256106E-06 JX  4.8854464E+00*
    -1.81265554E-02     2.14339262E-03    -2.86316241E-03     6.41543956E-03
    -3.45853460E-03     3.36588390E-04     1.37275933E-04    -2.57287814E-05
 Jf  2.9241780E+00*    -1.78991925E-04    -1.39454299E-03    -1.68745490E-04
     1.94499916E-03    -9.09325751E-04     4.17220051E-04     1.83737580E-03
    -1.30631353E-03    -1.67619084E-04    -6.86168145E-04     2.03719662E-03
    -4.58864969E-04    -2.58338428E-03     4.85058725E-04     2.40461992E-03
    -2.03759779E-04    -6.93381023E-05     4.54012161E-04    -5.18703401E-04
    -2.34087501E-04     2.27151748E-03    -7.64373780E-04     6.99165497E-05
     3.89563209E-04    -1.41053380E-04     7.33799836E-05    -6.98743570E-05
    -4.20049610E-03     1.74304398E-03     4.43068622E-03    -1.42288947E-03
     1.69481090E-04     5.16476347E-03     1.24204587E-03    -1.21448770E-03
    -7.83591739E-04     2.80726653E-03    -3.65232658E-04    -1.61458509E-03
     7.05873402E-04    -6.63624558E-04     3.30518128E-04    -7.75916298E-05
     1.98595500E-03    -2.17691627E-03     5.03034482E-04     3.31653355E-03
    -1.02456008E-03     2.15970385E-05     6.34779912E-04    -1.59095526E-04
     5.54223112E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.436651321501
                       Error (a.u.) : 9.967101079566413E-003
                    Variance (a.u.) : 1.98725945102160

 Computing derivatives.
  [CPU time: 1m elapsed, 19s remaining]
 Done. [total CPU time: 1m22s]

 Performing matrix algebra.
  Found 17 parameters with negligible derivatives.
  Found 17 singularities inverting S (stage 1).
  Found 17 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 12s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  8.85304167E-01    -4.06250452E-08    -3.83476525E-07    -8.89853455E-07
    -1.95843953E-06    -3.96018842E-06    -7.37723979E-06    -1.27912824E-05
    -2.08581748E-05     8.21771944E-01     8.68699694E-07     1.22111614E-06
    -9.45863814E-08    -2.11261423E-06    -6.12410825E-06    -1.30523043E-05
    -2.40541573E-05    -4.04915513E-05    -6.38859267E-05 Bm  3.55844646E+00
    -6.40191321E-08    -2.96794701E-08    -1.80613669E-08    -7.32298909E-09
    -2.75524847E-09 BP  4.30858655E+00    -2.16189340E-09    -1.26205566E-09
    -8.48380872E-09    -3.01275435E-09    -5.23990092E-09    -2.23534015E-09
 BA  1.10000000E-08     1.10000000E-08 Ju  4.48485975E+00     3.79484841E-03
     1.30697629E-03    -2.28341411E-03     2.08752892E-03    -7.39200917E-04
     8.77521032E-05     9.18219143E-06    -1.97976320E-06     6.68687398E-03
     1.06616870E-03    -2.07330122E-03     2.05327608E-03    -7.79530971E-04
     1.02847291E-04     1.15887913E-05    -2.69256106E-06 JX  4.88544640E+00
    -1.81265554E-02     2.14339262E-03    -2.86316241E-03     6.41543956E-03
    -3.45853460E-03     3.36588390E-04     1.37275933E-04    -2.57287814E-05
 Jf  2.92417796E+00    -1.78991925E-04    -1.39454299E-03    -1.68745490E-04
     1.94499916E-03    -9.09325751E-04     4.17220051E-04     1.83737580E-03
    -1.30631353E-03    -1.67619084E-04    -6.86168145E-04     2.03719662E-03
    -4.58864969E-04    -2.58338428E-03     4.85058725E-04     2.40461992E-03
    -2.03759779E-04    -6.93381023E-05     4.54012161E-04    -5.18703401E-04
    -2.34087501E-04     2.27151748E-03    -7.64373780E-04     6.99165497E-05
     3.89563209E-04    -1.41053380E-04     7.33799836E-05    -6.98743570E-05
    -4.20049610E-03     1.74304398E-03     4.43068622E-03    -1.42288947E-03
     1.69481090E-04     5.16476347E-03     1.24204587E-03    -1.21448770E-03
    -7.83591739E-04     2.80726653E-03    -3.65232658E-04    -1.61458509E-03
     7.05873402E-04    -6.63624558E-04     3.30518128E-04    -7.75916298E-05
     1.98595500E-03    -2.17691627E-03     5.03034482E-04     3.31653355E-03
    -1.02456008E-03     2.15970385E-05     6.34779912E-04    -1.59095526E-04
     5.54223112E-05

                      Energy (a.u.) : -109.436651321501
                       Error (a.u.) : 9.967101079566413E-003
                    Variance (a.u.) : 1.98725945102160

 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:  1.0690E-01
 Done. [total CPU time: 4s]

 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>        (%)  =  52.1361
 Acceptance ratio <levels 1-2>     (%)  =  49.9240
 Diffusion constant           (Bohr^2)  = 1.0901E-02
 Correlation time              (steps)  = 3.3769E+00 +- 4.9938E-02
 Efficiency               (au^-2 s^-1)  = 6.4148E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.444155443913
  Standard error                        +/-           0.003138725650

  Kinetic energy KEI (used in Total) (au) =         108.301922909283
  Standard error                        +/-           0.180283790438

  Kinetic energy TI                  (au) =         108.753493115911
  Standard error                        +/-           0.128432080503

  Kinetic energy FISQ                (au) =         109.205063322539
  Standard error                        +/-           0.184029332879

  Potential energy                   (au) =        -241.370060918889
  Standard error                        +/-           0.180326409496

  e-e interaction                    (au) =          61.107383243482
  Standard error                        +/-           0.016361611490

  e-n interaction                    (au) =        -302.477444162371
  Standard error                        +/-           0.185863061816

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.990484666258
  Standard error                        +/-           0.117659833281

  Maximum distance from origin       (au) =          10.675700102500

  Particles affected per move       (%) :  99.7935


 Time taken in block    : : :       46.3853


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

 Acceptance ratio <level 1>        (%)  =  52.0916
 Acceptance ratio <levels 1-2>     (%)  =  49.8920
 Diffusion constant           (Bohr^2)  = 1.0945E-02
 Correlation time              (steps)  = 3.4592E+00 +- 5.1192E-02
 Efficiency               (au^-2 s^-1)  = 6.7196E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.450083948497
  Standard error                        +/-           0.003024842863

  Kinetic energy KEI (used in Total) (au) =         108.639458311377
  Standard error                        +/-           0.197825700967

  Kinetic energy TI                  (au) =         108.833556702462
  Standard error                        +/-           0.131222807644

  Kinetic energy FISQ                (au) =         109.027655093548
  Standard error                        +/-           0.173912498034

  Potential energy                   (au) =        -241.713524825567
  Standard error                        +/-           0.197774459204

  e-e interaction                    (au) =          61.167104301543
  Standard error                        +/-           0.016838636989

  e-n interaction                    (au) =        -302.880629127110
  Standard error                        +/-           0.202750622822

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.869351806431
  Standard error                        +/-           0.030143060563

  Maximum distance from origin       (au) =           9.128789625254

  Particles affected per move       (%) :  99.7997


 Time taken in block    : : :       46.0288


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

 Acceptance ratio <level 1>        (%)  =  52.0866
 Acceptance ratio <levels 1-2>     (%)  =  49.8886
 Diffusion constant           (Bohr^2)  = 1.0909E-02
 Correlation time              (steps)  = 3.3840E+00 +- 4.9627E-02
 Efficiency               (au^-2 s^-1)  = 6.6834E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.444759167749
  Standard error                        +/-           0.003097617816

  Kinetic energy KEI (used in Total) (au) =         109.691698087620
  Standard error                        +/-           0.209081814511

  Kinetic energy TI                  (au) =         109.852113425618
  Standard error                        +/-           0.327583565973

  Kinetic energy FISQ                (au) =         110.012528763615
  Standard error                        +/-           0.618778156608

  Potential energy                   (au) =        -242.760439821063
  Standard error                        +/-           0.209002197915

  e-e interaction                    (au) =          61.169592815128
  Standard error                        +/-           0.016757114440

  e-n interaction                    (au) =        -303.930032636190
  Standard error                        +/-           0.214370748185

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.928417747214
  Standard error                        +/-           0.047554345096

  Maximum distance from origin       (au) =           8.408729291759

  Particles affected per move       (%) :  99.7813


 Time taken in block    : : :       45.8579


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

 Acceptance ratio <level 1>        (%)  =  52.0642
 Acceptance ratio <levels 1-2>     (%)  =  49.8676
 Diffusion constant           (Bohr^2)  = 1.0870E-02
 Correlation time              (steps)  = 3.5609E+00 +- 5.3281E-02
 Efficiency               (au^-2 s^-1)  = 6.5968E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.455129288732
  Standard error                        +/-           0.003045930079

  Kinetic energy KEI (used in Total) (au) =         109.514717607131
  Standard error                        +/-           0.204598040050

  Kinetic energy TI                  (au) =         109.492610688315
  Standard error                        +/-           0.153223994058

  Kinetic energy FISQ                (au) =         109.470503769498
  Standard error                        +/-           0.229584070309

  Potential energy                   (au) =        -242.593829461558
  Standard error                        +/-           0.204513300085

  e-e interaction                    (au) =          61.131981760169
  Standard error                        +/-           0.017171315631

  e-n interaction                    (au) =        -303.725811221727
  Standard error                        +/-           0.210222164300

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.860944093479
  Standard error                        +/-           0.027713396973

  Maximum distance from origin       (au) =           8.041709697933

  Particles affected per move       (%) :  99.7828


 Time taken in block    : : :       45.7529


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

 Acceptance ratio <level 1>        (%)  =  52.0719
 Acceptance ratio <levels 1-2>     (%)  =  49.8698
 Diffusion constant           (Bohr^2)  = 1.0883E-02
 Correlation time              (steps)  = 3.4288E+00 +- 5.0479E-02
 Efficiency               (au^-2 s^-1)  = 6.2950E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.453778376944
  Standard error                        +/-           0.003074403492

  Kinetic energy KEI (used in Total) (au) =         110.037351753941
  Standard error                        +/-           0.206503934068

  Kinetic energy TI                  (au) =         109.450450364472
  Standard error                        +/-           0.124459977559

  Kinetic energy FISQ                (au) =         108.863548975003
  Standard error                        +/-           0.140776478663

  Potential energy                   (au) =        -243.115112696578
  Standard error                        +/-           0.206432924862

  e-e interaction                    (au) =          61.146023616610
  Standard error                        +/-           0.016279739075

  e-n interaction                    (au) =        -304.261136313188
  Standard error                        +/-           0.211430142094

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.895841019894
  Standard error                        +/-           0.032145726534

  Maximum distance from origin       (au) =           9.330313262655

  Particles affected per move       (%) :  99.7673


 Time taken in block    : : :       48.8755


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

 Acceptance ratio <level 1>        (%)  =  52.0887
 Acceptance ratio <levels 1-2>     (%)  =  49.8812
 Diffusion constant           (Bohr^2)  = 1.0882E-02
 Correlation time              (steps)  = 3.4016E+00 +- 5.1359E-02
 Efficiency               (au^-2 s^-1)  = 6.1511E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.449221555060
  Standard error                        +/-           0.003170816185

  Kinetic energy KEI (used in Total) (au) =         109.018257731101
  Standard error                        +/-           0.226891027019

  Kinetic energy TI                  (au) =         109.268967197819
  Standard error                        +/-           0.223032249806

  Kinetic energy FISQ                (au) =         109.519676664536
  Standard error                        +/-           0.384262229806

  Potential energy                   (au) =        -242.091461851855
  Standard error                        +/-           0.226817936271

  e-e interaction                    (au) =          61.147139062755
  Standard error                        +/-           0.017219006572

  e-n interaction                    (au) =        -303.238600914609
  Standard error                        +/-           0.231550617022

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.014089237909
  Standard error                        +/-           0.122406699441

  Maximum distance from origin       (au) =           8.920915940435

  Particles affected per move       (%) :  99.7989


 Time taken in block    : : :       47.4604


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

 Acceptance ratio <level 1>        (%)  =  52.1103
 Acceptance ratio <levels 1-2>     (%)  =  49.9085
 Diffusion constant           (Bohr^2)  = 1.0854E-02
 Correlation time              (steps)  = 3.3757E+00 +- 4.9504E-02
 Efficiency               (au^-2 s^-1)  = 6.3966E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.441015243273
  Standard error                        +/-           0.003115804931

  Kinetic energy KEI (used in Total) (au) =         109.185341608264
  Standard error                        +/-           0.200508328676

  Kinetic energy TI                  (au) =         109.206182187936
  Standard error                        +/-           0.158259024052

  Kinetic energy FISQ                (au) =         109.227022767608
  Standard error                        +/-           0.244874598339

  Potential energy                   (au) =        -242.250339417230
  Standard error                        +/-           0.200402634208

  e-e interaction                    (au) =          61.157851720097
  Standard error                        +/-           0.016837760499

  e-n interaction                    (au) =        -303.408191137326
  Standard error                        +/-           0.205425770718

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.924714935673
  Standard error                        +/-           0.060058047553

  Maximum distance from origin       (au) =           8.867467823268

  Particles affected per move       (%) :  99.8083


 Time taken in block    : : :       48.1230


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

 Acceptance ratio <level 1>        (%)  =  52.0948
 Acceptance ratio <levels 1-2>     (%)  =  49.8898
 Diffusion constant           (Bohr^2)  = 1.0862E-02
 Correlation time              (steps)  = 3.4181E+00 +- 5.0253E-02
 Efficiency               (au^-2 s^-1)  = 6.4925E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.444491710336
  Standard error                        +/-           0.003068178473

  Kinetic energy KEI (used in Total) (au) =         108.886304204319
  Standard error                        +/-           0.198921524173

  Kinetic energy TI                  (au) =         109.162683318572
  Standard error                        +/-           0.159319837803

  Kinetic energy FISQ                (au) =         109.439062432824
  Standard error                        +/-           0.250903775396

  Potential energy                   (au) =        -241.954778480349
  Standard error                        +/-           0.198822354129

  e-e interaction                    (au) =          61.144562614360
  Standard error                        +/-           0.016650576861

  e-n interaction                    (au) =        -303.099341094709
  Standard error                        +/-           0.203842973313

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.875332917523
  Standard error                        +/-           0.050613725313

  Maximum distance from origin       (au) =           8.801764863962

  Particles affected per move       (%) :  99.8032


 Time taken in block    : : :       48.0586


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

 Acceptance ratio <level 1>        (%)  =  52.0574
 Acceptance ratio <levels 1-2>     (%)  =  49.8491
 Diffusion constant           (Bohr^2)  = 1.0879E-02
 Correlation time              (steps)  = 3.1925E+00 +- 4.6893E-02
 Efficiency               (au^-2 s^-1)  = 6.3202E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.450735783730
  Standard error                        +/-           0.003237245808

  Kinetic energy KEI (used in Total) (au) =         109.604050772652
  Standard error                        +/-           0.203528517431

  Kinetic energy TI                  (au) =         109.344734530596
  Standard error                        +/-           0.138034267150

  Kinetic energy FISQ                (au) =         109.085418288540
  Standard error                        +/-           0.182728396109

  Potential energy                   (au) =        -242.678769122076
  Standard error                        +/-           0.203487068500

  e-e interaction                    (au) =          61.145139529482
  Standard error                        +/-           0.016198087451

  e-n interaction                    (au) =        -303.823908651559
  Standard error                        +/-           0.209001476965

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.130277889465
  Standard error                        +/-           0.174312847764

  Maximum distance from origin       (au) =           9.579331067084

  Particles affected per move       (%) :  99.7935


 Time taken in block    : : :       46.5308


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

 Acceptance ratio <level 1>        (%)  =  52.0545
 Acceptance ratio <levels 1-2>     (%)  =  49.8423
 Diffusion constant           (Bohr^2)  = 1.0897E-02
 Correlation time              (steps)  = 3.4219E+00 +- 5.0551E-02
 Efficiency               (au^-2 s^-1)  = 6.5344E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.438759044903
  Standard error                        +/-           0.003064756952

  Kinetic energy KEI (used in Total) (au) =         109.969436973830
  Standard error                        +/-           0.200534393463

  Kinetic energy TI                  (au) =         109.504239334500
  Standard error                        +/-           0.147100967198

  Kinetic energy FISQ                (au) =         109.039041695169
  Standard error                        +/-           0.214438340860

  Potential energy                   (au) =        -243.032178584427
  Standard error                        +/-           0.200504260765

  e-e interaction                    (au) =          61.168088285568
  Standard error                        +/-           0.016402459900

  e-n interaction                    (au) =        -304.200266869995
  Standard error                        +/-           0.205169358891

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.882226421880
  Standard error                        +/-           0.035331968851

  Maximum distance from origin       (au) =           9.597034688386

  Particles affected per move       (%) :  99.8008


 Time taken in block    : : :       47.5220

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.447212956314 +/- 0.000981710590      No correction
 -109.447212956314 +/- 0.001810704354      Correlation time method
 -109.447212956313 +/- 0.001910617724      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.937168073573 +- 0.026924134699

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


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

 =================================================
 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 113 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 1667
 Total number of configurations                        : 20004

 Stored VMC result suggests minimum energy of -115.186745247380 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               113
 No. of configurations (C)      :             20004
 ---------------------------------------------------
 Configuration storage          :           546 KiB
 Vectors of size C              :           338 KiB
 Matrices of size P^2           :           609 KiB
 ---------------------------------------------------
 Total memory required per node :          1.45 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.8530417E-01*    -4.06250452E-08    -3.83476525E-07    -8.89853455E-07
    -1.95843953E-06    -3.96018842E-06    -7.37723979E-06    -1.27912824E-05
    -2.08581748E-05     8.2177194E-01*     8.68699694E-07     1.22111614E-06
    -9.45863814E-08    -2.11261423E-06    -6.12410825E-06    -1.30523043E-05
    -2.40541573E-05    -4.04915513E-05    -6.38859267E-05 Bm  3.5584465E+00*
    -6.40191321E-08    -2.96794701E-08    -1.80613669E-08    -7.32298909E-09
    -2.75524847E-09 BP  4.3085865E+00*    -2.16189340E-09    -1.26205566E-09
    -8.48380872E-09    -3.01275435E-09    -5.23990092E-09    -2.23534015E-09
 BA  1.1000000E-08*     1.1000000E-08* Ju  4.4848598E+00*     3.79484841E-03
     1.30697629E-03    -2.28341411E-03     2.08752892E-03    -7.39200917E-04
     8.77521032E-05     9.18219143E-06    -1.97976320E-06     6.68687398E-03
     1.06616870E-03    -2.07330122E-03     2.05327608E-03    -7.79530971E-04
     1.02847291E-04     1.15887913E-05    -2.69256106E-06 JX  4.8854464E+00*
    -1.81265554E-02     2.14339262E-03    -2.86316241E-03     6.41543956E-03
    -3.45853460E-03     3.36588390E-04     1.37275933E-04    -2.57287814E-05
 Jf  2.9241780E+00*    -1.78991925E-04    -1.39454299E-03    -1.68745490E-04
     1.94499916E-03    -9.09325751E-04     4.17220051E-04     1.83737580E-03
    -1.30631353E-03    -1.67619084E-04    -6.86168145E-04     2.03719662E-03
    -4.58864969E-04    -2.58338428E-03     4.85058725E-04     2.40461992E-03
    -2.03759779E-04    -6.93381023E-05     4.54012161E-04    -5.18703401E-04
    -2.34087501E-04     2.27151748E-03    -7.64373780E-04     6.99165497E-05
     3.89563209E-04    -1.41053380E-04     7.33799836E-05    -6.98743570E-05
    -4.20049610E-03     1.74304398E-03     4.43068622E-03    -1.42288947E-03
     1.69481090E-04     5.16476347E-03     1.24204587E-03    -1.21448770E-03
    -7.83591739E-04     2.80726653E-03    -3.65232658E-04    -1.61458509E-03
     7.05873402E-04    -6.63624558E-04     3.30518128E-04    -7.75916298E-05
     1.98595500E-03    -2.17691627E-03     5.03034482E-04     3.31653355E-03
    -1.02456008E-03     2.15970385E-05     6.34779912E-04    -1.59095526E-04
     5.54223112E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.436648590548
                       Error (a.u.) : 1.016381451567339E-002
                    Variance (a.u.) : 2.06647572268230

 Computing derivatives.
  [CPU time: 1m elapsed, 19s remaining]
 Done. [total CPU time: 1m20s]

 Performing matrix algebra.
  Found 17 parameters with negligible derivatives.
  Found 17 singularities inverting S (stage 1).
  Found 17 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  8.85304167E-01    -4.06250452E-08    -3.83476525E-07    -8.89853455E-07
    -1.95843953E-06    -3.96018842E-06    -7.37723979E-06    -1.27912824E-05
    -2.08581748E-05     8.21771944E-01     8.68699694E-07     1.22111614E-06
    -9.45863814E-08    -2.11261423E-06    -6.12410825E-06    -1.30523043E-05
    -2.40541573E-05    -4.04915513E-05    -6.38859267E-05 Bm  3.55844646E+00
    -6.40191321E-08    -2.96794701E-08    -1.80613669E-08    -7.32298909E-09
    -2.75524847E-09 BP  4.30858655E+00    -2.16189340E-09    -1.26205566E-09
    -8.48380872E-09    -3.01275435E-09    -5.23990092E-09    -2.23534015E-09
 BA  1.10000000E-08     1.10000000E-08 Ju  4.48485975E+00     3.79484841E-03
     1.30697629E-03    -2.28341411E-03     2.08752892E-03    -7.39200917E-04
     8.77521032E-05     9.18219143E-06    -1.97976320E-06     6.68687398E-03
     1.06616870E-03    -2.07330122E-03     2.05327608E-03    -7.79530971E-04
     1.02847291E-04     1.15887913E-05    -2.69256106E-06 JX  4.88544640E+00
    -1.81265554E-02     2.14339262E-03    -2.86316241E-03     6.41543956E-03
    -3.45853460E-03     3.36588390E-04     1.37275933E-04    -2.57287814E-05
 Jf  2.92417796E+00    -1.78991925E-04    -1.39454299E-03    -1.68745490E-04
     1.94499916E-03    -9.09325751E-04     4.17220051E-04     1.83737580E-03
    -1.30631353E-03    -1.67619084E-04    -6.86168145E-04     2.03719662E-03
    -4.58864969E-04    -2.58338428E-03     4.85058725E-04     2.40461992E-03
    -2.03759779E-04    -6.93381023E-05     4.54012161E-04    -5.18703401E-04
    -2.34087501E-04     2.27151748E-03    -7.64373780E-04     6.99165497E-05
     3.89563209E-04    -1.41053380E-04     7.33799836E-05    -6.98743570E-05
    -4.20049610E-03     1.74304398E-03     4.43068622E-03    -1.42288947E-03
     1.69481090E-04     5.16476347E-03     1.24204587E-03    -1.21448770E-03
    -7.83591739E-04     2.80726653E-03    -3.65232658E-04    -1.61458509E-03
     7.05873402E-04    -6.63624558E-04     3.30518128E-04    -7.75916298E-05
     1.98595500E-03    -2.17691627E-03     5.03034482E-04     3.31653355E-03
    -1.02456008E-03     2.15970385E-05     6.34779912E-04    -1.59095526E-04
     5.54223112E-05

                      Energy (a.u.) : -109.436648590548
                       Error (a.u.) : 1.016381451567339E-002
                    Variance (a.u.) : 2.06647572268230

 Writing parameters to correlation.out.10.

 Criterion for convergence satisfied.


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

 ==========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 11
 ==========================================================


 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:  1.0530E-01
 Done. [total CPU time: 3s]

 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>        (%)  =  52.3206
 Acceptance ratio <levels 1-2>     (%)  =  50.1196
 Diffusion constant           (Bohr^2)  = 1.0805E-02
 Correlation time              (steps)  = 3.3773E+00 +- 4.9041E-02
 Efficiency               (au^-2 s^-1)  = 6.9180E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.439558047751
  Standard error                        +/-           0.003054577125

  Kinetic energy KEI (used in Total) (au) =         109.677507771869
  Standard error                        +/-           0.237230950338

  Kinetic energy TI                  (au) =         109.725149505677
  Standard error                        +/-           0.288959072239

  Kinetic energy FISQ                (au) =         109.772791239484
  Standard error                        +/-           0.528225492877

  Potential energy                   (au) =        -242.741048385313
  Standard error                        +/-           0.237040452617

  e-e interaction                    (au) =          61.097542182581
  Standard error                        +/-           0.016784628549

  e-n interaction                    (au) =        -303.838590567893
  Standard error                        +/-           0.240809114627

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.863437813152
  Standard error                        +/-           0.028547357253

  Maximum distance from origin       (au) =           8.641083977928

  Particles affected per move       (%) :  99.7867


 Time taken in block    : : :       45.9380


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

 Acceptance ratio <level 1>        (%)  =  52.2738
 Acceptance ratio <levels 1-2>     (%)  =  50.0658
 Diffusion constant           (Bohr^2)  = 1.0766E-02
 Correlation time              (steps)  = 3.3426E+00 +- 4.8509E-02
 Efficiency               (au^-2 s^-1)  = 6.8868E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.449049702511
  Standard error                        +/-           0.003030611935

  Kinetic energy KEI (used in Total) (au) =         106.554903042092
  Standard error                        +/-           0.190996146116

  Kinetic energy TI                  (au) =         108.046646330820
  Standard error                        +/-           0.193084347211

  Kinetic energy FISQ                (au) =         109.538389619547
  Standard error                        +/-           0.335742644409

  Potential energy                   (au) =        -239.627935310298
  Standard error                        +/-           0.190861072570

  e-e interaction                    (au) =          61.187061223248
  Standard error                        +/-           0.016417658965

  e-n interaction                    (au) =        -300.814996533546
  Standard error                        +/-           0.196015934612

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.862723952543
  Standard error                        +/-           0.038743944366

  Maximum distance from origin       (au) =           8.810213259085

  Particles affected per move       (%) :  99.7892


 Time taken in block    : : :       46.6436


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

 Acceptance ratio <level 1>        (%)  =  52.2861
 Acceptance ratio <levels 1-2>     (%)  =  50.0739
 Diffusion constant           (Bohr^2)  = 1.0793E-02
 Correlation time              (steps)  = 3.3282E+00 +- 4.8294E-02
 Efficiency               (au^-2 s^-1)  = 6.8603E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.433069778809
  Standard error                        +/-           0.003081878886

  Kinetic energy KEI (used in Total) (au) =         108.579478136532
  Standard error                        +/-           0.189525405772

  Kinetic energy TI                  (au) =         109.159381593597
  Standard error                        +/-           0.218906972228

  Kinetic energy FISQ                (au) =         109.739285050662
  Standard error                        +/-           0.396496586071

  Potential energy                   (au) =        -241.636530481034
  Standard error                        +/-           0.189450844532

  e-e interaction                    (au) =          61.167610298105
  Standard error                        +/-           0.016920311891

  e-n interaction                    (au) =        -302.804140779140
  Standard error                        +/-           0.194205366216

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.903308675110
  Standard error                        +/-           0.037465343592

  Maximum distance from origin       (au) =           9.459372547252

  Particles affected per move       (%) :  99.7736


 Time taken in block    : : :       46.0234


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

 Acceptance ratio <level 1>        (%)  =  52.2777
 Acceptance ratio <levels 1-2>     (%)  =  50.0794
 Diffusion constant           (Bohr^2)  = 1.0761E-02
 Correlation time              (steps)  = 3.4866E+00 +- 5.1373E-02
 Efficiency               (au^-2 s^-1)  = 6.6186E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.457981306232
  Standard error                        +/-           0.003099119809

  Kinetic energy KEI (used in Total) (au) =         109.805000461905
  Standard error                        +/-           0.196763664830

  Kinetic energy TI                  (au) =         109.371592377642
  Standard error                        +/-           0.126220921393

  Kinetic energy FISQ                (au) =         108.938184293380
  Standard error                        +/-           0.160678896721

  Potential energy                   (au) =        -242.886964333831
  Standard error                        +/-           0.196710964910

  e-e interaction                    (au) =          61.198319522026
  Standard error                        +/-           0.016645504924

  e-n interaction                    (au) =        -304.085283855856
  Standard error                        +/-           0.201465359577

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.876111598992
  Standard error                        +/-           0.034141957196

  Maximum distance from origin       (au) =           9.038087014555

  Particles affected per move       (%) :  99.8185


 Time taken in block    : : :       46.1968


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

 Acceptance ratio <level 1>        (%)  =  52.2787
 Acceptance ratio <levels 1-2>     (%)  =  50.0792
 Diffusion constant           (Bohr^2)  = 1.0766E-02
 Correlation time              (steps)  = 3.4347E+00 +- 5.0932E-02
 Efficiency               (au^-2 s^-1)  = 6.7118E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.441969878359
  Standard error                        +/-           0.003026526008

  Kinetic energy KEI (used in Total) (au) =         109.082751505569
  Standard error                        +/-           0.193776083651

  Kinetic energy TI                  (au) =         109.010230836898
  Standard error                        +/-           0.133368199738

  Kinetic energy FISQ                (au) =         108.937710168228
  Standard error                        +/-           0.181960625080

  Potential energy                   (au) =        -242.148703949622
  Standard error                        +/-           0.193775371581

  e-e interaction                    (au) =          61.195308678701
  Standard error                        +/-           0.016550366504

  e-n interaction                    (au) =        -303.344012628323
  Standard error                        +/-           0.199288600951

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.882802036446
  Standard error                        +/-           0.037256061714

  Maximum distance from origin       (au) =           9.012450901361

  Particles affected per move       (%) :  99.7944


 Time taken in block    : : :       46.0791


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

 Acceptance ratio <level 1>        (%)  =  52.3050
 Acceptance ratio <levels 1-2>     (%)  =  50.1030
 Diffusion constant           (Bohr^2)  = 1.0780E-02
 Correlation time              (steps)  = 3.4934E+00 +- 5.1909E-02
 Efficiency               (au^-2 s^-1)  = 6.8717E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.435334426434
  Standard error                        +/-           0.002992260828

  Kinetic energy KEI (used in Total) (au) =         108.452047093737
  Standard error                        +/-           0.206162008832

  Kinetic energy TI                  (au) =         108.671680667018
  Standard error                        +/-           0.132288393989

  Kinetic energy FISQ                (au) =         108.891314240301
  Standard error                        +/-           0.167591098338

  Potential energy                   (au) =        -241.511364085864
  Standard error                        +/-           0.206071787295

  e-e interaction                    (au) =          61.185210803675
  Standard error                        +/-           0.016647153817

  e-n interaction                    (au) =        -302.696574889539
  Standard error                        +/-           0.210680822833

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.808957950838
  Standard error                        +/-           0.027635260677

  Maximum distance from origin       (au) =           9.598683654665

  Particles affected per move       (%) :  99.8127


 Time taken in block    : : :       46.0571


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

 Acceptance ratio <level 1>        (%)  =  52.2599
 Acceptance ratio <levels 1-2>     (%)  =  50.0601
 Diffusion constant           (Bohr^2)  = 1.0783E-02
 Correlation time              (steps)  = 3.3432E+00 +- 4.9212E-02
 Efficiency               (au^-2 s^-1)  = 6.3644E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.450794778971
  Standard error                        +/-           0.003186161026

  Kinetic energy KEI (used in Total) (au) =         111.419315559870
  Standard error                        +/-           0.265093842514

  Kinetic energy TI                  (au) =         110.441057029059
  Standard error                        +/-           0.173256874574

  Kinetic energy FISQ                (au) =         109.462798498247
  Standard error                        +/-           0.224547184441

  Potential energy                   (au) =        -244.494092904535
  Standard error                        +/-           0.264960427185

  e-e interaction                    (au) =          61.191009418667
  Standard error                        +/-           0.016443784876

  e-n interaction                    (au) =        -305.685102323201
  Standard error                        +/-           0.269174851481

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.041959945978
  Standard error                        +/-           0.104392588302

  Maximum distance from origin       (au) =           8.529616379039

  Particles affected per move       (%) :  99.7892


 Time taken in block    : : :       46.0332


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

 Acceptance ratio <level 1>        (%)  =  52.3305
 Acceptance ratio <levels 1-2>     (%)  =  50.1362
 Diffusion constant           (Bohr^2)  = 1.0806E-02
 Correlation time              (steps)  = 3.5296E+00 +- 5.2476E-02
 Efficiency               (au^-2 s^-1)  = 6.7729E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.444309074163
  Standard error                        +/-           0.003008809222

  Kinetic energy KEI (used in Total) (au) =         106.992940018976
  Standard error                        +/-           0.192221070909

  Kinetic energy TI                  (au) =         108.077762326639
  Standard error                        +/-           0.136773165646

  Kinetic energy FISQ                (au) =         109.162584634302
  Standard error                        +/-           0.194867028808

  Potential energy                   (au) =        -240.061231658832
  Standard error                        +/-           0.192156919116

  e-e interaction                    (au) =          61.160022640336
  Standard error                        +/-           0.017110762755

  e-n interaction                    (au) =        -301.221254299169
  Standard error                        +/-           0.197722557472

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.825543182587
  Standard error                        +/-           0.020844244926

  Maximum distance from origin       (au) =           9.048897546476

  Particles affected per move       (%) :  99.8006


 Time taken in block    : : :       45.8291


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

 Acceptance ratio <level 1>        (%)  =  52.2848
 Acceptance ratio <levels 1-2>     (%)  =  50.0955
 Diffusion constant           (Bohr^2)  = 1.0779E-02
 Correlation time              (steps)  = 3.5167E+00 +- 5.2304E-02
 Efficiency               (au^-2 s^-1)  = 6.6440E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.450445246206
  Standard error                        +/-           0.003053771217

  Kinetic energy KEI (used in Total) (au) =         108.834750845275
  Standard error                        +/-           0.198102273889

  Kinetic energy TI                  (au) =         109.000886384823
  Standard error                        +/-           0.179625799905

  Kinetic energy FISQ                (au) =         109.167021924371
  Standard error                        +/-           0.301185671738

  Potential energy                   (au) =        -241.909178657175
  Standard error                        +/-           0.198069637909

  e-e interaction                    (au) =          61.039542875703
  Standard error                        +/-           0.016971821616

  e-n interaction                    (au) =        -302.948721532879
  Standard error                        +/-           0.203033882859

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.865025213116
  Standard error                        +/-           0.024633528172

  Maximum distance from origin       (au) =          10.686198631826

  Particles affected per move       (%) :  99.7767


 Time taken in block    : : :       45.8970


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

 Acceptance ratio <level 1>        (%)  =  52.2788
 Acceptance ratio <levels 1-2>     (%)  =  50.0718
 Diffusion constant           (Bohr^2)  = 1.0799E-02
 Correlation time              (steps)  = 3.4295E+00 +- 5.0193E-02
 Efficiency               (au^-2 s^-1)  = 6.1383E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.439234628169
  Standard error                        +/-           0.003075187002

  Kinetic energy KEI (used in Total) (au) =         108.675794916295
  Standard error                        +/-           0.199998467201

  Kinetic energy TI                  (au) =         109.078966265750
  Standard error                        +/-           0.181332150913

  Kinetic energy FISQ                (au) =         109.482137615206
  Standard error                        +/-           0.302792363486

  Potential energy                   (au) =        -241.739012110157
  Standard error                        +/-           0.199977876945

  e-e interaction                    (au) =          61.159915039611
  Standard error                        +/-           0.016546171720

  e-n interaction                    (au) =        -302.898927149767
  Standard error                        +/-           0.204898188310

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.879264819184
  Standard error                        +/-           0.026156332071

  Maximum distance from origin       (au) =           7.506067139086

  Particles affected per move       (%) :  99.8090


 Time taken in block    : : :       50.5562

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.444174686761 +/- 0.000968092096      No correction
 -109.444174686761 +/- 0.001792455518      Correlation time method
 -109.444174686759 +/- 0.001854906680      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.880913518795 +- 0.019888303272

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


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

 =================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 11
 =================================================

 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 113 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 1667
 Total number of configurations                        : 20004

 Stored VMC result suggests minimum energy of -115.056989380596 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               113
 No. of configurations (C)      :             20004
 ---------------------------------------------------
 Configuration storage          :           546 KiB
 Vectors of size C              :           338 KiB
 Matrices of size P^2           :           609 KiB
 ---------------------------------------------------
 Total memory required per node :          1.45 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.8530417E-01*    -4.06250452E-08    -3.83476525E-07    -8.89853455E-07
    -1.95843953E-06    -3.96018842E-06    -7.37723979E-06    -1.27912824E-05
    -2.08581748E-05     8.2177194E-01*     8.68699694E-07     1.22111614E-06
    -9.45863814E-08    -2.11261423E-06    -6.12410825E-06    -1.30523043E-05
    -2.40541573E-05    -4.04915513E-05    -6.38859267E-05 Bm  3.5584465E+00*
    -6.40191321E-08    -2.96794701E-08    -1.80613669E-08    -7.32298909E-09
    -2.75524847E-09 BP  4.3085865E+00*    -2.16189340E-09    -1.26205566E-09
    -8.48380872E-09    -3.01275435E-09    -5.23990092E-09    -2.23534015E-09
 BA  1.1000000E-08*     1.1000000E-08* Ju  4.4848598E+00*     3.79484841E-03
     1.30697629E-03    -2.28341411E-03     2.08752892E-03    -7.39200917E-04
     8.77521032E-05     9.18219143E-06    -1.97976320E-06     6.68687398E-03
     1.06616870E-03    -2.07330122E-03     2.05327608E-03    -7.79530971E-04
     1.02847291E-04     1.15887913E-05    -2.69256106E-06 JX  4.8854464E+00*
    -1.81265554E-02     2.14339262E-03    -2.86316241E-03     6.41543956E-03
    -3.45853460E-03     3.36588390E-04     1.37275933E-04    -2.57287814E-05
 Jf  2.9241780E+00*    -1.78991925E-04    -1.39454299E-03    -1.68745490E-04
     1.94499916E-03    -9.09325751E-04     4.17220051E-04     1.83737580E-03
    -1.30631353E-03    -1.67619084E-04    -6.86168145E-04     2.03719662E-03
    -4.58864969E-04    -2.58338428E-03     4.85058725E-04     2.40461992E-03
    -2.03759779E-04    -6.93381023E-05     4.54012161E-04    -5.18703401E-04
    -2.34087501E-04     2.27151748E-03    -7.64373780E-04     6.99165497E-05
     3.89563209E-04    -1.41053380E-04     7.33799836E-05    -6.98743570E-05
    -4.20049610E-03     1.74304398E-03     4.43068622E-03    -1.42288947E-03
     1.69481090E-04     5.16476347E-03     1.24204587E-03    -1.21448770E-03
    -7.83591739E-04     2.80726653E-03    -3.65232658E-04    -1.61458509E-03
     7.05873402E-04    -6.63624558E-04     3.30518128E-04    -7.75916298E-05
     1.98595500E-03    -2.17691627E-03     5.03034482E-04     3.31653355E-03
    -1.02456008E-03     2.15970385E-05     6.34779912E-04    -1.59095526E-04
     5.54223112E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.430341159185
                       Error (a.u.) : 9.945608270673636E-003
                    Variance (a.u.) : 1.97869813796933

 Computing derivatives.
  [CPU time: 1m elapsed, 20s remaining]
 Done. [total CPU time: 1m20s]

 Performing matrix algebra.
  Found 17 parameters with negligible derivatives.
  Found 17 singularities inverting S (stage 1).
  Found 17 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 12s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  8.85304167E-01    -4.06250452E-08    -3.83476525E-07    -8.89853455E-07
    -1.95843953E-06    -3.96018842E-06    -7.37723979E-06    -1.27912824E-05
    -2.08581748E-05     8.21771944E-01     8.68699694E-07     1.22111614E-06
    -9.45863814E-08    -2.11261423E-06    -6.12410825E-06    -1.30523043E-05
    -2.40541573E-05    -4.04915513E-05    -6.38859267E-05 Bm  3.55844646E+00
    -6.40191321E-08    -2.96794701E-08    -1.80613669E-08    -7.32298909E-09
    -2.75524847E-09 BP  4.30858655E+00    -2.16189340E-09    -1.26205566E-09
    -8.48380872E-09    -3.01275435E-09    -5.23990092E-09    -2.23534015E-09
 BA  1.10000000E-08     1.10000000E-08 Ju  4.48485975E+00     3.79484841E-03
     1.30697629E-03    -2.28341411E-03     2.08752892E-03    -7.39200917E-04
     8.77521032E-05     9.18219143E-06    -1.97976320E-06     6.68687398E-03
     1.06616870E-03    -2.07330122E-03     2.05327608E-03    -7.79530971E-04
     1.02847291E-04     1.15887913E-05    -2.69256106E-06 JX  4.88544640E+00
    -1.81265554E-02     2.14339262E-03    -2.86316241E-03     6.41543956E-03
    -3.45853460E-03     3.36588390E-04     1.37275933E-04    -2.57287814E-05
 Jf  2.92417796E+00    -1.78991925E-04    -1.39454299E-03    -1.68745490E-04
     1.94499916E-03    -9.09325751E-04     4.17220051E-04     1.83737580E-03
    -1.30631353E-03    -1.67619084E-04    -6.86168145E-04     2.03719662E-03
    -4.58864969E-04    -2.58338428E-03     4.85058725E-04     2.40461992E-03
    -2.03759779E-04    -6.93381023E-05     4.54012161E-04    -5.18703401E-04
    -2.34087501E-04     2.27151748E-03    -7.64373780E-04     6.99165497E-05
     3.89563209E-04    -1.41053380E-04     7.33799836E-05    -6.98743570E-05
    -4.20049610E-03     1.74304398E-03     4.43068622E-03    -1.42288947E-03
     1.69481090E-04     5.16476347E-03     1.24204587E-03    -1.21448770E-03
    -7.83591739E-04     2.80726653E-03    -3.65232658E-04    -1.61458509E-03
     7.05873402E-04    -6.63624558E-04     3.30518128E-04    -7.75916298E-05
     1.98595500E-03    -2.17691627E-03     5.03034482E-04     3.31653355E-03
    -1.02456008E-03     2.15970385E-05     6.34779912E-04    -1.59095526E-04
     5.54223112E-05

                      Energy (a.u.) : -109.430341159185
                       Error (a.u.) : 9.945608270673636E-003
                    Variance (a.u.) : 1.97869813796933

 Writing parameters to correlation.out.11.

 Criterion for convergence satisfied.


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

 ==========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 12
 ==========================================================


 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:  1.0636E-01
 Done. [total CPU time: 4s]

 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>        (%)  =  52.1167
 Acceptance ratio <levels 1-2>     (%)  =  49.9069
 Diffusion constant           (Bohr^2)  = 1.0886E-02
 Correlation time              (steps)  = 3.3265E+00 +- 4.8474E-02
 Efficiency               (au^-2 s^-1)  = 6.8317E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.443287583197
  Standard error                        +/-           0.003076846203

  Kinetic energy KEI (used in Total) (au) =         111.374863360737
  Standard error                        +/-           0.221068963995

  Kinetic energy TI                  (au) =         110.354290797751
  Standard error                        +/-           0.165740766011

  Kinetic energy FISQ                (au) =         109.333718234765
  Standard error                        +/-           0.244791771782

  Potential energy                   (au) =        -244.442133509627
  Standard error                        +/-           0.221018279334

  e-e interaction                    (au) =          61.183300542619
  Standard error                        +/-           0.017113198561

  e-n interaction                    (au) =        -305.625434052246
  Standard error                        +/-           0.226009992577

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.887467038053
  Standard error                        +/-           0.033978847737

  Maximum distance from origin       (au) =           8.591136633248

  Particles affected per move       (%) :  99.8143


 Time taken in block    : : :       46.6279


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

 Acceptance ratio <level 1>        (%)  =  52.1529
 Acceptance ratio <levels 1-2>     (%)  =  49.9423
 Diffusion constant           (Bohr^2)  = 1.0825E-02
 Correlation time              (steps)  = 3.3776E+00 +- 4.9723E-02
 Efficiency               (au^-2 s^-1)  = 6.6891E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.449372638839
  Standard error                        +/-           0.003075083118

  Kinetic energy KEI (used in Total) (au) =         109.463939945063
  Standard error                        +/-           0.225199028780

  Kinetic energy TI                  (au) =         109.730516754956
  Standard error                        +/-           0.209344997497

  Kinetic energy FISQ                (au) =         109.997093564849
  Standard error                        +/-           0.354829614254

  Potential energy                   (au) =        -242.537295149596
  Standard error                        +/-           0.225139925435

  e-e interaction                    (au) =          61.205172813406
  Standard error                        +/-           0.016582255839

  e-n interaction                    (au) =        -303.742467963003
  Standard error                        +/-           0.229787199504

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.902510744428
  Standard error                        +/-           0.033673797695

  Maximum distance from origin       (au) =           8.456607722418

  Particles affected per move       (%) :  99.7919


 Time taken in block    : : :       46.5308


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

 Acceptance ratio <level 1>        (%)  =  52.1966
 Acceptance ratio <levels 1-2>     (%)  =  50.0022
 Diffusion constant           (Bohr^2)  = 1.0880E-02
 Correlation time              (steps)  = 3.4638E+00 +- 5.1222E-02
 Efficiency               (au^-2 s^-1)  = 6.6954E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.447770789192
  Standard error                        +/-           0.003077587233

  Kinetic energy KEI (used in Total) (au) =         109.052940030766
  Standard error                        +/-           0.199378421164

  Kinetic energy TI                  (au) =         109.722880657290
  Standard error                        +/-           0.559266307320

  Kinetic energy FISQ                (au) =         110.392821283814
  Standard error                        +/-           1.100780084733

  Potential energy                   (au) =        -242.124693385653
  Standard error                        +/-           0.199310466100

  e-e interaction                    (au) =          61.105947572961
  Standard error                        +/-           0.016328101067

  e-n interaction                    (au) =        -303.230640958614
  Standard error                        +/-           0.204041501840

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.875838137569
  Standard error                        +/-           0.028644482323

  Maximum distance from origin       (au) =           9.956235476249

  Particles affected per move       (%) :  99.7884


 Time taken in block    : : :       45.9751


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

 Acceptance ratio <level 1>        (%)  =  52.1689
 Acceptance ratio <levels 1-2>     (%)  =  49.9625
 Diffusion constant           (Bohr^2)  = 1.0846E-02
 Correlation time              (steps)  = 3.0934E+00 +- 4.4403E-02
 Efficiency               (au^-2 s^-1)  = 6.6071E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.447680724158
  Standard error                        +/-           0.003273335721

  Kinetic energy KEI (used in Total) (au) =         110.556700123758
  Standard error                        +/-           0.204456476244

  Kinetic energy TI                  (au) =         109.776894859840
  Standard error                        +/-           0.134835850741

  Kinetic energy FISQ                (au) =         108.997089595923
  Standard error                        +/-           0.175367338661

  Potential energy                   (au) =        -243.628363413609
  Standard error                        +/-           0.204354449664

  e-e interaction                    (au) =          61.163704140355
  Standard error                        +/-           0.016473353953

  e-n interaction                    (au) =        -304.792067553964
  Standard error                        +/-           0.209257260821

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.130314790657
  Standard error                        +/-           0.184634913374

  Maximum distance from origin       (au) =           8.905521746043

  Particles affected per move       (%) :  99.7916


 Time taken in block    : : :       45.9351


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

 Acceptance ratio <level 1>        (%)  =  52.2048
 Acceptance ratio <levels 1-2>     (%)  =  50.0024
 Diffusion constant           (Bohr^2)  = 1.0834E-02
 Correlation time              (steps)  = 3.3579E+00 +- 4.8890E-02
 Efficiency               (au^-2 s^-1)  = 6.7245E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.446950912757
  Standard error                        +/-           0.003068620341

  Kinetic energy KEI (used in Total) (au) =         109.400553213452
  Standard error                        +/-           0.198804703289

  Kinetic energy TI                  (au) =         109.054809031166
  Standard error                        +/-           0.123300083825

  Kinetic energy FISQ                (au) =         108.709064848879
  Standard error                        +/-           0.145507543555

  Potential energy                   (au) =        -242.471486691904
  Standard error                        +/-           0.198772251843

  e-e interaction                    (au) =          61.150509134111
  Standard error                        +/-           0.016691583554

  e-n interaction                    (au) =        -303.621995826015
  Standard error                        +/-           0.203989264143

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.930260079683
  Standard error                        +/-           0.051864605432

  Maximum distance from origin       (au) =           8.368594800379

  Particles affected per move       (%) :  99.7910


 Time taken in block    : : :       45.8872


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

 Acceptance ratio <level 1>        (%)  =  52.1302
 Acceptance ratio <levels 1-2>     (%)  =  49.9240
 Diffusion constant           (Bohr^2)  = 1.0859E-02
 Correlation time              (steps)  = 3.5053E+00 +- 5.2063E-02
 Efficiency               (au^-2 s^-1)  = 6.7290E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.441023788686
  Standard error                        +/-           0.003036619219

  Kinetic energy KEI (used in Total) (au) =         108.906842960658
  Standard error                        +/-           0.205661347514

  Kinetic energy TI                  (au) =         108.883562614848
  Standard error                        +/-           0.162733622274

  Kinetic energy FISQ                (au) =         108.860282269038
  Standard error                        +/-           0.252000473032

  Potential energy                   (au) =        -241.971849315038
  Standard error                        +/-           0.205596042993

  e-e interaction                    (au) =          61.142382996983
  Standard error                        +/-           0.016521596381

  e-n interaction                    (au) =        -303.114232312021
  Standard error                        +/-           0.210718911643

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.847487039402
  Standard error                        +/-           0.024451494411

  Maximum distance from origin       (au) =           9.462746477743

  Particles affected per move       (%) :  99.8012


 Time taken in block    : : :       45.8970


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

 Acceptance ratio <level 1>        (%)  =  52.1475
 Acceptance ratio <levels 1-2>     (%)  =  49.9398
 Diffusion constant           (Bohr^2)  = 1.0859E-02
 Correlation time              (steps)  = 3.5038E+00 +- 5.1588E-02
 Efficiency               (au^-2 s^-1)  = 6.6514E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.446320648794
  Standard error                        +/-           0.003047568029

  Kinetic energy KEI (used in Total) (au) =         110.355530196683
  Standard error                        +/-           0.213650357511

  Kinetic energy TI                  (au) =         110.179121562436
  Standard error                        +/-           0.447408372675

  Kinetic energy FISQ                (au) =         110.002712928189
  Standard error                        +/-           0.871061352209

  Potential energy                   (au) =        -243.425833411170
  Standard error                        +/-           0.213549320031

  e-e interaction                    (au) =          61.145048080273
  Standard error                        +/-           0.016784989480

  e-n interaction                    (au) =        -304.570881491443
  Standard error                        +/-           0.218789597788

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.834461061127
  Standard error                        +/-           0.021338816429

  Maximum distance from origin       (au) =           8.235003829724

  Particles affected per move       (%) :  99.7736


 Time taken in block    : : :       46.7822


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

 Acceptance ratio <level 1>        (%)  =  52.1534
 Acceptance ratio <levels 1-2>     (%)  =  49.9522
 Diffusion constant           (Bohr^2)  = 1.0869E-02
 Correlation time              (steps)  = 3.3833E+00 +- 4.9294E-02
 Efficiency               (au^-2 s^-1)  = 6.8292E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.450022211712
  Standard error                        +/-           0.003074519440

  Kinetic energy KEI (used in Total) (au) =         107.525213665898
  Standard error                        +/-           0.192036366964

  Kinetic energy TI                  (au) =         108.335503456221
  Standard error                        +/-           0.226093523021

  Kinetic energy FISQ                (au) =         109.145793246545
  Standard error                        +/-           0.409567327326

  Potential energy                   (au) =        -240.599218443303
  Standard error                        +/-           0.192027357971

  e-e interaction                    (au) =          61.146801176438
  Standard error                        +/-           0.017357230237

  e-n interaction                    (au) =        -301.746019619740
  Standard error                        +/-           0.197172494834

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.887673563779
  Standard error                        +/-           0.030623797894

  Maximum distance from origin       (au) =          10.255880332897

  Particles affected per move       (%) :  99.7719


 Time taken in block    : : :       45.8560


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

 Acceptance ratio <level 1>        (%)  =  52.1654
 Acceptance ratio <levels 1-2>     (%)  =  49.9740
 Diffusion constant           (Bohr^2)  = 1.0895E-02
 Correlation time              (steps)  = 3.3682E+00 +- 4.9404E-02
 Efficiency               (au^-2 s^-1)  = 6.5802E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.449830972068
  Standard error                        +/-           0.003095960501

  Kinetic energy KEI (used in Total) (au) =         108.452986662983
  Standard error                        +/-           0.189618010989

  Kinetic energy TI                  (au) =         109.198079377829
  Standard error                        +/-           0.311786619317

  Kinetic energy FISQ                (au) =         109.943172092676
  Standard error                        +/-           0.591526926681

  Potential energy                   (au) =        -241.526800200745
  Standard error                        +/-           0.189541933066

  e-e interaction                    (au) =          61.198237703787
  Standard error                        +/-           0.017238351451

  e-n interaction                    (au) =        -302.725037904531
  Standard error                        +/-           0.194862747064

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.942442510998
  Standard error                        +/-           0.065262406344

  Maximum distance from origin       (au) =           9.424860799839

  Particles affected per move       (%) :  99.7940


 Time taken in block    : : :       46.4570


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

 Acceptance ratio <level 1>        (%)  =  52.1556
 Acceptance ratio <levels 1-2>     (%)  =  49.9528
 Diffusion constant           (Bohr^2)  = 1.0889E-02
 Correlation time              (steps)  = 3.1398E+00 +- 4.6231E-02
 Efficiency               (au^-2 s^-1)  = 3.0495E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.453363174701
  Standard error                        +/-           0.004693415433

  Kinetic energy KEI (used in Total) (au) =         108.734899463212
  Standard error                        +/-           0.237619253937

  Kinetic energy TI                  (au) =         109.308323434781
  Standard error                        +/-           0.420882568849

  Kinetic energy FISQ                (au) =         109.881747406351
  Standard error                        +/-           0.810721479234

  Potential energy                   (au) =        -241.812245203607
  Standard error                        +/-           0.237566237292

  e-e interaction                    (au) =          61.211549976100
  Standard error                        +/-           0.016841773484

  e-n interaction                    (au) =        -303.023795179706
  Standard error                        +/-           0.242151661919

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           4.369651276504
  Standard error                        +/-           2.512646556985

  Maximum distance from origin       (au) =           8.612382523244

  Particles affected per move       (%) :  99.8095


 Time taken in block    : : :       47.8047

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.447562344410 +/- 0.001039713448      No correction
 -109.447562344410 +/- 0.001903543666      Correlation time method
 -109.447562344409 +/- 0.001996222872      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 2.160810624220 +- 0.246816837882

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


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

 =================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 12
 =================================================

 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 113 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 1667
 Total number of configurations                        : 20004

 Stored VMC result suggests minimum energy of -115.123408129960 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               113
 No. of configurations (C)      :             20004
 ---------------------------------------------------
 Configuration storage          :           546 KiB
 Vectors of size C              :           338 KiB
 Matrices of size P^2           :           609 KiB
 ---------------------------------------------------
 Total memory required per node :          1.45 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.8530417E-01*    -4.06250452E-08    -3.83476525E-07    -8.89853455E-07
    -1.95843953E-06    -3.96018842E-06    -7.37723979E-06    -1.27912824E-05
    -2.08581748E-05     8.2177194E-01*     8.68699694E-07     1.22111614E-06
    -9.45863814E-08    -2.11261423E-06    -6.12410825E-06    -1.30523043E-05
    -2.40541573E-05    -4.04915513E-05    -6.38859267E-05 Bm  3.5584465E+00*
    -6.40191321E-08    -2.96794701E-08    -1.80613669E-08    -7.32298909E-09
    -2.75524847E-09 BP  4.3085865E+00*    -2.16189340E-09    -1.26205566E-09
    -8.48380872E-09    -3.01275435E-09    -5.23990092E-09    -2.23534015E-09
 BA  1.1000000E-08*     1.1000000E-08* Ju  4.4848598E+00*     3.79484841E-03
     1.30697629E-03    -2.28341411E-03     2.08752892E-03    -7.39200917E-04
     8.77521032E-05     9.18219143E-06    -1.97976320E-06     6.68687398E-03
     1.06616870E-03    -2.07330122E-03     2.05327608E-03    -7.79530971E-04
     1.02847291E-04     1.15887913E-05    -2.69256106E-06 JX  4.8854464E+00*
    -1.81265554E-02     2.14339262E-03    -2.86316241E-03     6.41543956E-03
    -3.45853460E-03     3.36588390E-04     1.37275933E-04    -2.57287814E-05
 Jf  2.9241780E+00*    -1.78991925E-04    -1.39454299E-03    -1.68745490E-04
     1.94499916E-03    -9.09325751E-04     4.17220051E-04     1.83737580E-03
    -1.30631353E-03    -1.67619084E-04    -6.86168145E-04     2.03719662E-03
    -4.58864969E-04    -2.58338428E-03     4.85058725E-04     2.40461992E-03
    -2.03759779E-04    -6.93381023E-05     4.54012161E-04    -5.18703401E-04
    -2.34087501E-04     2.27151748E-03    -7.64373780E-04     6.99165497E-05
     3.89563209E-04    -1.41053380E-04     7.33799836E-05    -6.98743570E-05
    -4.20049610E-03     1.74304398E-03     4.43068622E-03    -1.42288947E-03
     1.69481090E-04     5.16476347E-03     1.24204587E-03    -1.21448770E-03
    -7.83591739E-04     2.80726653E-03    -3.65232658E-04    -1.61458509E-03
     7.05873402E-04    -6.63624558E-04     3.30518128E-04    -7.75916298E-05
     1.98595500E-03    -2.17691627E-03     5.03034482E-04     3.31653355E-03
    -1.02456008E-03     2.15970385E-05     6.34779912E-04    -1.59095526E-04
     5.54223112E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.430347394515
                       Error (a.u.) : 1.006299837982151E-002
                    Variance (a.u.) : 2.02568378359138

 Computing derivatives.
  [CPU time: 1m elapsed, 20s remaining]
 Done. [total CPU time: 1m20s]

 Performing matrix algebra.
  Found 17 parameters with negligible derivatives.
  Found 17 singularities inverting S (stage 1).
  Found 17 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 13s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  9.02778195E-01    -4.06250452E-08    -3.68775175E-07    -8.39175571E-07
    -1.81115640E-06    -3.59147697E-06    -6.56088739E-06    -1.11556330E-05
    -1.78388922E-05     8.12656617E-01     1.06080683E-06     1.47514686E-06
    -9.67201763E-08    -2.18450430E-06    -6.40353513E-06    -1.38009303E-05
    -2.57190873E-05    -4.37798285E-05    -6.98488199E-05 Bm  3.53454093E+00
    -7.80386290E-08    -3.65945789E-08    -2.23129104E-08    -9.28132863E-09
    -3.19585046E-09 BP  4.52423285E+00    -2.20040701E-09    -1.10536125E-09
    -8.31323941E-09    -3.08825347E-09    -4.94355282E-09    -2.06895259E-09
 BA  1.10000000E-08     1.10000000E-08 Ju  4.48485976E+00     3.79484847E-03
     1.30697633E-03    -2.28341410E-03     2.08752893E-03    -7.39200915E-04
     8.77521041E-05     9.18219177E-06    -1.97976308E-06     6.68687401E-03
     1.06616874E-03    -2.07330121E-03     2.05327608E-03    -7.79530967E-04
     1.02847293E-04     1.15887922E-05    -2.69256073E-06 JX  4.88544638E+00
    -1.81265553E-02     2.14339263E-03    -2.86316242E-03     6.41543955E-03
    -3.45853459E-03     3.36588391E-04     1.37275934E-04    -2.57287813E-05
 Jf  2.92417797E+00    -1.78991938E-04    -1.39454301E-03    -1.68745500E-04
     1.94499911E-03    -9.09325762E-04     4.17220046E-04     1.83737578E-03
    -1.30631359E-03    -1.67619135E-04    -6.86168167E-04     2.03719661E-03
    -4.58864982E-04    -2.58338428E-03     4.85058725E-04     2.40461991E-03
    -2.03759779E-04    -6.93381004E-05     4.54012118E-04    -5.18703408E-04
    -2.34087524E-04     2.27151747E-03    -7.64373781E-04     6.99165495E-05
     3.89563208E-04    -1.41053380E-04     7.33799846E-05    -6.98743663E-05
    -4.20049611E-03     1.74304397E-03     4.43068617E-03    -1.42288949E-03
     1.69481074E-04     5.16476346E-03     1.24204582E-03    -1.21448775E-03
    -7.83591759E-04     2.80726652E-03    -3.65232670E-04    -1.61458509E-03
     7.05873400E-04    -6.63624572E-04     3.30518124E-04    -7.75916332E-05
     1.98595496E-03    -2.17691627E-03     5.03034456E-04     3.31653354E-03
    -1.02456008E-03     2.15970375E-05     6.34779906E-04    -1.59095528E-04
     5.54223099E-05

                      Energy (a.u.) : -109.430348108968
                       Error (a.u.) : 1.006280286072135E-002
                    Variance (a.u.) : 2.02560506828049

 Writing parameters to correlation.out.12.

 Criterion for convergence satisfied.


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

 ==========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 13
 ==========================================================


 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:  1.0727E-01
 Done. [total CPU time: 4s]

 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>        (%)  =  52.0355
 Acceptance ratio <levels 1-2>     (%)  =  49.8301
 Diffusion constant           (Bohr^2)  = 1.0901E-02
 Correlation time              (steps)  = 3.2807E+00 +- 4.7429E-02
 Efficiency               (au^-2 s^-1)  = 6.9267E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.446527042478
  Standard error                        +/-           0.003080235199

  Kinetic energy KEI (used in Total) (au) =         110.007442950583
  Standard error                        +/-           0.215880033811

  Kinetic energy TI                  (au) =         109.554105513400
  Standard error                        +/-           0.160237913960

  Kinetic energy FISQ                (au) =         109.100768076217
  Standard error                        +/-           0.237145093826

  Potential energy                   (au) =        -243.077952558755
  Standard error                        +/-           0.215787047331

  e-e interaction                    (au) =          61.117462763449
  Standard error                        +/-           0.016442848129

  e-n interaction                    (au) =        -304.195415322205
  Standard error                        +/-           0.220897089060

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.910114781227
  Standard error                        +/-           0.032992217942

  Maximum distance from origin       (au) =           9.821291739938

  Particles affected per move       (%) :  99.8502


 Time taken in block    : : :       46.0781


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

 Acceptance ratio <level 1>        (%)  =  52.0279
 Acceptance ratio <levels 1-2>     (%)  =  49.8205
 Diffusion constant           (Bohr^2)  = 1.0947E-02
 Correlation time              (steps)  = 3.3305E+00 +- 4.8406E-02
 Efficiency               (au^-2 s^-1)  = 6.7294E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.451631547300
  Standard error                        +/-           0.003091807633

  Kinetic energy KEI (used in Total) (au) =         111.043563049248
  Standard error                        +/-           0.207182455262

  Kinetic energy TI                  (au) =         110.124237185142
  Standard error                        +/-           0.176577480792

  Kinetic energy FISQ                (au) =         109.204911321036
  Standard error                        +/-           0.285248831193

  Potential energy                   (au) =        -244.119177162243
  Standard error                        +/-           0.207148939533

  e-e interaction                    (au) =          61.144666110198
  Standard error                        +/-           0.016703964301

  e-n interaction                    (au) =        -305.263843272441
  Standard error                        +/-           0.212390582947

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.892313407342
  Standard error                        +/-           0.039466105815

  Maximum distance from origin       (au) =           8.863499895536

  Particles affected per move       (%) :  99.8671


 Time taken in block    : : :       47.1587


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

 Acceptance ratio <level 1>        (%)  =  52.0542
 Acceptance ratio <levels 1-2>     (%)  =  49.8525
 Diffusion constant           (Bohr^2)  = 1.0913E-02
 Correlation time              (steps)  = 3.3351E+00 +- 4.8463E-02
 Efficiency               (au^-2 s^-1)  = 6.8170E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.448892183166
  Standard error                        +/-           0.003097447004

  Kinetic energy KEI (used in Total) (au) =         109.535488077184
  Standard error                        +/-           0.193654839175

  Kinetic energy TI                  (au) =         109.541894080468
  Standard error                        +/-           0.172942888678

  Kinetic energy FISQ                (au) =         109.548300083754
  Standard error                        +/-           0.287499216178

  Potential energy                   (au) =        -242.608362826042
  Standard error                        +/-           0.193621205690

  e-e interaction                    (au) =          61.159514184449
  Standard error                        +/-           0.016355779926

  e-n interaction                    (au) =        -303.767877010493
  Standard error                        +/-           0.198765694341

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.909228185231
  Standard error                        +/-           0.032904915751

  Maximum distance from origin       (au) =           9.921242481429

  Particles affected per move       (%) :  99.8697


 Time taken in block    : : :       46.0762


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

 Acceptance ratio <level 1>        (%)  =  52.0605
 Acceptance ratio <levels 1-2>     (%)  =  49.8609
 Diffusion constant           (Bohr^2)  = 1.0878E-02
 Correlation time              (steps)  = 3.3475E+00 +- 4.8613E-02
 Efficiency               (au^-2 s^-1)  = 6.4757E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.452447852064
  Standard error                        +/-           0.003071572679

  Kinetic energy KEI (used in Total) (au) =         110.205670060921
  Standard error                        +/-           0.220448623949

  Kinetic energy TI                  (au) =         109.656884845615
  Standard error                        +/-           0.155772207338

  Kinetic energy FISQ                (au) =         109.108099630310
  Standard error                        +/-           0.219703486995

  Potential energy                   (au) =        -243.282100478679
  Standard error                        +/-           0.220339059983

  e-e interaction                    (au) =          61.173607569041
  Standard error                        +/-           0.016837409588

  e-n interaction                    (au) =        -304.455708047720
  Standard error                        +/-           0.225113999416

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.933339864794
  Standard error                        +/-           0.055401252475

  Maximum distance from origin       (au) =           8.507507155767

  Particles affected per move       (%) :  99.8679


 Time taken in block    : : :       47.7227


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

 Acceptance ratio <level 1>        (%)  =  52.0420
 Acceptance ratio <levels 1-2>     (%)  =  49.8315
 Diffusion constant           (Bohr^2)  = 1.0904E-02
 Correlation time              (steps)  = 3.3385E+00 +- 4.8359E-02
 Efficiency               (au^-2 s^-1)  = 6.8169E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.448882983667
  Standard error                        +/-           0.003087923057

  Kinetic energy KEI (used in Total) (au) =         107.883988965826
  Standard error                        +/-           0.192872400435

  Kinetic energy TI                  (au) =         108.606462805612
  Standard error                        +/-           0.192149167905

  Kinetic energy FISQ                (au) =         109.328936645398
  Standard error                        +/-           0.332580618001

  Potential energy                   (au) =        -240.956854515187
  Standard error                        +/-           0.192827431083

  e-e interaction                    (au) =          61.145750199072
  Standard error                        +/-           0.016766583395

  e-n interaction                    (au) =        -302.102604714259
  Standard error                        +/-           0.198498802895

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.912246260875
  Standard error                        +/-           0.063879074615

  Maximum distance from origin       (au) =           8.819023041000

  Particles affected per move       (%) :  99.8716


 Time taken in block    : : :       45.9580


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

 Acceptance ratio <level 1>        (%)  =  52.0332
 Acceptance ratio <levels 1-2>     (%)  =  49.8208
 Diffusion constant           (Bohr^2)  = 1.0930E-02
 Correlation time              (steps)  = 3.3547E+00 +- 5.0377E-02
 Efficiency               (au^-2 s^-1)  = 6.0301E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.445290100719
  Standard error                        +/-           0.003293565307

  Kinetic energy KEI (used in Total) (au) =         109.677548172427
  Standard error                        +/-           0.197004704315

  Kinetic energy TI                  (au) =         109.362764470703
  Standard error                        +/-           0.133113845563

  Kinetic energy FISQ                (au) =         109.047980768979
  Standard error                        +/-           0.181385818588

  Potential energy                   (au) =        -242.746820838839
  Standard error                        +/-           0.196989837925

  e-e interaction                    (au) =          61.160528504807
  Standard error                        +/-           0.016616941748

  e-n interaction                    (au) =        -303.907349343646
  Standard error                        +/-           0.201803339764

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.148684946257
  Standard error                        +/-           0.270879531267

  Maximum distance from origin       (au) =          10.143790310839

  Particles affected per move       (%) :  99.8664


 Time taken in block    : : :       46.0132


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

 Acceptance ratio <level 1>        (%)  =  52.0425
 Acceptance ratio <levels 1-2>     (%)  =  49.8388
 Diffusion constant           (Bohr^2)  = 1.0898E-02
 Correlation time              (steps)  = 3.3188E+00 +- 4.8286E-02
 Efficiency               (au^-2 s^-1)  = 6.8741E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.446338253793
  Standard error                        +/-           0.003094245905

  Kinetic energy KEI (used in Total) (au) =         110.548024011447
  Standard error                        +/-           0.213846009824

  Kinetic energy TI                  (au) =         109.838765149240
  Standard error                        +/-           0.137846496815

  Kinetic energy FISQ                (au) =         109.129506287032
  Standard error                        +/-           0.174898853122

  Potential energy                   (au) =        -243.618344830934
  Standard error                        +/-           0.213729339861

  e-e interaction                    (au) =          61.237692119019
  Standard error                        +/-           0.016598066899

  e-n interaction                    (au) =        -304.856036949953
  Standard error                        +/-           0.218105389370

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.906079034796
  Standard error                        +/-           0.030483992955

  Maximum distance from origin       (au) =           8.316438121575

  Particles affected per move       (%) :  99.8515


 Time taken in block    : : :       45.9941


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

 Acceptance ratio <level 1>        (%)  =  52.0406
 Acceptance ratio <levels 1-2>     (%)  =  49.8317
 Diffusion constant           (Bohr^2)  = 1.0917E-02
 Correlation time              (steps)  = 3.4523E+00 +- 5.1327E-02
 Efficiency               (au^-2 s^-1)  = 6.8172E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.445007898507
  Standard error                        +/-           0.003023008558

  Kinetic energy KEI (used in Total) (au) =         110.121235314540
  Standard error                        +/-           0.196498733312

  Kinetic energy TI                  (au) =         109.598837388833
  Standard error                        +/-           0.137633526914

  Kinetic energy FISQ                (au) =         109.076439463126
  Standard error                        +/-           0.193235722155

  Potential energy                   (au) =        -243.190225778740
  Standard error                        +/-           0.196433872851

  e-e interaction                    (au) =          61.168805282224
  Standard error                        +/-           0.016842005997

  e-n interaction                    (au) =        -304.359031060965
  Standard error                        +/-           0.200906688801

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.850592069612
  Standard error                        +/-           0.029339144627

  Maximum distance from origin       (au) =           8.676482631369

  Particles affected per move       (%) :  99.8464


 Time taken in block    : : :       45.9219


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

 Acceptance ratio <level 1>        (%)  =  52.0232
 Acceptance ratio <levels 1-2>     (%)  =  49.8258
 Diffusion constant           (Bohr^2)  = 1.0967E-02
 Correlation time              (steps)  = 3.2656E+00 +- 4.7059E-02
 Efficiency               (au^-2 s^-1)  = 6.8895E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.440136765110
  Standard error                        +/-           0.003122993112

  Kinetic energy KEI (used in Total) (au) =         108.149109272816
  Standard error                        +/-           0.192921303778

  Kinetic energy TI                  (au) =         108.650770397080
  Standard error                        +/-           0.164767933848

  Kinetic energy FISQ                (au) =         109.152431521343
  Standard error                        +/-           0.266950991797

  Potential energy                   (au) =        -241.213228603621
  Standard error                        +/-           0.192842900079

  e-e interaction                    (au) =          61.140753701381
  Standard error                        +/-           0.016311441395

  e-n interaction                    (au) =        -302.353982305002
  Standard error                        +/-           0.197753585300

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.935593068691
  Standard error                        +/-           0.047297449265

  Maximum distance from origin       (au) =           8.699365707921

  Particles affected per move       (%) :  99.8751


 Time taken in block    : : :       45.9268


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

 Acceptance ratio <level 1>        (%)  =  52.0368
 Acceptance ratio <levels 1-2>     (%)  =  49.8203
 Diffusion constant           (Bohr^2)  = 1.0914E-02
 Correlation time              (steps)  = 3.3963E+00 +- 4.9818E-02
 Efficiency               (au^-2 s^-1)  = 6.5217E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.439868918244
  Standard error                        +/-           0.003081626599

  Kinetic energy KEI (used in Total) (au) =         109.479952339213
  Standard error                        +/-           0.198582791301

  Kinetic energy TI                  (au) =         109.364781181588
  Standard error                        +/-           0.166577909923

  Kinetic energy FISQ                (au) =         109.249610023964
  Standard error                        +/-           0.269213902500

  Potential energy                   (au) =        -242.543803823151
  Standard error                        +/-           0.198561536278

  e-e interaction                    (au) =          61.206883104826
  Standard error                        +/-           0.016997423958

  e-n interaction                    (au) =        -303.750686927976
  Standard error                        +/-           0.203819936694

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.891099622055
  Standard error                        +/-           0.041264162160

  Maximum distance from origin       (au) =           8.245011509288

  Particles affected per move       (%) :  99.8825


 Time taken in block    : : :       47.7480

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.446502354505 +/- 0.000981944605      No correction
 -109.446502354505 +/- 0.001795104651      Correlation time method
 -109.446502354503 +/- 0.001831353378      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.928929124088 +- 0.025562018527

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


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

 =================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 13
 =================================================

 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 113 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 1667
 Total number of configurations                        : 20004

 Stored VMC result suggests minimum energy of -114.973781993256 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               113
 No. of configurations (C)      :             20004
 ---------------------------------------------------
 Configuration storage          :           546 KiB
 Vectors of size C              :           338 KiB
 Matrices of size P^2           :           609 KiB
 ---------------------------------------------------
 Total memory required per node :          1.45 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  9.0277820E-01*    -4.06250452E-08    -3.68775175E-07    -8.39175571E-07
    -1.81115640E-06    -3.59147697E-06    -6.56088739E-06    -1.11556330E-05
    -1.78388922E-05     8.1265662E-01*     1.06080683E-06     1.47514686E-06
    -9.67201763E-08    -2.18450430E-06    -6.40353513E-06    -1.38009303E-05
    -2.57190873E-05    -4.37798285E-05    -6.98488199E-05 Bm  3.5345409E+00*
    -7.80386290E-08    -3.65945789E-08    -2.23129104E-08    -9.28132863E-09
    -3.19585046E-09 BP  4.5242328E+00*    -2.20040701E-09    -1.10536125E-09
    -8.31323941E-09    -3.08825347E-09    -4.94355282E-09    -2.06895259E-09
 BA  1.1000000E-08*     1.1000000E-08* Ju  4.4848598E+00*     3.79484847E-03
     1.30697633E-03    -2.28341410E-03     2.08752893E-03    -7.39200915E-04
     8.77521041E-05     9.18219177E-06    -1.97976308E-06     6.68687401E-03
     1.06616874E-03    -2.07330121E-03     2.05327608E-03    -7.79530967E-04
     1.02847293E-04     1.15887922E-05    -2.69256073E-06 JX  4.8854464E+00*
    -1.81265553E-02     2.14339263E-03    -2.86316242E-03     6.41543955E-03
    -3.45853459E-03     3.36588391E-04     1.37275934E-04    -2.57287813E-05
 Jf  2.9241780E+00*    -1.78991938E-04    -1.39454301E-03    -1.68745500E-04
     1.94499911E-03    -9.09325762E-04     4.17220046E-04     1.83737578E-03
    -1.30631359E-03    -1.67619135E-04    -6.86168167E-04     2.03719661E-03
    -4.58864982E-04    -2.58338428E-03     4.85058725E-04     2.40461991E-03
    -2.03759779E-04    -6.93381004E-05     4.54012118E-04    -5.18703408E-04
    -2.34087524E-04     2.27151747E-03    -7.64373781E-04     6.99165495E-05
     3.89563208E-04    -1.41053380E-04     7.33799846E-05    -6.98743663E-05
    -4.20049611E-03     1.74304397E-03     4.43068617E-03    -1.42288949E-03
     1.69481074E-04     5.16476346E-03     1.24204582E-03    -1.21448775E-03
    -7.83591759E-04     2.80726652E-03    -3.65232670E-04    -1.61458509E-03
     7.05873400E-04    -6.63624572E-04     3.30518124E-04    -7.75916332E-05
     1.98595496E-03    -2.17691627E-03     5.03034456E-04     3.31653354E-03
    -1.02456008E-03     2.15970375E-05     6.34779906E-04    -1.59095528E-04
     5.54223099E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.428897097447
                       Error (a.u.) : 9.801084217390765E-003
                    Variance (a.u.) : 1.92160928173507

 Computing derivatives.
  [CPU time: 1m elapsed, 21s remaining]
 Done. [total CPU time: 1m21s]

 Performing matrix algebra.
  Found 17 parameters with negligible derivatives.
  Found 17 singularities inverting S (stage 1).
  Found 17 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 12s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  9.00835949E-01    -4.06250452E-08    -3.70367084E-07    -8.44615194E-07
    -1.82682676E-06    -3.63036129E-06    -6.64621976E-06    -1.13250906E-05
    -1.81489164E-05     8.11234959E-01     1.29245222E-06     1.65733003E-06
    -9.70594700E-08    -2.19600921E-06    -6.44854104E-06    -1.39222828E-05
    -2.59907050E-05    -4.43197173E-05    -7.08341061E-05 Bm  3.57196377E+00
    -8.73205005E-08    -3.98981718E-08    -2.49938163E-08    -1.01808030E-08
    -3.70395592E-09 BP  4.67581920E+00    -2.03570832E-09    -1.02676019E-09
    -8.36860082E-09    -3.07050997E-09    -5.07216510E-09    -1.98950939E-09
 BA  1.10000000E-08     1.10000000E-08 Ju  4.48485976E+00     3.79484836E-03
     1.30697631E-03    -2.28341407E-03     2.08752896E-03    -7.39200900E-04
     8.77521099E-05     9.18219377E-06    -1.97976242E-06     6.68687395E-03
     1.06616874E-03    -2.07330119E-03     2.05327610E-03    -7.79530960E-04
     1.02847296E-04     1.15887934E-05    -2.69256027E-06 JX  4.88544640E+00
    -1.81265554E-02     2.14339292E-03    -2.86316226E-03     6.41543960E-03
    -3.45853458E-03     3.36588396E-04     1.37275935E-04    -2.57287808E-05
 Jf  2.92417796E+00    -1.78991912E-04    -1.39454299E-03    -1.68745495E-04
     1.94499913E-03    -9.09325770E-04     4.17220014E-04     1.83737580E-03
    -1.30631357E-03    -1.67619090E-04    -6.86168149E-04     2.03719661E-03
    -4.58864977E-04    -2.58338429E-03     4.85058722E-04     2.40461989E-03
    -2.03759789E-04    -6.93381172E-05     4.54012140E-04    -5.18703406E-04
    -2.34087533E-04     2.27151746E-03    -7.64373783E-04     6.99165472E-05
     3.89563196E-04    -1.41053384E-04     7.33799780E-05    -6.98743459E-05
    -4.20049610E-03     1.74304397E-03     4.43068616E-03    -1.42288950E-03
     1.69481033E-04     5.16476347E-03     1.24204580E-03    -1.21448774E-03
    -7.83591744E-04     2.80726653E-03    -3.65232665E-04    -1.61458510E-03
     7.05873399E-04    -6.63624592E-04     3.30518114E-04    -7.75916493E-05
     1.98595497E-03    -2.17691627E-03     5.03034441E-04     3.31653353E-03
    -1.02456008E-03     2.15970360E-05     6.34779894E-04    -1.59095533E-04
     5.54223032E-05

                      Energy (a.u.) : -109.428902613691
                       Error (a.u.) : 9.801000491091394E-003
                    Variance (a.u.) : 1.92157645096998

 Writing parameters to correlation.out.13.

 Criterion for convergence satisfied.


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

 ==========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 14
 ==========================================================


 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:  1.0615E-01
 Done. [total CPU time: 3s]

 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>        (%)  =  52.1531
 Acceptance ratio <levels 1-2>     (%)  =  49.9443
 Diffusion constant           (Bohr^2)  = 1.0796E-02
 Correlation time              (steps)  = 3.4772E+00 +- 5.2023E-02
 Efficiency               (au^-2 s^-1)  = 6.7560E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.440563667710
  Standard error                        +/-           0.003020970290

  Kinetic energy KEI (used in Total) (au) =         108.371128726823
  Standard error                        +/-           0.212108478848

  Kinetic energy TI                  (au) =         108.817227528649
  Standard error                        +/-           0.149432683716

  Kinetic energy FISQ                (au) =         109.263326330476
  Standard error                        +/-           0.208425566035

  Potential energy                   (au) =        -241.435674960227
  Standard error                        +/-           0.212062534565

  e-e interaction                    (au) =          61.179500797712
  Standard error                        +/-           0.017369619876

  e-n interaction                    (au) =        -302.615175757940
  Standard error                        +/-           0.217086587558

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.853846508615
  Standard error                        +/-           0.025544466732

  Maximum distance from origin       (au) =          11.631195088356

  Particles affected per move       (%) :  99.8861


 Time taken in block    : : :       45.9253


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

 Acceptance ratio <level 1>        (%)  =  52.1413
 Acceptance ratio <levels 1-2>     (%)  =  49.9382
 Diffusion constant           (Bohr^2)  = 1.0850E-02
 Correlation time              (steps)  = 3.4750E+00 +- 5.1223E-02
 Efficiency               (au^-2 s^-1)  = 6.7997E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.445253311506
  Standard error                        +/-           0.003050391211

  Kinetic energy KEI (used in Total) (au) =         111.578221492070
  Standard error                        +/-           0.229380817190

  Kinetic energy TI                  (au) =         110.377058478030
  Standard error                        +/-           0.146296542758

  Kinetic energy FISQ                (au) =         109.175895463990
  Standard error                        +/-           0.182007041609

  Potential energy                   (au) =        -244.647457369270
  Standard error                        +/-           0.229327081621

  e-e interaction                    (au) =          61.259186077676
  Standard error                        +/-           0.016744183020

  e-n interaction                    (au) =        -305.906643446947
  Standard error                        +/-           0.234073133652

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.839389397006
  Standard error                        +/-           0.020140159023

  Maximum distance from origin       (au) =           8.527162074841

  Particles affected per move       (%) :  99.9107


 Time taken in block    : : :       46.0171


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

 Acceptance ratio <level 1>        (%)  =  52.1760
 Acceptance ratio <levels 1-2>     (%)  =  49.9734
 Diffusion constant           (Bohr^2)  = 1.0827E-02
 Correlation time              (steps)  = 3.5307E+00 +- 5.2734E-02
 Efficiency               (au^-2 s^-1)  = 6.4914E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.438950763956
  Standard error                        +/-           0.003042731939

  Kinetic energy KEI (used in Total) (au) =         108.656897922582
  Standard error                        +/-           0.191021635939

  Kinetic energy TI                  (au) =         108.931887201217
  Standard error                        +/-           0.154147982561

  Kinetic energy FISQ                (au) =         109.206876479852
  Standard error                        +/-           0.240897731439

  Potential energy                   (au) =        -241.719831252231
  Standard error                        +/-           0.190885627283

  e-e interaction                    (au) =          61.143864724266
  Standard error                        +/-           0.016541833791

  e-n interaction                    (au) =        -302.863695976496
  Standard error                        +/-           0.195842286060

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.851582821935
  Standard error                        +/-           0.024621403345

  Maximum distance from origin       (au) =           7.208632040595

  Particles affected per move       (%) :  99.8937


 Time taken in block    : : :       47.1299


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

 Acceptance ratio <level 1>        (%)  =  52.2179
 Acceptance ratio <levels 1-2>     (%)  =  50.0274
 Diffusion constant           (Bohr^2)  = 1.0854E-02
 Correlation time              (steps)  = 3.2686E+00 +- 4.7563E-02
 Efficiency               (au^-2 s^-1)  = 6.5577E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.456403782012
  Standard error                        +/-           0.003125818441

  Kinetic energy KEI (used in Total) (au) =         107.921648547403
  Standard error                        +/-           0.192580597311

  Kinetic energy TI                  (au) =         110.892006957668
  Standard error                        +/-           2.382649611432

  Kinetic energy FISQ                (au) =         113.862365367935
  Standard error                        +/-           4.761651625075

  Potential energy                   (au) =        -241.002034895109
  Standard error                        +/-           0.192542352692

  e-e interaction                    (au) =          61.070732851648
  Standard error                        +/-           0.016608981793

  e-n interaction                    (au) =        -302.072767746756
  Standard error                        +/-           0.198063291216

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.966029219267
  Standard error                        +/-           0.088546748697

  Maximum distance from origin       (au) =           9.313959328426

  Particles affected per move       (%) :  99.9016


 Time taken in block    : : :       47.4604


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

 Acceptance ratio <level 1>        (%)  =  52.1605
 Acceptance ratio <levels 1-2>     (%)  =  49.9525
 Diffusion constant           (Bohr^2)  = 1.0830E-02
 Correlation time              (steps)  = 3.3232E+00 +- 4.8180E-02
 Efficiency               (au^-2 s^-1)  = 6.1845E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.442702767952
  Standard error                        +/-           0.003111890379

  Kinetic energy KEI (used in Total) (au) =         110.113392790791
  Standard error                        +/-           0.210946139553

  Kinetic energy TI                  (au) =         109.870884819331
  Standard error                        +/-           0.234995682915

  Kinetic energy FISQ                (au) =         109.628376847871
  Standard error                        +/-           0.419074429867

  Potential energy                   (au) =        -243.180078124437
  Standard error                        +/-           0.210860821950

  e-e interaction                    (au) =          61.159303079183
  Standard error                        +/-           0.016668425115

  e-n interaction                    (au) =        -304.339381203620
  Standard error                        +/-           0.215395702398

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.914280115198
  Standard error                        +/-           0.044392123616

  Maximum distance from origin       (au) =           9.298309680034

  Particles affected per move       (%) :  99.9070


 Time taken in block    : : :       50.8364


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

 Acceptance ratio <level 1>        (%)  =  52.2044
 Acceptance ratio <levels 1-2>     (%)  =  49.9964
 Diffusion constant           (Bohr^2)  = 1.0863E-02
 Correlation time              (steps)  = 3.3400E+00 +- 4.9160E-02
 Efficiency               (au^-2 s^-1)  = 6.5609E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.444424634776
  Standard error                        +/-           0.003128947893

  Kinetic energy KEI (used in Total) (au) =         109.287704451256
  Standard error                        +/-           0.216087966083

  Kinetic energy TI                  (au) =         109.658233977441
  Standard error                        +/-           0.552363172029

  Kinetic energy FISQ                (au) =         110.028763503625
  Standard error                        +/-           1.084093541372

  Potential energy                   (au) =        -242.356111651727
  Standard error                        +/-           0.215964567289

  e-e interaction                    (au) =          61.152085341473
  Standard error                        +/-           0.016804765529

  e-n interaction                    (au) =        -303.508196993200
  Standard error                        +/-           0.220471571067

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.979646963981
  Standard error                        +/-           0.084882277137

  Maximum distance from origin       (au) =           8.186065119282

  Particles affected per move       (%) :  99.8807


 Time taken in block    : : :       46.1050


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

 Acceptance ratio <level 1>        (%)  =  52.1679
 Acceptance ratio <levels 1-2>     (%)  =  49.9741
 Diffusion constant           (Bohr^2)  = 1.0830E-02
 Correlation time              (steps)  = 3.4966E+00 +- 5.2097E-02
 Efficiency               (au^-2 s^-1)  = 6.6030E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.451647589629
  Standard error                        +/-           0.003021758327

  Kinetic energy KEI (used in Total) (au) =         109.520670536760
  Standard error                        +/-           0.203424150616

  Kinetic energy TI                  (au) =         109.277009821930
  Standard error                        +/-           0.143053483857

  Kinetic energy FISQ                (au) =         109.033349107100
  Standard error                        +/-           0.200486719889

  Potential energy                   (au) =        -242.596300692082
  Standard error                        +/-           0.203330974005

  e-e interaction                    (au) =          61.111070970654
  Standard error                        +/-           0.016551458434

  e-n interaction                    (au) =        -303.707371662736
  Standard error                        +/-           0.208114126404

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.842332828460
  Standard error                        +/-           0.020791446713

  Maximum distance from origin       (au) =           8.925599040074

  Particles affected per move       (%) :  99.8899


 Time taken in block    : : :       47.0210


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

 Acceptance ratio <level 1>        (%)  =  52.1782
 Acceptance ratio <levels 1-2>     (%)  =  49.9782
 Diffusion constant           (Bohr^2)  = 1.0854E-02
 Correlation time              (steps)  = 3.4375E+00 +- 5.0614E-02
 Efficiency               (au^-2 s^-1)  = 6.6070E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.451766324661
  Standard error                        +/-           0.003123278765

  Kinetic energy KEI (used in Total) (au) =         108.367573483577
  Standard error                        +/-           0.200643636049

  Kinetic energy TI                  (au) =         108.766051303888
  Standard error                        +/-           0.143522103305

  Kinetic energy FISQ                (au) =         109.164529124199
  Standard error                        +/-           0.206936858029

  Potential energy                   (au) =        -241.443322373932
  Standard error                        +/-           0.200590944293

  e-e interaction                    (au) =          61.068799462282
  Standard error                        +/-           0.016657432562

  e-n interaction                    (au) =        -302.512121836214
  Standard error                        +/-           0.205879194180

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.913719101714
  Standard error                        +/-           0.032639992387

  Maximum distance from origin       (au) =          10.858710977215

  Particles affected per move       (%) :  99.8894


 Time taken in block    : : :       46.0161


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

 Acceptance ratio <level 1>        (%)  =  52.1835
 Acceptance ratio <levels 1-2>     (%)  =  49.9775
 Diffusion constant           (Bohr^2)  = 1.0828E-02
 Correlation time              (steps)  = 3.1522E+00 +- 4.5028E-02
 Efficiency               (au^-2 s^-1)  = 6.6112E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.443286430376
  Standard error                        +/-           0.003186388510

  Kinetic energy KEI (used in Total) (au) =         107.740101179747
  Standard error                        +/-           0.205381536239

  Kinetic energy TI                  (au) =         109.511370974598
  Standard error                        +/-           0.884935780689

  Kinetic energy FISQ                (au) =         111.282640769449
  Standard error                        +/-           1.759090089231

  Potential energy                   (au) =        -240.807370175817
  Standard error                        +/-           0.205369072507

  e-e interaction                    (au) =          61.077946822417
  Standard error                        +/-           0.016928118653

  e-n interaction                    (au) =        -301.885316998234
  Standard error                        +/-           0.210628952080

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.038081520922
  Standard error                        +/-           0.104738552720

  Maximum distance from origin       (au) =           9.544373606965

  Particles affected per move       (%) :  99.8843


 Time taken in block    : : :       47.0889


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

 Acceptance ratio <level 1>        (%)  =  52.1676
 Acceptance ratio <levels 1-2>     (%)  =  49.9694
 Diffusion constant           (Bohr^2)  = 1.0826E-02
 Correlation time              (steps)  = 3.3757E+00 +- 4.9687E-02
 Efficiency               (au^-2 s^-1)  = 6.6069E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.443037743502
  Standard error                        +/-           0.003104667436

  Kinetic energy KEI (used in Total) (au) =         110.334780271219
  Standard error                        +/-           0.211693790862

  Kinetic energy TI                  (au) =         109.905364035111
  Standard error                        +/-           0.181389591722

  Kinetic energy FISQ                (au) =         109.475947799003
  Standard error                        +/-           0.295680736109

  Potential energy                   (au) =        -243.401800580415
  Standard error                        +/-           0.211606134826

  e-e interaction                    (au) =          61.173499995469
  Standard error                        +/-           0.016552707259

  e-n interaction                    (au) =        -304.575300575884
  Standard error                        +/-           0.216708389936

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.946394010367
  Standard error                        +/-           0.041331137200

  Maximum distance from origin       (au) =           8.516724213902

  Particles affected per move       (%) :  99.8996


 Time taken in block    : : :       46.0723

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.445803701608 +/- 0.000977819972      No correction
 -109.445803701608 +/- 0.001799738005      Correlation time method
 -109.445803701607 +/- 0.001865906701      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.914530248746 +- 0.021519184518

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


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

 =================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 14
 =================================================

 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 113 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 1667
 Total number of configurations                        : 20004

 Stored VMC result suggests minimum energy of -114.893893601303 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               113
 No. of configurations (C)      :             20004
 ---------------------------------------------------
 Configuration storage          :           546 KiB
 Vectors of size C              :           338 KiB
 Matrices of size P^2           :           609 KiB
 ---------------------------------------------------
 Total memory required per node :          1.45 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  9.0083595E-01*    -4.06250452E-08    -3.70367084E-07    -8.44615194E-07
    -1.82682676E-06    -3.63036129E-06    -6.64621976E-06    -1.13250906E-05
    -1.81489164E-05     8.1123496E-01*     1.29245222E-06     1.65733003E-06
    -9.70594700E-08    -2.19600921E-06    -6.44854104E-06    -1.39222828E-05
    -2.59907050E-05    -4.43197173E-05    -7.08341061E-05 Bm  3.5719638E+00*
    -8.73205005E-08    -3.98981718E-08    -2.49938163E-08    -1.01808030E-08
    -3.70395592E-09 BP  4.6758192E+00*    -2.03570832E-09    -1.02676019E-09
    -8.36860082E-09    -3.07050997E-09    -5.07216510E-09    -1.98950939E-09
 BA  1.1000000E-08*     1.1000000E-08* Ju  4.4848598E+00*     3.79484836E-03
     1.30697631E-03    -2.28341407E-03     2.08752896E-03    -7.39200900E-04
     8.77521099E-05     9.18219377E-06    -1.97976242E-06     6.68687395E-03
     1.06616874E-03    -2.07330119E-03     2.05327610E-03    -7.79530960E-04
     1.02847296E-04     1.15887934E-05    -2.69256027E-06 JX  4.8854464E+00*
    -1.81265554E-02     2.14339292E-03    -2.86316226E-03     6.41543960E-03
    -3.45853458E-03     3.36588396E-04     1.37275935E-04    -2.57287808E-05
 Jf  2.9241780E+00*    -1.78991912E-04    -1.39454299E-03    -1.68745495E-04
     1.94499913E-03    -9.09325770E-04     4.17220014E-04     1.83737580E-03
    -1.30631357E-03    -1.67619090E-04    -6.86168149E-04     2.03719661E-03
    -4.58864977E-04    -2.58338429E-03     4.85058722E-04     2.40461989E-03
    -2.03759789E-04    -6.93381172E-05     4.54012140E-04    -5.18703406E-04
    -2.34087533E-04     2.27151746E-03    -7.64373783E-04     6.99165472E-05
     3.89563196E-04    -1.41053384E-04     7.33799780E-05    -6.98743459E-05
    -4.20049610E-03     1.74304397E-03     4.43068616E-03    -1.42288950E-03
     1.69481033E-04     5.16476347E-03     1.24204580E-03    -1.21448774E-03
    -7.83591744E-04     2.80726653E-03    -3.65232665E-04    -1.61458510E-03
     7.05873399E-04    -6.63624592E-04     3.30518114E-04    -7.75916493E-05
     1.98595497E-03    -2.17691627E-03     5.03034441E-04     3.31653353E-03
    -1.02456008E-03     2.15970360E-05     6.34779894E-04    -1.59095533E-04
     5.54223032E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.446843337936
                       Error (a.u.) : 9.628152679594723E-003
                    Variance (a.u.) : 1.85439728572783

 Computing derivatives.
  [CPU time: 1m elapsed, 20s remaining]
 Done. [total CPU time: 1m20s]

 Performing matrix algebra.
  Found 17 parameters with negligible derivatives.
  Found 17 singularities inverting S (stage 1).
  Found 17 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 14s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  9.08760194E-01    -4.06250452E-08    -3.63936161E-07    -8.22712564E-07
    -1.76393679E-06    -3.47481681E-06    -6.30598855E-06    -1.06516424E-05
    -1.69208434E-05     8.16113100E-01     1.55486569E-06     1.95344840E-06
    -9.59026334E-08    -2.15686560E-06    -6.29573881E-06    -1.35111400E-05
    -2.50724002E-05    -4.24982593E-05    -6.75169610E-05 Bm  3.57724418E+00
    -1.08907451E-07    -4.63069785E-08    -2.98538961E-08    -1.27644507E-08
    -4.40652716E-09 BP  4.79026162E+00    -2.15560798E-09    -1.05017215E-09
    -9.31929559E-09    -3.24230845E-09    -5.42953473E-09    -2.10135285E-09
 BA  1.10000000E-08     1.10000000E-08 Ju  4.48485976E+00     3.79484833E-03
     1.30697632E-03    -2.28341404E-03     2.08752898E-03    -7.39200889E-04
     8.77521145E-05     9.18219541E-06    -1.97976188E-06     6.68687395E-03
     1.06616879E-03    -2.07330117E-03     2.05327611E-03    -7.79530957E-04
     1.02847297E-04     1.15887939E-05    -2.69256008E-06 JX  4.88544639E+00
    -1.81265554E-02     2.14339311E-03    -2.86316218E-03     6.41543963E-03
    -3.45853457E-03     3.36588399E-04     1.37275936E-04    -2.57287805E-05
 Jf  2.92417796E+00    -1.78991906E-04    -1.39454298E-03    -1.68745494E-04
     1.94499915E-03    -9.09325772E-04     4.17219993E-04     1.83737580E-03
    -1.30631355E-03    -1.67619203E-04    -6.86168154E-04     2.03719661E-03
    -4.58864981E-04    -2.58338431E-03     4.85058716E-04     2.40461986E-03
    -2.03759803E-04    -6.93381369E-05     4.54012096E-04    -5.18703410E-04
    -2.34087575E-04     2.27151742E-03    -7.64373790E-04     6.99165426E-05
     3.89563176E-04    -1.41053391E-04     7.33799700E-05    -6.98743437E-05
    -4.20049610E-03     1.74304396E-03     4.43068611E-03    -1.42288953E-03
     1.69480992E-04     5.16476347E-03     1.24204577E-03    -1.21448782E-03
    -7.83591756E-04     2.80726652E-03    -3.65232676E-04    -1.61458512E-03
     7.05873394E-04    -6.63624628E-04     3.30518101E-04    -7.75916664E-05
     1.98595492E-03    -2.17691628E-03     5.03034401E-04     3.31653350E-03
    -1.02456009E-03     2.15970328E-05     6.34779877E-04    -1.59095538E-04
     5.54222967E-05

                      Energy (a.u.) : -109.446850400180
                       Error (a.u.) : 9.627726037000890E-003
                    Variance (a.u.) : 1.85423294530547

 Writing parameters to correlation.out.14.

 Criterion for convergence satisfied.


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

 ==========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 15
 ==========================================================


 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:  1.0468E-01
 Done. [total CPU time: 4s]

 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>        (%)  =  52.3436
 Acceptance ratio <levels 1-2>     (%)  =  50.1461
 Diffusion constant           (Bohr^2)  = 1.0755E-02
 Correlation time              (steps)  = 3.2389E+00 +- 4.7151E-02
 Efficiency               (au^-2 s^-1)  = 6.5838E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.448154327408
  Standard error                        +/-           0.003215085488

  Kinetic energy KEI (used in Total) (au) =         110.492188662849
  Standard error                        +/-           0.201923600020

  Kinetic energy TI                  (au) =         109.671360392275
  Standard error                        +/-           0.127290796776

  Kinetic energy FISQ                (au) =         108.850532121701
  Standard error                        +/-           0.154647438489

  Potential energy                   (au) =        -243.564325555951
  Standard error                        +/-           0.201843948122

  e-e interaction                    (au) =          61.226700171591
  Standard error                        +/-           0.016930173529

  e-n interaction                    (au) =        -304.791025727541
  Standard error                        +/-           0.206388097116

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.038786771036
  Standard error                        +/-           0.097395680420

  Maximum distance from origin       (au) =           9.382445710427

  Particles affected per move       (%) :  99.9243


 Time taken in block    : : :       46.0039


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

 Acceptance ratio <level 1>        (%)  =  52.3597
 Acceptance ratio <levels 1-2>     (%)  =  50.1474
 Diffusion constant           (Bohr^2)  = 1.0730E-02
 Correlation time              (steps)  = 3.4237E+00 +- 5.0356E-02
 Efficiency               (au^-2 s^-1)  = 6.9064E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.447075669630
  Standard error                        +/-           0.003023491196

  Kinetic energy KEI (used in Total) (au) =         109.109797296871
  Standard error                        +/-           0.204192049866

  Kinetic energy TI                  (au) =         109.010433800651
  Standard error                        +/-           0.136515823051

  Kinetic energy FISQ                (au) =         108.911070304430
  Standard error                        +/-           0.179605032042

  Potential energy                   (au) =        -242.180855532194
  Standard error                        +/-           0.204138776278

  e-e interaction                    (au) =          61.177557924927
  Standard error                        +/-           0.016341345224

  e-n interaction                    (au) =        -303.358413457121
  Standard error                        +/-           0.208789612675

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.838061623085
  Standard error                        +/-           0.020144593136

  Maximum distance from origin       (au) =           8.281780768416

  Particles affected per move       (%) :  99.9199


 Time taken in block    : : :       46.0181


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

 Acceptance ratio <level 1>        (%)  =  52.3782
 Acceptance ratio <levels 1-2>     (%)  =  50.1770
 Diffusion constant           (Bohr^2)  = 1.0753E-02
 Correlation time              (steps)  = 3.4205E+00 +- 5.0027E-02
 Efficiency               (au^-2 s^-1)  = 6.7333E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.446918252580
  Standard error                        +/-           0.003089342309

  Kinetic energy KEI (used in Total) (au) =         110.409308792655
  Standard error                        +/-           0.226968803022

  Kinetic energy TI                  (au) =         109.743574051639
  Standard error                        +/-           0.153747715493

  Kinetic energy FISQ                (au) =         109.077839310623
  Standard error                        +/-           0.209689440881

  Potential energy                   (au) =        -243.480209610929
  Standard error                        +/-           0.226835700652

  e-e interaction                    (au) =          61.102210823956
  Standard error                        +/-           0.016924925088

  e-n interaction                    (au) =        -304.582420434885
  Standard error                        +/-           0.231112168548

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.890187375834
  Standard error                        +/-           0.040675944122

  Maximum distance from origin       (au) =           8.962127627676

  Particles affected per move       (%) :  99.9264


 Time taken in block    : : :       45.9419


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

 Acceptance ratio <level 1>        (%)  =  52.3578
 Acceptance ratio <levels 1-2>     (%)  =  50.1676
 Diffusion constant           (Bohr^2)  = 1.0705E-02
 Correlation time              (steps)  = 3.4039E+00 +- 4.9968E-02
 Efficiency               (au^-2 s^-1)  = 6.7248E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.448669220508
  Standard error                        +/-           0.003085775525

  Kinetic energy KEI (used in Total) (au) =         109.597472626431
  Standard error                        +/-           0.210253841512

  Kinetic energy TI                  (au) =         109.665900363502
  Standard error                        +/-           0.330221532985

  Kinetic energy FISQ                (au) =         109.734328100573
  Standard error                        +/-           0.623232762457

  Potential energy                   (au) =        -242.670124412632
  Standard error                        +/-           0.210228649985

  e-e interaction                    (au) =          61.162786157549
  Standard error                        +/-           0.016800776910

  e-n interaction                    (au) =        -303.832910570182
  Standard error                        +/-           0.214929690762

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.902046591800
  Standard error                        +/-           0.040373756012

  Maximum distance from origin       (au) =           9.752660767693

  Particles affected per move       (%) :  99.9275


 Time taken in block    : : :       45.9370


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

 Acceptance ratio <level 1>        (%)  =  52.3208
 Acceptance ratio <levels 1-2>     (%)  =  50.1286
 Diffusion constant           (Bohr^2)  = 1.0699E-02
 Correlation time              (steps)  = 3.5227E+00 +- 5.2260E-02
 Efficiency               (au^-2 s^-1)  = 6.7021E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.444446802022
  Standard error                        +/-           0.003015751452

  Kinetic energy KEI (used in Total) (au) =         109.583135744794
  Standard error                        +/-           0.202918527454

  Kinetic energy TI                  (au) =         109.392505135396
  Standard error                        +/-           0.166850831564

  Kinetic energy FISQ                (au) =         109.201874525999
  Standard error                        +/-           0.263514713587

  Potential energy                   (au) =        -242.651565112510
  Standard error                        +/-           0.202771987745

  e-e interaction                    (au) =          61.151689266447
  Standard error                        +/-           0.016624860962

  e-n interaction                    (au) =        -303.803254378957
  Standard error                        +/-           0.207877183882

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.844247620581
  Standard error                        +/-           0.028086519182

  Maximum distance from origin       (au) =           9.632005074411

  Particles affected per move       (%) :  99.9061


 Time taken in block    : : :       45.9341


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

 Acceptance ratio <level 1>        (%)  =  52.3730
 Acceptance ratio <levels 1-2>     (%)  =  50.1721
 Diffusion constant           (Bohr^2)  = 1.0756E-02
 Correlation time              (steps)  = 3.3474E+00 +- 4.8941E-02
 Efficiency               (au^-2 s^-1)  = 6.6283E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.449585981723
  Standard error                        +/-           0.003134300678

  Kinetic energy KEI (used in Total) (au) =         110.664234265703
  Standard error                        +/-           0.200415688654

  Kinetic energy TI                  (au) =         109.769147055902
  Standard error                        +/-           0.132025216007

  Kinetic energy FISQ                (au) =         108.874059846100
  Standard error                        +/-           0.172439614840

  Potential energy                   (au) =        -243.737802813121
  Standard error                        +/-           0.200270595820

  e-e interaction                    (au) =          61.125739331684
  Standard error                        +/-           0.016807902429

  e-n interaction                    (au) =        -304.863542144804
  Standard error                        +/-           0.205324892714

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.961113302116
  Standard error                        +/-           0.092469045915

  Maximum distance from origin       (au) =           8.612184506814

  Particles affected per move       (%) :  99.9156


 Time taken in block    : : :       45.9648


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

 Acceptance ratio <level 1>        (%)  =  52.3681
 Acceptance ratio <levels 1-2>     (%)  =  50.1651
 Diffusion constant           (Bohr^2)  = 1.0745E-02
 Correlation time              (steps)  = 3.2573E+00 +- 4.7710E-02
 Efficiency               (au^-2 s^-1)  = 6.3691E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.443267550079
  Standard error                        +/-           0.003219789295

  Kinetic energy KEI (used in Total) (au) =         109.747821233040
  Standard error                        +/-           0.192950572629

  Kinetic energy TI                  (au) =         109.487177931315
  Standard error                        +/-           0.151485366384

  Kinetic energy FISQ                (au) =         109.226534629590
  Standard error                        +/-           0.234473943740

  Potential energy                   (au) =        -242.815071348813
  Standard error                        +/-           0.192886117973

  e-e interaction                    (au) =          61.172185284663
  Standard error                        +/-           0.016518215614

  e-n interaction                    (au) =        -303.987256633475
  Standard error                        +/-           0.197544471379

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.063108066552
  Standard error                        +/-           0.160038184535

  Maximum distance from origin       (au) =           8.282963355179

  Particles affected per move       (%) :  99.9254


 Time taken in block    : : :       46.7280


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

 Acceptance ratio <level 1>        (%)  =  52.3647
 Acceptance ratio <levels 1-2>     (%)  =  50.1614
 Diffusion constant           (Bohr^2)  = 1.0752E-02
 Correlation time              (steps)  = 3.3837E+00 +- 4.9458E-02
 Efficiency               (au^-2 s^-1)  = 6.4364E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.446073532226
  Standard error                        +/-           0.003108482452

  Kinetic energy KEI (used in Total) (au) =         109.197900173643
  Standard error                        +/-           0.194473824730

  Kinetic energy TI                  (au) =         109.057988075404
  Standard error                        +/-           0.139786801289

  Kinetic energy FISQ                (au) =         108.918075977164
  Standard error                        +/-           0.202018875936

  Potential energy                   (au) =        -242.267956271563
  Standard error                        +/-           0.194436282523

  e-e interaction                    (au) =          61.145512557648
  Standard error                        +/-           0.016410295908

  e-n interaction                    (au) =        -303.413468829211
  Standard error                        +/-           0.199742066721

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.929529814488
  Standard error                        +/-           0.051077280076

  Maximum distance from origin       (au) =           8.139144059472

  Particles affected per move       (%) :  99.9336


 Time taken in block    : : :       47.5947


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

 Acceptance ratio <level 1>        (%)  =  52.3897
 Acceptance ratio <levels 1-2>     (%)  =  50.2036
 Diffusion constant           (Bohr^2)  = 1.0730E-02
 Correlation time              (steps)  = 3.4836E+00 +- 5.1640E-02
 Efficiency               (au^-2 s^-1)  = 6.2856E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.441494204734
  Standard error                        +/-           0.003083528667

  Kinetic energy KEI (used in Total) (au) =         109.796675992124
  Standard error                        +/-           0.210613710449

  Kinetic energy TI                  (au) =         109.342480217011
  Standard error                        +/-           0.135908639787

  Kinetic energy FISQ                (au) =         108.888284441898
  Standard error                        +/-           0.171396605597

  Potential energy                   (au) =        -242.862152762552
  Standard error                        +/-           0.210547213219

  e-e interaction                    (au) =          61.109523293661
  Standard error                        +/-           0.016389339237

  e-n interaction                    (au) =        -303.971676056211
  Standard error                        +/-           0.215419542225

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.901431188533
  Standard error                        +/-           0.033712996171

  Maximum distance from origin       (au) =           9.460402577578

  Particles affected per move       (%) :  99.9104


 Time taken in block    : : :       48.0376


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

 Acceptance ratio <level 1>        (%)  =  52.3644
 Acceptance ratio <levels 1-2>     (%)  =  50.1630
 Diffusion constant           (Bohr^2)  = 1.0748E-02
 Correlation time              (steps)  = 3.3387E+00 +- 4.8716E-02
 Efficiency               (au^-2 s^-1)  = 6.9230E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.442263957089
  Standard error                        +/-           0.003062700168

  Kinetic energy KEI (used in Total) (au) =         109.108167443924
  Standard error                        +/-           0.204250785898

  Kinetic energy TI                  (au) =         109.604846109434
  Standard error                        +/-           0.525121281722

  Kinetic energy FISQ                (au) =         110.101524774946
  Standard error                        +/-           1.031825915027

  Potential energy                   (au) =        -242.174413966706
  Standard error                        +/-           0.204145167757

  e-e interaction                    (au) =          61.092139172789
  Standard error                        +/-           0.016324068055

  e-n interaction                    (au) =        -303.266553139496
  Standard error                        +/-           0.209119799012

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.875227286970
  Standard error                        +/-           0.037969258860

  Maximum distance from origin       (au) =           7.489374941607

  Particles affected per move       (%) :  99.9260


 Time taken in block    : : :       46.1440

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.445794949800 +/- 0.000981737355      No correction
 -109.445794949800 +/- 0.001805448214      Correlation time method
 -109.445794949799 +/- 0.001838480373      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.924373964100 +- 0.024081541031

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


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

 =================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 15
 =================================================

 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 113 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 1667
 Total number of configurations                        : 20004

 Stored VMC result suggests minimum energy of -115.371359555696 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               113
 No. of configurations (C)      :             20004
 ---------------------------------------------------
 Configuration storage          :           546 KiB
 Vectors of size C              :           338 KiB
 Matrices of size P^2           :           609 KiB
 ---------------------------------------------------
 Total memory required per node :          1.45 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  9.0876019E-01*    -4.06250452E-08    -3.63936161E-07    -8.22712564E-07
    -1.76393679E-06    -3.47481681E-06    -6.30598855E-06    -1.06516424E-05
    -1.69208434E-05     8.1611310E-01*     1.55486569E-06     1.95344840E-06
    -9.59026334E-08    -2.15686560E-06    -6.29573881E-06    -1.35111400E-05
    -2.50724002E-05    -4.24982593E-05    -6.75169610E-05 Bm  3.5772442E+00*
    -1.08907451E-07    -4.63069785E-08    -2.98538961E-08    -1.27644507E-08
    -4.40652716E-09 BP  4.7902616E+00*    -2.15560798E-09    -1.05017215E-09
    -9.31929559E-09    -3.24230845E-09    -5.42953473E-09    -2.10135285E-09
 BA  1.1000000E-08*     1.1000000E-08* Ju  4.4848598E+00*     3.79484833E-03
     1.30697632E-03    -2.28341404E-03     2.08752898E-03    -7.39200889E-04
     8.77521145E-05     9.18219541E-06    -1.97976188E-06     6.68687395E-03
     1.06616879E-03    -2.07330117E-03     2.05327611E-03    -7.79530957E-04
     1.02847297E-04     1.15887939E-05    -2.69256008E-06 JX  4.8854464E+00*
    -1.81265554E-02     2.14339311E-03    -2.86316218E-03     6.41543963E-03
    -3.45853457E-03     3.36588399E-04     1.37275936E-04    -2.57287805E-05
 Jf  2.9241780E+00*    -1.78991906E-04    -1.39454298E-03    -1.68745494E-04
     1.94499915E-03    -9.09325772E-04     4.17219993E-04     1.83737580E-03
    -1.30631355E-03    -1.67619203E-04    -6.86168154E-04     2.03719661E-03
    -4.58864981E-04    -2.58338431E-03     4.85058716E-04     2.40461986E-03
    -2.03759803E-04    -6.93381369E-05     4.54012096E-04    -5.18703410E-04
    -2.34087575E-04     2.27151742E-03    -7.64373790E-04     6.99165426E-05
     3.89563176E-04    -1.41053391E-04     7.33799700E-05    -6.98743437E-05
    -4.20049610E-03     1.74304396E-03     4.43068611E-03    -1.42288953E-03
     1.69480992E-04     5.16476347E-03     1.24204577E-03    -1.21448782E-03
    -7.83591756E-04     2.80726652E-03    -3.65232676E-04    -1.61458512E-03
     7.05873394E-04    -6.63624628E-04     3.30518101E-04    -7.75916664E-05
     1.98595492E-03    -2.17691628E-03     5.03034401E-04     3.31653350E-03
    -1.02456009E-03     2.15970328E-05     6.34779877E-04    -1.59095538E-04
     5.54222967E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.445096220030
                       Error (a.u.) : 1.047520501123687E-002
                    Variance (a.u.) : 2.19503732022895

 Computing derivatives.
  [CPU time: 1m elapsed, 23s remaining]
 Done. [total CPU time: 1m26s]

 Performing matrix algebra.
  Found 17 parameters with negligible derivatives.
  Found 17 singularities inverting S (stage 1).
  Found 17 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 13s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  9.03959322E-01    -4.06250452E-08    -3.67812111E-07    -8.35890430E-07
    -1.80170901E-06    -3.56807483E-06    -6.50961981E-06    -1.10539993E-05
    -1.76532743E-05     8.19030455E-01     1.83720817E-06     2.20497560E-06
    -9.52206473E-08    -2.13389958E-06    -6.20651623E-06    -1.32722174E-05
    -2.45413077E-05    -4.14498754E-05    -6.56168340E-05 Bm  3.56500140E+00
    -1.32600098E-07    -5.50752339E-08    -3.55263659E-08    -1.51941815E-08
    -5.22112142E-09 BP  4.85254017E+00    -2.27487349E-09    -1.12633430E-09
    -1.03094776E-08    -3.58219646E-09    -5.97307889E-09    -2.30635047E-09
 BA  1.10000000E-08     1.10000000E-08 Ju  4.48485976E+00     3.79484831E-03
     1.30697630E-03    -2.28341405E-03     2.08752898E-03    -7.39200885E-04
     8.77521168E-05     9.18219637E-06    -1.97976153E-06     6.68687394E-03
     1.06616878E-03    -2.07330117E-03     2.05327610E-03    -7.79530956E-04
     1.02847298E-04     1.15887944E-05    -2.69255985E-06 JX  4.88544639E+00
    -1.81265555E-02     2.14339320E-03    -2.86316216E-03     6.41543964E-03
    -3.45853456E-03     3.36588401E-04     1.37275937E-04    -2.57287801E-05
 Jf  2.92417796E+00    -1.78991901E-04    -1.39454299E-03    -1.68745497E-04
     1.94499911E-03    -9.09325786E-04     4.17219974E-04     1.83737580E-03
    -1.30631359E-03    -1.67619255E-04    -6.86168164E-04     2.03719661E-03
    -4.58864984E-04    -2.58338432E-03     4.85058716E-04     2.40461985E-03
    -2.03759805E-04    -6.93381385E-05     4.54012061E-04    -5.18703413E-04
    -2.34087595E-04     2.27151742E-03    -7.64373790E-04     6.99165427E-05
     3.89563173E-04    -1.41053392E-04     7.33799699E-05    -6.98743415E-05
    -4.20049611E-03     1.74304396E-03     4.43068604E-03    -1.42288955E-03
     1.69480960E-04     5.16476346E-03     1.24204569E-03    -1.21448785E-03
    -7.83591770E-04     2.80726651E-03    -3.65232684E-04    -1.61458513E-03
     7.05873392E-04    -6.63624650E-04     3.30518095E-04    -7.75916734E-05
     1.98595487E-03    -2.17691628E-03     5.03034373E-04     3.31653349E-03
    -1.02456009E-03     2.15970322E-05     6.34779869E-04    -1.59095540E-04
     5.54222949E-05

                      Energy (a.u.) : -109.445101399191
                       Error (a.u.) : 1.047502725113725E-002
                    Variance (a.u.) : 2.19496282302501

 Writing parameters to correlation.out.15.

 Criterion for convergence satisfied.


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

 ==========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 16
 ==========================================================


 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:  1.0615E-01
 Done. [total CPU time: 4s]

 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>        (%)  =  52.1778
 Acceptance ratio <levels 1-2>     (%)  =  49.9797
 Diffusion constant           (Bohr^2)  = 1.0853E-02
 Correlation time              (steps)  = 3.3395E+00 +- 4.8838E-02
 Efficiency               (au^-2 s^-1)  = 6.8775E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.450830681751
  Standard error                        +/-           0.003058600438

  Kinetic energy KEI (used in Total) (au) =         110.246036699710
  Standard error                        +/-           0.213117302072

  Kinetic energy TI                  (au) =         109.644299248291
  Standard error                        +/-           0.142553899621

  Kinetic energy FISQ                (au) =         109.042561796873
  Standard error                        +/-           0.188192087235

  Potential energy                   (au) =        -243.320849947156
  Standard error                        +/-           0.212999272312

  e-e interaction                    (au) =          61.094425273202
  Standard error                        +/-           0.016410689534

  e-n interaction                    (au) =        -304.415275220358
  Standard error                        +/-           0.217358157394

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.889479144832
  Standard error                        +/-           0.028583113016

  Maximum distance from origin       (au) =           8.678714851305

  Particles affected per move       (%) :  99.9327


 Time taken in block    : : :       46.0879


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

 Acceptance ratio <level 1>        (%)  =  52.1979
 Acceptance ratio <levels 1-2>     (%)  =  49.9920
 Diffusion constant           (Bohr^2)  = 1.0844E-02
 Correlation time              (steps)  = 3.2668E+00 +- 4.8568E-02
 Efficiency               (au^-2 s^-1)  = 5.2477E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.444985379275
  Standard error                        +/-           0.003537923206

  Kinetic energy KEI (used in Total) (au) =         107.681070694776
  Standard error                        +/-           0.185793726012

  Kinetic energy TI                  (au) =         108.337750099335
  Standard error                        +/-           0.128832437287

  Kinetic energy FISQ                (au) =         108.994429503895
  Standard error                        +/-           0.180967134851

  Potential energy                   (au) =        -240.750038639745
  Standard error                        +/-           0.185724017806

  e-e interaction                    (au) =          61.176119535086
  Standard error                        +/-           0.016384207513

  e-n interaction                    (au) =        -301.926158174831
  Standard error                        +/-           0.190742597008

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.499201132701
  Standard error                        +/-           0.620164967869

  Maximum distance from origin       (au) =           8.179579787842

  Particles affected per move       (%) :  99.9277


 Time taken in block    : : :       46.6812


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

 Acceptance ratio <level 1>        (%)  =  52.1833
 Acceptance ratio <levels 1-2>     (%)  =  49.9746
 Diffusion constant           (Bohr^2)  = 1.0887E-02
 Correlation time              (steps)  = 3.3848E+00 +- 4.9564E-02
 Efficiency               (au^-2 s^-1)  = 6.6417E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.440455503354
  Standard error                        +/-           0.003071528382

  Kinetic energy KEI (used in Total) (au) =         109.714930271125
  Standard error                        +/-           0.192072851023

  Kinetic energy TI                  (au) =         109.732047801491
  Standard error                        +/-           0.198295616569

  Kinetic energy FISQ                (au) =         109.749165331857
  Standard error                        +/-           0.347468944373

  Potential energy                   (au) =        -242.779368340174
  Standard error                        +/-           0.192011973171

  e-e interaction                    (au) =          61.144207143236
  Standard error                        +/-           0.016223365815

  e-n interaction                    (au) =        -303.923575483409
  Standard error                        +/-           0.196679504555

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.904203510719
  Standard error                        +/-           0.038659018734

  Maximum distance from origin       (au) =           9.070400052275

  Particles affected per move       (%) :  99.9233


 Time taken in block    : : :       46.7217


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

 Acceptance ratio <level 1>        (%)  =  52.1862
 Acceptance ratio <levels 1-2>     (%)  =  49.9751
 Diffusion constant           (Bohr^2)  = 1.0802E-02
 Correlation time              (steps)  = 3.2787E+00 +- 4.7569E-02
 Efficiency               (au^-2 s^-1)  = 6.4416E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.433376969562
  Standard error                        +/-           0.003177959079

  Kinetic energy KEI (used in Total) (au) =         111.965648186149
  Standard error                        +/-           0.218268477098

  Kinetic energy TI                  (au) =         110.972404821757
  Standard error                        +/-           0.341060664502

  Kinetic energy FISQ                (au) =         109.979161457366
  Standard error                        +/-           0.639569766343

  Potential energy                   (au) =        -245.023007721404
  Standard error                        +/-           0.218099222506

  e-e interaction                    (au) =          61.195560816960
  Standard error                        +/-           0.017103637465

  e-n interaction                    (au) =        -306.218568538363
  Standard error                        +/-           0.222857326603

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.010496387067
  Standard error                        +/-           0.054362871212

  Maximum distance from origin       (au) =           8.706914965931

  Particles affected per move       (%) :  99.9307


 Time taken in block    : : :       47.1016


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

 Acceptance ratio <level 1>        (%)  =  52.1648
 Acceptance ratio <levels 1-2>     (%)  =  49.9643
 Diffusion constant           (Bohr^2)  = 1.0849E-02
 Correlation time              (steps)  = 3.4119E+00 +- 5.1349E-02
 Efficiency               (au^-2 s^-1)  = 6.0173E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.450439260392
  Standard error                        +/-           0.003209121252

  Kinetic energy KEI (used in Total) (au) =         108.579837794311
  Standard error                        +/-           0.195122806671

  Kinetic energy TI                  (au) =         109.370406963711
  Standard error                        +/-           0.472461894851

  Kinetic energy FISQ                (au) =         110.160976133111
  Standard error                        +/-           0.923133079711

  Potential energy                   (au) =        -241.654259620397
  Standard error                        +/-           0.195079933533

  e-e interaction                    (au) =          61.141916894972
  Standard error                        +/-           0.016529916757

  e-n interaction                    (au) =        -302.796176515369
  Standard error                        +/-           0.199946001629

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.018790268859
  Standard error                        +/-           0.177700221007

  Maximum distance from origin       (au) =           8.526343114852

  Particles affected per move       (%) :  99.9239


 Time taken in block    : : :       48.2559


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

 Acceptance ratio <level 1>        (%)  =  52.1801
 Acceptance ratio <levels 1-2>     (%)  =  49.9808
 Diffusion constant           (Bohr^2)  = 1.0821E-02
 Correlation time              (steps)  = 3.4925E+00 +- 5.2031E-02
 Efficiency               (au^-2 s^-1)  = 6.4325E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.450144427568
  Standard error                        +/-           0.003113770445

  Kinetic energy KEI (used in Total) (au) =         110.650380957061
  Standard error                        +/-           0.204722800118

  Kinetic energy TI                  (au) =         109.893413913312
  Standard error                        +/-           0.148332777195

  Kinetic energy FISQ                (au) =         109.136446869563
  Standard error                        +/-           0.217312504321

  Potential energy                   (au) =        -243.724507950322
  Standard error                        +/-           0.204725354587

  e-e interaction                    (au) =          61.134245076071
  Standard error                        +/-           0.016417232334

  e-n interaction                    (au) =        -304.858753026394
  Standard error                        +/-           0.210022303007

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.937531411459
  Standard error                        +/-           0.053313849319

  Maximum distance from origin       (au) =           9.082394563229

  Particles affected per move       (%) :  99.9286


 Time taken in block    : : :       45.9482


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

 Acceptance ratio <level 1>        (%)  =  52.1778
 Acceptance ratio <levels 1-2>     (%)  =  49.9853
 Diffusion constant           (Bohr^2)  = 1.0840E-02
 Correlation time              (steps)  = 3.3337E+00 +- 4.8656E-02
 Efficiency               (au^-2 s^-1)  = 6.8122E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.438991855041
  Standard error                        +/-           0.003085250146

  Kinetic energy KEI (used in Total) (au) =         108.351056531266
  Standard error                        +/-           0.207838070725

  Kinetic energy TI                  (au) =         108.833626952511
  Standard error                        +/-           0.152708704574

  Kinetic energy FISQ                (au) =         109.316197373755
  Standard error                        +/-           0.223958087597

  Potential energy                   (au) =        -241.414030952002
  Standard error                        +/-           0.207837771342

  e-e interaction                    (au) =          61.140439842386
  Standard error                        +/-           0.016567975814

  e-n interaction                    (au) =        -302.554470794388
  Standard error                        +/-           0.212600704539

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.912454072510
  Standard error                        +/-           0.036122487095

  Maximum distance from origin       (au) =           8.152818869022

  Particles affected per move       (%) :  99.9309


 Time taken in block    : : :       46.0508


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

 Acceptance ratio <level 1>        (%)  =  52.1888
 Acceptance ratio <levels 1-2>     (%)  =  49.9908
 Diffusion constant           (Bohr^2)  = 1.0818E-02
 Correlation time              (steps)  = 3.3803E+00 +- 4.9420E-02
 Efficiency               (au^-2 s^-1)  = 6.8273E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.450383017679
  Standard error                        +/-           0.003064827279

  Kinetic energy KEI (used in Total) (au) =         108.801322434033
  Standard error                        +/-           0.193041334071

  Kinetic energy TI                  (au) =         108.989740312640
  Standard error                        +/-           0.139617067507

  Kinetic energy FISQ                (au) =         109.178158191248
  Standard error                        +/-           0.201680857011

  Potential energy                   (au) =        -241.875688017405
  Standard error                        +/-           0.192946130179

  e-e interaction                    (au) =          61.103699801530
  Standard error                        +/-           0.016628169477

  e-n interaction                    (au) =        -302.979387818935
  Standard error                        +/-           0.198252326721

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.879809732643
  Standard error                        +/-           0.027725830644

  Maximum distance from origin       (au) =           8.635228670585

  Particles affected per move       (%) :  99.9354


 Time taken in block    : : :       46.1016


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

 Acceptance ratio <level 1>        (%)  =  52.1916
 Acceptance ratio <levels 1-2>     (%)  =  49.9878
 Diffusion constant           (Bohr^2)  = 1.0873E-02
 Correlation time              (steps)  = 3.2286E+00 +- 4.6996E-02
 Efficiency               (au^-2 s^-1)  = 6.5842E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.438226729759
  Standard error                        +/-           0.003154552142

  Kinetic energy KEI (used in Total) (au) =         110.585080008112
  Standard error                        +/-           0.211041695322

  Kinetic energy TI                  (au) =         109.995561885618
  Standard error                        +/-           0.204722286404

  Kinetic energy FISQ                (au) =         109.406043763124
  Standard error                        +/-           0.352780445192

  Potential energy                   (au) =        -243.647289303565
  Standard error                        +/-           0.210960494194

  e-e interaction                    (au) =          61.158850337910
  Standard error                        +/-           0.016505254858

  e-n interaction                    (au) =        -304.806139641475
  Standard error                        +/-           0.215611952036

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.047706686262
  Standard error                        +/-           0.096321846603

  Maximum distance from origin       (au) =           8.605591389495

  Particles affected per move       (%) :  99.9253


 Time taken in block    : : :       45.9463


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

 Acceptance ratio <level 1>        (%)  =  52.1788
 Acceptance ratio <levels 1-2>     (%)  =  49.9791
 Diffusion constant           (Bohr^2)  = 1.0846E-02
 Correlation time              (steps)  = 3.4153E+00 +- 5.0469E-02
 Efficiency               (au^-2 s^-1)  = 6.8725E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.447436741893
  Standard error                        +/-           0.003020116701

  Kinetic energy KEI (used in Total) (au) =         108.584944730514
  Standard error                        +/-           0.197424826133

  Kinetic energy TI                  (au) =         108.873559588945
  Standard error                        +/-           0.160827530925

  Kinetic energy FISQ                (au) =         109.162174447376
  Standard error                        +/-           0.255375394102

  Potential energy                   (au) =        -241.656364038101
  Standard error                        +/-           0.197318843839

  e-e interaction                    (au) =          61.118461153998
  Standard error                        +/-           0.016294713731

  e-n interaction                    (au) =        -302.774825192098
  Standard error                        +/-           0.202102327171

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.843296789739
  Standard error                        +/-           0.027998060514

  Maximum distance from origin       (au) =           7.952552189609

  Particles affected per move       (%) :  99.9332


 Time taken in block    : : :       46.2275

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.444527056628 +/- 0.000996921598      No correction
 -109.444527056628 +/- 0.001825542704      Correlation time method
 -109.444527056630 +/- 0.001933993806      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.994296913679 +- 0.059960703099

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


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

 =================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 16
 =================================================

 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 113 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 1667
 Total number of configurations                        : 20004

 Stored VMC result suggests minimum energy of -114.801345770657 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               113
 No. of configurations (C)      :             20004
 ---------------------------------------------------
 Configuration storage          :           546 KiB
 Vectors of size C              :           338 KiB
 Matrices of size P^2           :           609 KiB
 ---------------------------------------------------
 Total memory required per node :          1.45 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  9.0395932E-01*    -4.06250452E-08    -3.67812111E-07    -8.35890430E-07
    -1.80170901E-06    -3.56807483E-06    -6.50961981E-06    -1.10539993E-05
    -1.76532743E-05     8.1903046E-01*     1.83720817E-06     2.20497560E-06
    -9.52206473E-08    -2.13389958E-06    -6.20651623E-06    -1.32722174E-05
    -2.45413077E-05    -4.14498754E-05    -6.56168340E-05 Bm  3.5650014E+00*
    -1.32600098E-07    -5.50752339E-08    -3.55263659E-08    -1.51941815E-08
    -5.22112142E-09 BP  4.8525402E+00*    -2.27487349E-09    -1.12633430E-09
    -1.03094776E-08    -3.58219646E-09    -5.97307889E-09    -2.30635047E-09
 BA  1.1000000E-08*     1.1000000E-08* Ju  4.4848598E+00*     3.79484831E-03
     1.30697630E-03    -2.28341405E-03     2.08752898E-03    -7.39200885E-04
     8.77521168E-05     9.18219637E-06    -1.97976153E-06     6.68687394E-03
     1.06616878E-03    -2.07330117E-03     2.05327610E-03    -7.79530956E-04
     1.02847298E-04     1.15887944E-05    -2.69255985E-06 JX  4.8854464E+00*
    -1.81265555E-02     2.14339320E-03    -2.86316216E-03     6.41543964E-03
    -3.45853456E-03     3.36588401E-04     1.37275937E-04    -2.57287801E-05
 Jf  2.9241780E+00*    -1.78991901E-04    -1.39454299E-03    -1.68745497E-04
     1.94499911E-03    -9.09325786E-04     4.17219974E-04     1.83737580E-03
    -1.30631359E-03    -1.67619255E-04    -6.86168164E-04     2.03719661E-03
    -4.58864984E-04    -2.58338432E-03     4.85058716E-04     2.40461985E-03
    -2.03759805E-04    -6.93381385E-05     4.54012061E-04    -5.18703413E-04
    -2.34087595E-04     2.27151742E-03    -7.64373790E-04     6.99165427E-05
     3.89563173E-04    -1.41053392E-04     7.33799699E-05    -6.98743415E-05
    -4.20049611E-03     1.74304396E-03     4.43068604E-03    -1.42288955E-03
     1.69480960E-04     5.16476346E-03     1.24204569E-03    -1.21448785E-03
    -7.83591770E-04     2.80726651E-03    -3.65232684E-04    -1.61458513E-03
     7.05873392E-04    -6.63624650E-04     3.30518095E-04    -7.75916734E-05
     1.98595487E-03    -2.17691628E-03     5.03034373E-04     3.31653349E-03
    -1.02456009E-03     2.15970322E-05     6.34779869E-04    -1.59095540E-04
     5.54222949E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.421835454032
                       Error (a.u.) : 9.508769731437463E-003
                    Variance (a.u.) : 1.80869570291725

 Computing derivatives.
  [CPU time: 1m elapsed, 19s remaining]
 Done. [total CPU time: 1m20s]

 Performing matrix algebra.
  Found 17 parameters with negligible derivatives.
  Found 17 singularities inverting S (stage 1).
  Found 17 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 11s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  8.98559322E-01    -4.06250452E-08    -3.72246216E-07    -8.51051328E-07
    -1.84541134E-06    -3.67658509E-06    -6.74789670E-06    -1.15274798E-05
    -1.85200578E-05     8.20453732E-01     2.12237703E-06     2.44127956E-06
    -9.48905671E-08    -2.12281353E-06    -6.16356132E-06    -1.31574966E-05
    -2.42869758E-05    -4.09491531E-05    -6.47117170E-05 Bm  3.58296203E+00
    -1.55300554E-07    -6.52147037E-08    -4.08633072E-08    -1.72967669E-08
    -6.10363542E-09 BP  4.90780655E+00    -2.42516605E-09    -1.23130646E-09
    -1.14817167E-08    -3.99097914E-09    -6.58381358E-09    -2.55617128E-09
 BA  1.10000000E-08     1.10000000E-08 Ju  4.48485977E+00     3.79484833E-03
     1.30697637E-03    -2.28341400E-03     2.08752900E-03    -7.39200878E-04
     8.77521190E-05     9.18219707E-06    -1.97976131E-06     6.68687400E-03
     1.06616884E-03    -2.07330116E-03     2.05327610E-03    -7.79530957E-04
     1.02847298E-04     1.15887945E-05    -2.69255977E-06 JX  4.88544637E+00
    -1.81265553E-02     2.14339335E-03    -2.86316213E-03     6.41543964E-03
    -3.45853456E-03     3.36588401E-04     1.37275937E-04    -2.57287801E-05
 Jf  2.92417797E+00    -1.78991905E-04    -1.39454300E-03    -1.68745511E-04
     1.94499907E-03    -9.09325805E-04     4.17219947E-04     1.83737578E-03
    -1.30631355E-03    -1.67619380E-04    -6.86168188E-04     2.03719659E-03
    -4.58865004E-04    -2.58338435E-03     4.85058705E-04     2.40461981E-03
    -2.03759818E-04    -6.93381543E-05     4.54011989E-04    -5.18703423E-04
    -2.34087649E-04     2.27151737E-03    -7.64373800E-04     6.99165365E-05
     3.89563155E-04    -1.41053398E-04     7.33799634E-05    -6.98743532E-05
    -4.20049613E-03     1.74304394E-03     4.43068597E-03    -1.42288958E-03
     1.69480922E-04     5.16476344E-03     1.24204567E-03    -1.21448792E-03
    -7.83591798E-04     2.80726649E-03    -3.65232703E-04    -1.61458516E-03
     7.05873384E-04    -6.63624687E-04     3.30518082E-04    -7.75916909E-05
     1.98595480E-03    -2.17691629E-03     5.03034326E-04     3.31653346E-03
    -1.02456010E-03     2.15970279E-05     6.34779852E-04    -1.59095546E-04
     5.54222880E-05

                      Energy (a.u.) : -109.421835562760
                       Error (a.u.) : 9.508541731765083E-003
                    Variance (a.u.) : 1.80860896675782

 Writing parameters to correlation.out.16.

 Criterion for convergence satisfied.


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

 ==========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 17
 ==========================================================


 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:  1.0484E-01
 Done. [total CPU time: 3s]

 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>        (%)  =  52.3538
 Acceptance ratio <levels 1-2>     (%)  =  50.1635
 Diffusion constant           (Bohr^2)  = 1.0761E-02
 Correlation time              (steps)  = 3.4170E+00 +- 5.0371E-02
 Efficiency               (au^-2 s^-1)  = 6.6308E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.450031042121
  Standard error                        +/-           0.003092767043

  Kinetic energy KEI (used in Total) (au) =         108.839408066594
  Standard error                        +/-           0.201187002365

  Kinetic energy TI                  (au) =         108.845347598625
  Standard error                        +/-           0.132171891881

  Kinetic energy FISQ                (au) =         108.851287130655
  Standard error                        +/-           0.170668037076

  Potential energy                   (au) =        -241.913421674409
  Standard error                        +/-           0.201171639402

  e-e interaction                    (au) =          61.123819724216
  Standard error                        +/-           0.016940531135

  e-n interaction                    (au) =        -303.037241398626
  Standard error                        +/-           0.206025074236

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.917276990834
  Standard error                        +/-           0.051229491825

  Maximum distance from origin       (au) =           9.054340052290

  Particles affected per move       (%) :  99.9257


 Time taken in block    : : :       46.0410


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

 Acceptance ratio <level 1>        (%)  =  52.3625
 Acceptance ratio <levels 1-2>     (%)  =  50.1601
 Diffusion constant           (Bohr^2)  = 1.0740E-02
 Correlation time              (steps)  = 3.3668E+00 +- 4.9417E-02
 Efficiency               (au^-2 s^-1)  = 6.7817E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.443847695320
  Standard error                        +/-           0.003071873345

  Kinetic energy KEI (used in Total) (au) =         108.114402818059
  Standard error                        +/-           0.192739208151

  Kinetic energy TI                  (au) =         108.625020163745
  Standard error                        +/-           0.134884023026

  Kinetic energy FISQ                (au) =         109.135637509431
  Standard error                        +/-           0.190186903087

  Potential energy                   (au) =        -241.182233079072
  Standard error                        +/-           0.192603056414

  e-e interaction                    (au) =          61.157030852031
  Standard error                        +/-           0.016618845095

  e-n interaction                    (au) =        -302.339263931103
  Standard error                        +/-           0.197792313510

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.909041971320
  Standard error                        +/-           0.035339655883

  Maximum distance from origin       (au) =           9.819908517164

  Particles affected per move       (%) :  99.9400


 Time taken in block    : : :       45.8848


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

 Acceptance ratio <level 1>        (%)  =  52.3316
 Acceptance ratio <levels 1-2>     (%)  =  50.1242
 Diffusion constant           (Bohr^2)  = 1.0748E-02
 Correlation time              (steps)  = 3.2972E+00 +- 4.8789E-02
 Efficiency               (au^-2 s^-1)  = 6.1329E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.447260869261
  Standard error                        +/-           0.003272619166

  Kinetic energy KEI (used in Total) (au) =         107.767460168666
  Standard error                        +/-           0.199785686783

  Kinetic energy TI                  (au) =         108.767350163323
  Standard error                        +/-           0.255194123000

  Kinetic energy FISQ                (au) =         109.767240157979
  Standard error                        +/-           0.469473815068

  Potential energy                   (au) =        -240.838703603621
  Standard error                        +/-           0.199790920396

  e-e interaction                    (au) =          61.208010275924
  Standard error                        +/-           0.016808566701

  e-n interaction                    (au) =        -302.046713879544
  Standard error                        +/-           0.204718419605

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.147418569508
  Standard error                        +/-           0.309102557205

  Maximum distance from origin       (au) =           8.952732290614

  Particles affected per move       (%) :  99.9452


 Time taken in block    : : :       46.0586


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

 Acceptance ratio <level 1>        (%)  =  52.3292
 Acceptance ratio <levels 1-2>     (%)  =  50.1215
 Diffusion constant           (Bohr^2)  = 1.0738E-02
 Correlation time              (steps)  = 3.2998E+00 +- 4.8561E-02
 Efficiency               (au^-2 s^-1)  = 6.8811E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.442727768840
  Standard error                        +/-           0.003122924587

  Kinetic energy KEI (used in Total) (au) =         107.473988599227
  Standard error                        +/-           0.188603703269

  Kinetic energy TI                  (au) =         108.409455746572
  Standard error                        +/-           0.180690027933

  Kinetic energy FISQ                (au) =         109.344922893915
  Standard error                        +/-           0.308161258051

  Potential energy                   (au) =        -240.540698933761
  Standard error                        +/-           0.188497881938

  e-e interaction                    (au) =          61.147993237771
  Standard error                        +/-           0.016222355185

  e-n interaction                    (au) =        -301.688692171532
  Standard error                        +/-           0.193453535478

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.914638334695
  Standard error                        +/-           0.052194869981

  Maximum distance from origin       (au) =           8.047627081327

  Particles affected per move       (%) :  99.9451


 Time taken in block    : : :       46.0049


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

 Acceptance ratio <level 1>        (%)  =  52.3270
 Acceptance ratio <levels 1-2>     (%)  =  50.1321
 Diffusion constant           (Bohr^2)  = 1.0738E-02
 Correlation time              (steps)  = 3.3028E+00 +- 4.8161E-02
 Efficiency               (au^-2 s^-1)  = 6.7420E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.447407330687
  Standard error                        +/-           0.003117489294

  Kinetic energy KEI (used in Total) (au) =         109.717009416257
  Standard error                        +/-           0.200059781573

  Kinetic energy TI                  (au) =         109.418994409436
  Standard error                        +/-           0.139644415362

  Kinetic energy FISQ                (au) =         109.120979402615
  Standard error                        +/-           0.193456325173

  Potential energy                   (au) =        -242.788399312637
  Standard error                        +/-           0.200022039589

  e-e interaction                    (au) =          61.192195932623
  Standard error                        +/-           0.016584577154

  e-n interaction                    (au) =        -303.980595245259
  Standard error                        +/-           0.205205451696

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.950613571074
  Standard error                        +/-           0.041295083879

  Maximum distance from origin       (au) =           8.303789172614

  Particles affected per move       (%) :  99.9431


 Time taken in block    : : :       46.0459


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

 Acceptance ratio <level 1>        (%)  =  52.3624
 Acceptance ratio <levels 1-2>     (%)  =  50.1570
 Diffusion constant           (Bohr^2)  = 1.0738E-02
 Correlation time              (steps)  = 3.2945E+00 +- 4.7846E-02
 Efficiency               (au^-2 s^-1)  = 6.7701E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.439435764696
  Standard error                        +/-           0.003114923491

  Kinetic energy KEI (used in Total) (au) =         109.686653095566
  Standard error                        +/-           0.205028126246

  Kinetic energy TI                  (au) =         109.584562726820
  Standard error                        +/-           0.230423428214

  Kinetic energy FISQ                (au) =         109.482472358074
  Standard error                        +/-           0.412469408232

  Potential energy                   (au) =        -242.750071425956
  Standard error                        +/-           0.204974030118

  e-e interaction                    (au) =          61.217312898172
  Standard error                        +/-           0.016648077196

  e-n interaction                    (au) =        -303.967384324126
  Standard error                        +/-           0.209787140456

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.950100081229
  Standard error                        +/-           0.080379100275

  Maximum distance from origin       (au) =           7.981489610781

  Particles affected per move       (%) :  99.9414


 Time taken in block    : : :       45.9824


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

 Acceptance ratio <level 1>        (%)  =  52.3723
 Acceptance ratio <levels 1-2>     (%)  =  50.1743
 Diffusion constant           (Bohr^2)  = 1.0792E-02
 Correlation time              (steps)  = 3.2654E+00 +- 4.7187E-02
 Efficiency               (au^-2 s^-1)  = 6.8086E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.449742272103
  Standard error                        +/-           0.003136442431

  Kinetic energy KEI (used in Total) (au) =         110.089314125713
  Standard error                        +/-           0.204420667599

  Kinetic energy TI                  (au) =         109.542313053168
  Standard error                        +/-           0.164372624791

  Kinetic energy FISQ                (au) =         108.995311980623
  Standard error                        +/-           0.255704281603

  Potential energy                   (au) =        -243.163038963510
  Standard error                        +/-           0.204355815314

  e-e interaction                    (au) =          61.132177722582
  Standard error                        +/-           0.016302604988

  e-n interaction                    (au) =        -304.295216686092
  Standard error                        +/-           0.209061247672

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.957076445508
  Standard error                        +/-           0.088267836119

  Maximum distance from origin       (au) =           8.306692680770

  Particles affected per move       (%) :  99.9177


 Time taken in block    : : :       45.9658


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

 Acceptance ratio <level 1>        (%)  =  52.3568
 Acceptance ratio <levels 1-2>     (%)  =  50.1566
 Diffusion constant           (Bohr^2)  = 1.0761E-02
 Correlation time              (steps)  = 3.3840E+00 +- 4.9668E-02
 Efficiency               (au^-2 s^-1)  = 6.7939E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.447553377794
  Standard error                        +/-           0.003061847075

  Kinetic energy KEI (used in Total) (au) =         107.884711983863
  Standard error                        +/-           0.192139086780

  Kinetic energy TI                  (au) =         108.689873519070
  Standard error                        +/-           0.242447600551

  Kinetic energy FISQ                (au) =         109.495035054278
  Standard error                        +/-           0.444890000390

  Potential energy                   (au) =        -240.956247927350
  Standard error                        +/-           0.192042264259

  e-e interaction                    (au) =          61.084416090832
  Standard error                        +/-           0.016485694675

  e-n interaction                    (au) =        -302.040664018183
  Standard error                        +/-           0.196981505323

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.891667246012
  Standard error                        +/-           0.033951773604

  Maximum distance from origin       (au) =           8.441533629815

  Particles affected per move       (%) :  99.9382


 Time taken in block    : : :       45.9883


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

 Acceptance ratio <level 1>        (%)  =  52.3488
 Acceptance ratio <levels 1-2>     (%)  =  50.1449
 Diffusion constant           (Bohr^2)  = 1.0729E-02
 Correlation time              (steps)  = 3.3755E+00 +- 4.9393E-02
 Efficiency               (au^-2 s^-1)  = 6.7313E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.441893265982
  Standard error                        +/-           0.003096121274

  Kinetic energy KEI (used in Total) (au) =         109.061581611940
  Standard error                        +/-           0.237954284853

  Kinetic energy TI                  (au) =         109.195276581640
  Standard error                        +/-           0.171753761591

  Kinetic energy FISQ                (au) =         109.328971551339
  Standard error                        +/-           0.247896876824

  Potential energy                   (au) =        -242.127457443615
  Standard error                        +/-           0.237827161120

  e-e interaction                    (au) =          61.126902066571
  Standard error                        +/-           0.016778665303

  e-n interaction                    (au) =        -303.254359510186
  Standard error                        +/-           0.241863522877

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.915291623381
  Standard error                        +/-           0.033553532524

  Maximum distance from origin       (au) =           8.501046762440

  Particles affected per move       (%) :  99.9486


 Time taken in block    : : :       45.9580


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

 Acceptance ratio <level 1>        (%)  =  52.3155
 Acceptance ratio <levels 1-2>     (%)  =  50.1169
 Diffusion constant           (Bohr^2)  = 1.0724E-02
 Correlation time              (steps)  = 3.3369E+00 +- 5.0048E-02
 Efficiency               (au^-2 s^-1)  = 6.1126E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.450215595067
  Standard error                        +/-           0.003257324864

  Kinetic energy KEI (used in Total) (au) =         110.016963116552
  Standard error                        +/-           0.204377491969

  Kinetic energy TI                  (au) =         109.731056032886
  Standard error                        +/-           0.158692505880

  Kinetic energy FISQ                (au) =         109.445148949221
  Standard error                        +/-           0.244259739988

  Potential energy                   (au) =        -243.091161277314
  Standard error                        +/-           0.204309473992

  e-e interaction                    (au) =          61.201857044571
  Standard error                        +/-           0.016949787533

  e-n interaction                    (au) =        -304.293018321884
  Standard error                        +/-           0.209143316759

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.129101912708
  Standard error                        +/-           0.213235999019

  Maximum distance from origin       (au) =           8.703376773321

  Particles affected per move       (%) :  99.9378


 Time taken in block    : : :       46.0537

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.446011498187 +/- 0.000991434874      No correction
 -109.446011498187 +/- 0.001810285381      Correlation time method
 -109.446011498186 +/- 0.001798902533      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.968222674627 +- 0.029133328565

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


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

 =================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 17
 =================================================

 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 113 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 1667
 Total number of configurations                        : 20004

 Stored VMC result suggests minimum energy of -114.978113866148 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               113
 No. of configurations (C)      :             20004
 ---------------------------------------------------
 Configuration storage          :           546 KiB
 Vectors of size C              :           338 KiB
 Matrices of size P^2           :           609 KiB
 ---------------------------------------------------
 Total memory required per node :          1.45 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.9855932E-01*    -4.06250452E-08    -3.72246216E-07    -8.51051328E-07
    -1.84541134E-06    -3.67658509E-06    -6.74789670E-06    -1.15274798E-05
    -1.85200578E-05     8.2045373E-01*     2.12237703E-06     2.44127956E-06
    -9.48905671E-08    -2.12281353E-06    -6.16356132E-06    -1.31574966E-05
    -2.42869758E-05    -4.09491531E-05    -6.47117170E-05 Bm  3.5829620E+00*
    -1.55300554E-07    -6.52147037E-08    -4.08633072E-08    -1.72967669E-08
    -6.10363542E-09 BP  4.9078065E+00*    -2.42516605E-09    -1.23130646E-09
    -1.14817167E-08    -3.99097914E-09    -6.58381358E-09    -2.55617128E-09
 BA  1.1000000E-08*     1.1000000E-08* Ju  4.4848598E+00*     3.79484833E-03
     1.30697637E-03    -2.28341400E-03     2.08752900E-03    -7.39200878E-04
     8.77521190E-05     9.18219707E-06    -1.97976131E-06     6.68687400E-03
     1.06616884E-03    -2.07330116E-03     2.05327610E-03    -7.79530957E-04
     1.02847298E-04     1.15887945E-05    -2.69255977E-06 JX  4.8854464E+00*
    -1.81265553E-02     2.14339335E-03    -2.86316213E-03     6.41543964E-03
    -3.45853456E-03     3.36588401E-04     1.37275937E-04    -2.57287801E-05
 Jf  2.9241780E+00*    -1.78991905E-04    -1.39454300E-03    -1.68745511E-04
     1.94499907E-03    -9.09325805E-04     4.17219947E-04     1.83737578E-03
    -1.30631355E-03    -1.67619380E-04    -6.86168188E-04     2.03719659E-03
    -4.58865004E-04    -2.58338435E-03     4.85058705E-04     2.40461981E-03
    -2.03759818E-04    -6.93381543E-05     4.54011989E-04    -5.18703423E-04
    -2.34087649E-04     2.27151737E-03    -7.64373800E-04     6.99165365E-05
     3.89563155E-04    -1.41053398E-04     7.33799634E-05    -6.98743532E-05
    -4.20049613E-03     1.74304394E-03     4.43068597E-03    -1.42288958E-03
     1.69480922E-04     5.16476344E-03     1.24204567E-03    -1.21448792E-03
    -7.83591798E-04     2.80726649E-03    -3.65232703E-04    -1.61458516E-03
     7.05873384E-04    -6.63624687E-04     3.30518082E-04    -7.75916909E-05
     1.98595480E-03    -2.17691629E-03     5.03034326E-04     3.31653346E-03
    -1.02456010E-03     2.15970279E-05     6.34779852E-04    -1.59095546E-04
     5.54222880E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.430699224261
                       Error (a.u.) : 9.805555771776440E-003
                    Variance (a.u.) : 1.92336307556434

 Computing derivatives.
  [CPU time: 1m elapsed, 19s remaining]
 Done. [total CPU time: 1m19s]

 Performing matrix algebra.
  Found 17 parameters with negligible derivatives.
  Found 17 singularities inverting S (stage 1).
  Found 17 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 11s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  8.92835185E-01    -4.06250452E-08    -3.77034600E-07    -8.67525254E-07
    -1.89319354E-06    -3.79596245E-06    -7.01166519E-06    -1.20548711E-05
    -1.94915329E-05     8.16732062E-01     2.44923323E-06     2.73784497E-06
    -9.57573285E-08    -2.15196556E-06    -6.27667555E-06    -1.34600203E-05
    -2.49586090E-05    -4.22733196E-05    -6.71087023E-05 Bm  3.58744223E+00
    -1.83446186E-07    -7.70630381E-08    -4.74203410E-08    -2.02018654E-08
    -7.15408750E-09 BP  4.91882209E+00    -2.75644580E-09    -1.37963601E-09
    -1.31063768E-08    -4.65464717E-09    -7.50299600E-09    -2.94670550E-09
 BA  1.10000000E-08     1.10000000E-08 Ju  4.48485978E+00     3.79484831E-03
     1.30697640E-03    -2.28341398E-03     2.08752902E-03    -7.39200870E-04
     8.77521223E-05     9.18219829E-06    -1.97976088E-06     6.68687402E-03
     1.06616882E-03    -2.07330119E-03     2.05327609E-03    -7.79530959E-04
     1.02847298E-04     1.15887949E-05    -2.69255953E-06 JX  4.88544636E+00
    -1.81265553E-02     2.14339348E-03    -2.86316209E-03     6.41543965E-03
    -3.45853456E-03     3.36588404E-04     1.37275939E-04    -2.57287797E-05
 Jf  2.92417797E+00    -1.78991901E-04    -1.39454300E-03    -1.68745516E-04
     1.94499905E-03    -9.09325821E-04     4.17219912E-04     1.83737578E-03
    -1.30631354E-03    -1.67619480E-04    -6.86168196E-04     2.03719658E-03
    -4.58865013E-04    -2.58338437E-03     4.85058700E-04     2.40461979E-03
    -2.03759829E-04    -6.93381694E-05     4.54011953E-04    -5.18703428E-04
    -2.34087677E-04     2.27151734E-03    -7.64373805E-04     6.99165335E-05
     3.89563140E-04    -1.41053402E-04     7.33799574E-05    -6.98743552E-05
    -4.20049614E-03     1.74304393E-03     4.43068591E-03    -1.42288961E-03
     1.69480872E-04     5.16476343E-03     1.24204562E-03    -1.21448790E-03
    -7.83591806E-04     2.80726648E-03    -3.65232713E-04    -1.61458517E-03
     7.05873380E-04    -6.63624717E-04     3.30518070E-04    -7.75917080E-05
     1.98595479E-03    -2.17691630E-03     5.03034295E-04     3.31653344E-03
    -1.02456010E-03     2.15970253E-05     6.34779835E-04    -1.59095551E-04
     5.54222807E-05

                      Energy (a.u.) : -109.430705120560
                       Error (a.u.) : 9.805264291298715E-003
                    Variance (a.u.) : 1.92324872927564

 Writing parameters to correlation.out.17.

 Criterion for convergence satisfied.


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

 ==========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 18
 ==========================================================


 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:  1.0571E-01
 Done. [total CPU time: 4s]

 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>        (%)  =  52.2263
 Acceptance ratio <levels 1-2>     (%)  =  50.0277
 Diffusion constant           (Bohr^2)  = 1.0844E-02
 Correlation time              (steps)  = 3.3976E+00 +- 4.9458E-02
 Efficiency               (au^-2 s^-1)  = 6.8348E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.454935970263
  Standard error                        +/-           0.003068259219

  Kinetic energy KEI (used in Total) (au) =         108.965741300435
  Standard error                        +/-           0.195409698152

  Kinetic energy TI                  (au) =         109.264192154385
  Standard error                        +/-           0.219203194932

  Kinetic energy FISQ                (au) =         109.562643008334
  Standard error                        +/-           0.394832886097

  Potential energy                   (au) =        -242.044659836392
  Standard error                        +/-           0.195319406370

  e-e interaction                    (au) =          61.134146477395
  Standard error                        +/-           0.017042406434

  e-n interaction                    (au) =        -303.178806313787
  Standard error                        +/-           0.201013138260

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.845239172505
  Standard error                        +/-           0.025179386577

  Maximum distance from origin       (au) =           9.954532344325

  Particles affected per move       (%) :  99.9364


 Time taken in block    : : :       46.6758


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

 Acceptance ratio <level 1>        (%)  =  52.2679
 Acceptance ratio <levels 1-2>     (%)  =  50.0660
 Diffusion constant           (Bohr^2)  = 1.0775E-02
 Correlation time              (steps)  = 3.3617E+00 +- 4.9220E-02
 Efficiency               (au^-2 s^-1)  = 6.3374E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.451784090536
  Standard error                        +/-           0.003085654110

  Kinetic energy KEI (used in Total) (au) =         108.766929430934
  Standard error                        +/-           0.202830271836

  Kinetic energy TI                  (au) =         109.068455591010
  Standard error                        +/-           0.210071697306

  Kinetic energy FISQ                (au) =         109.369981751085
  Standard error                        +/-           0.368208798000

  Potential energy                   (au) =        -241.842696087164
  Standard error                        +/-           0.202763962636

  e-e interaction                    (au) =          61.183491773691
  Standard error                        +/-           0.016819400564

  e-n interaction                    (au) =        -303.026187860854
  Standard error                        +/-           0.207967227134

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.923738122810
  Standard error                        +/-           0.043808176632

  Maximum distance from origin       (au) =           9.739028015968

  Particles affected per move       (%) :  99.9262


 Time taken in block    : : :       48.7998


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

 Acceptance ratio <level 1>        (%)  =  52.2414
 Acceptance ratio <levels 1-2>     (%)  =  50.0477
 Diffusion constant           (Bohr^2)  = 1.0784E-02
 Correlation time              (steps)  = 3.3326E+00 +- 4.9054E-02
 Efficiency               (au^-2 s^-1)  = 6.5818E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.445669709259
  Standard error                        +/-           0.003104237702

  Kinetic energy KEI (used in Total) (au) =         111.035373653903
  Standard error                        +/-           0.219378175871

  Kinetic energy TI                  (au) =         110.197874686690
  Standard error                        +/-           0.170383370402

  Kinetic energy FISQ                (au) =         109.360375719477
  Standard error                        +/-           0.262228727819

  Potential energy                   (au) =        -244.105025928855
  Standard error                        +/-           0.219285500186

  e-e interaction                    (au) =          61.143369259866
  Standard error                        +/-           0.016525054746

  e-n interaction                    (au) =        -305.248395188720
  Standard error                        +/-           0.224266304982

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.902543047938
  Standard error                        +/-           0.032613569674

  Maximum distance from origin       (au) =           8.439992609316

  Particles affected per move       (%) :  99.9304


 Time taken in block    : : :       47.9268


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

 Acceptance ratio <level 1>        (%)  =  52.2970
 Acceptance ratio <levels 1-2>     (%)  =  50.0925
 Diffusion constant           (Bohr^2)  = 1.0856E-02
 Correlation time              (steps)  = 3.4203E+00 +- 5.0386E-02
 Efficiency               (au^-2 s^-1)  = 6.6697E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.444235137427
  Standard error                        +/-           0.003027234844

  Kinetic energy KEI (used in Total) (au) =         108.442225631891
  Standard error                        +/-           0.191798930611

  Kinetic energy TI                  (au) =         108.922393698683
  Standard error                        +/-           0.185780771613

  Kinetic energy FISQ                (au) =         109.402561765475
  Standard error                        +/-           0.316874723697

  Potential energy                   (au) =        -241.510443335013
  Standard error                        +/-           0.191764992556

  e-e interaction                    (au) =          61.153461635583
  Standard error                        +/-           0.016918222955

  e-n interaction                    (au) =        -302.663904970594
  Standard error                        +/-           0.196951595168

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.856831626840
  Standard error                        +/-           0.025610548266

  Maximum distance from origin       (au) =           9.526806389269

  Particles affected per move       (%) :  99.9405


 Time taken in block    : : :       47.2168


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

 Acceptance ratio <level 1>        (%)  =  52.2734
 Acceptance ratio <levels 1-2>     (%)  =  50.0659
 Diffusion constant           (Bohr^2)  = 1.0817E-02
 Correlation time              (steps)  = 3.3256E+00 +- 4.8293E-02
 Efficiency               (au^-2 s^-1)  = 6.5431E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.443415279295
  Standard error                        +/-           0.003118940168

  Kinetic energy KEI (used in Total) (au) =         107.296529157168
  Standard error                        +/-           0.189802810636

  Kinetic energy TI                  (au) =         108.214121021118
  Standard error                        +/-           0.155876048959

  Kinetic energy FISQ                (au) =         109.131712885068
  Standard error                        +/-           0.246872942413

  Potential energy                   (au) =        -240.363927002156
  Standard error                        +/-           0.189761930058

  e-e interaction                    (au) =          61.126998930899
  Standard error                        +/-           0.016951283249

  e-n interaction                    (au) =        -301.490925933056
  Standard error                        +/-           0.194683831058

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.942865368730
  Standard error                        +/-           0.045997471318

  Maximum distance from origin       (au) =           8.394493892095

  Particles affected per move       (%) :  99.9419


 Time taken in block    : : :       47.3096


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

 Acceptance ratio <level 1>        (%)  =  52.2251
 Acceptance ratio <levels 1-2>     (%)  =  50.0267
 Diffusion constant           (Bohr^2)  = 1.0807E-02
 Correlation time              (steps)  = 3.4680E+00 +- 5.1129E-02
 Efficiency               (au^-2 s^-1)  = 6.6581E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.448171849073
  Standard error                        +/-           0.003087126366

  Kinetic energy KEI (used in Total) (au) =         109.021000712041
  Standard error                        +/-           0.202225403191

  Kinetic energy TI                  (au) =         109.080100451792
  Standard error                        +/-           0.138885345896

  Kinetic energy FISQ                (au) =         109.139200191542
  Standard error                        +/-           0.188888993387

  Potential energy                   (au) =        -242.093155126808
  Standard error                        +/-           0.202138106785

  e-e interaction                    (au) =          61.201767332250
  Standard error                        +/-           0.018506502998

  e-n interaction                    (au) =        -303.294922459057
  Standard error                        +/-           0.207372923624

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.881856512761
  Standard error                        +/-           0.033402169434

  Maximum distance from origin       (au) =           8.336052761597

  Particles affected per move       (%) :  99.9459


 Time taken in block    : : :       46.0283


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

 Acceptance ratio <level 1>        (%)  =  52.2714
 Acceptance ratio <levels 1-2>     (%)  =  50.0750
 Diffusion constant           (Bohr^2)  = 1.0785E-02
 Correlation time              (steps)  = 3.4890E+00 +- 5.1798E-02
 Efficiency               (au^-2 s^-1)  = 6.5304E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.446003743364
  Standard error                        +/-           0.003001945529

  Kinetic energy KEI (used in Total) (au) =         107.588551710096
  Standard error                        +/-           0.208799607294

  Kinetic energy TI                  (au) =         108.257930950456
  Standard error                        +/-           0.139837810130

  Kinetic energy FISQ                (au) =         108.927310190816
  Standard error                        +/-           0.187474599403

  Potential energy                   (au) =        -240.658538019153
  Standard error                        +/-           0.208794748270

  e-e interaction                    (au) =          61.068572590435
  Standard error                        +/-           0.016774071930

  e-n interaction                    (au) =        -301.727110609588
  Standard error                        +/-           0.214312608150

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.819720426617
  Standard error                        +/-           0.033573969064

  Maximum distance from origin       (au) =          10.312917030909

  Particles affected per move       (%) :  99.9436


 Time taken in block    : : :       48.2383


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

 Acceptance ratio <level 1>        (%)  =  52.2396
 Acceptance ratio <levels 1-2>     (%)  =  50.0335
 Diffusion constant           (Bohr^2)  = 1.0882E-02
 Correlation time              (steps)  = 3.4709E+00 +- 5.1500E-02
 Efficiency               (au^-2 s^-1)  = 6.6655E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.449970586876
  Standard error                        +/-           0.003051240630

  Kinetic energy KEI (used in Total) (au) =         109.657896230382
  Standard error                        +/-           0.199507566053

  Kinetic energy TI                  (au) =         109.655995423504
  Standard error                        +/-           0.240277549744

  Kinetic energy FISQ                (au) =         109.654094616627
  Standard error                        +/-           0.437599759113

  Potential energy                   (au) =        -242.731849382951
  Standard error                        +/-           0.199438105251

  e-e interaction                    (au) =          61.151521052064
  Standard error                        +/-           0.016729245294

  e-n interaction                    (au) =        -303.883370435015
  Standard error                        +/-           0.204499402603

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.873836549244
  Standard error                        +/-           0.035331838369

  Maximum distance from origin       (au) =           7.602286063105

  Particles affected per move       (%) :  99.9343


 Time taken in block    : : :       46.1348


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

 Acceptance ratio <level 1>        (%)  =  52.2574
 Acceptance ratio <levels 1-2>     (%)  =  50.0477
 Diffusion constant           (Bohr^2)  = 1.0850E-02
 Correlation time              (steps)  = 3.2716E+00 +- 4.7018E-02
 Efficiency               (au^-2 s^-1)  = 7.0470E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.448506539342
  Standard error                        +/-           0.003068405604

  Kinetic energy KEI (used in Total) (au) =         107.888080309893
  Standard error                        +/-           0.197834916877

  Kinetic energy TI                  (au) =         108.816776042878
  Standard error                        +/-           0.270203712679

  Kinetic energy FISQ                (au) =         109.745471775862
  Standard error                        +/-           0.503785073812

  Potential energy                   (au) =        -240.960569414930
  Standard error                        +/-           0.197817212192

  e-e interaction                    (au) =          61.058731290582
  Standard error                        +/-           0.016818225235

  e-n interaction                    (au) =        -302.019300705512
  Standard error                        +/-           0.202810234671

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.888815895268
  Standard error                        +/-           0.051372137821

  Maximum distance from origin       (au) =           8.710809285123

  Particles affected per move       (%) :  99.9351


 Time taken in block    : : :       45.9287


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

 Acceptance ratio <level 1>        (%)  =  52.2087
 Acceptance ratio <levels 1-2>     (%)  =  50.0044
 Diffusion constant           (Bohr^2)  = 1.0788E-02
 Correlation time              (steps)  = 3.3920E+00 +- 4.9828E-02
 Efficiency               (au^-2 s^-1)  = 6.6694E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.458305724145
  Standard error                        +/-           0.003097980190

  Kinetic energy KEI (used in Total) (au) =         108.989943494182
  Standard error                        +/-           0.188979581477

  Kinetic energy TI                  (au) =         109.362478889045
  Standard error                        +/-           0.290167872738

  Kinetic energy FISQ                (au) =         109.735014283908
  Standard error                        +/-           0.548761009178

  Potential energy                   (au) =        -242.072231784021
  Standard error                        +/-           0.188963680331

  e-e interaction                    (au) =          61.199330222137
  Standard error                        +/-           0.016827098707

  e-n interaction                    (au) =        -303.271562006158
  Standard error                        +/-           0.194095414182

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.921417185836
  Standard error                        +/-           0.046080179715

  Maximum distance from origin       (au) =           8.260668217988

  Particles affected per move       (%) :  99.9345


 Time taken in block    : : :       46.0117

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.449099862958 +/- 0.000971231167      No correction
 -109.449099862958 +/- 0.001788997119      Correlation time method
 -109.449099862959 +/- 0.001860698201      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.885686390855 +- 0.012139545223

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


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

 =================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 18
 =================================================

 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 113 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 1667
 Total number of configurations                        : 20004

 Stored VMC result suggests minimum energy of -115.089295777678 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               113
 No. of configurations (C)      :             20004
 ---------------------------------------------------
 Configuration storage          :           546 KiB
 Vectors of size C              :           338 KiB
 Matrices of size P^2           :           609 KiB
 ---------------------------------------------------
 Total memory required per node :          1.45 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  8.9283518E-01*    -4.06250452E-08    -3.77034600E-07    -8.67525254E-07
    -1.89319354E-06    -3.79596245E-06    -7.01166519E-06    -1.20548711E-05
    -1.94915329E-05     8.1673206E-01*     2.44923323E-06     2.73784497E-06
    -9.57573285E-08    -2.15196556E-06    -6.27667555E-06    -1.34600203E-05
    -2.49586090E-05    -4.22733196E-05    -6.71087023E-05 Bm  3.5874422E+00*
    -1.83446186E-07    -7.70630381E-08    -4.74203410E-08    -2.02018654E-08
    -7.15408750E-09 BP  4.9188221E+00*    -2.75644580E-09    -1.37963601E-09
    -1.31063768E-08    -4.65464717E-09    -7.50299600E-09    -2.94670550E-09
 BA  1.1000000E-08*     1.1000000E-08* Ju  4.4848598E+00*     3.79484831E-03
     1.30697640E-03    -2.28341398E-03     2.08752902E-03    -7.39200870E-04
     8.77521223E-05     9.18219829E-06    -1.97976088E-06     6.68687402E-03
     1.06616882E-03    -2.07330119E-03     2.05327609E-03    -7.79530959E-04
     1.02847298E-04     1.15887949E-05    -2.69255953E-06 JX  4.8854464E+00*
    -1.81265553E-02     2.14339348E-03    -2.86316209E-03     6.41543965E-03
    -3.45853456E-03     3.36588404E-04     1.37275939E-04    -2.57287797E-05
 Jf  2.9241780E+00*    -1.78991901E-04    -1.39454300E-03    -1.68745516E-04
     1.94499905E-03    -9.09325821E-04     4.17219912E-04     1.83737578E-03
    -1.30631354E-03    -1.67619480E-04    -6.86168196E-04     2.03719658E-03
    -4.58865013E-04    -2.58338437E-03     4.85058700E-04     2.40461979E-03
    -2.03759829E-04    -6.93381694E-05     4.54011953E-04    -5.18703428E-04
    -2.34087677E-04     2.27151734E-03    -7.64373805E-04     6.99165335E-05
     3.89563140E-04    -1.41053402E-04     7.33799574E-05    -6.98743552E-05
    -4.20049614E-03     1.74304393E-03     4.43068591E-03    -1.42288961E-03
     1.69480872E-04     5.16476343E-03     1.24204562E-03    -1.21448790E-03
    -7.83591806E-04     2.80726648E-03    -3.65232713E-04    -1.61458517E-03
     7.05873380E-04    -6.63624717E-04     3.30518070E-04    -7.75917080E-05
     1.98595479E-03    -2.17691630E-03     5.03034295E-04     3.31653344E-03
    -1.02456010E-03     2.15970253E-05     6.34779835E-04    -1.59095551E-04
     5.54222807E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.433233012259
                       Error (a.u.) : 9.997601130480536E-003
                    Variance (a.u.) : 1.99944037539717

 Computing derivatives.
  [CPU time: 1m elapsed, 20s remaining]
 Done. [total CPU time: 1m21s]

 Performing matrix algebra.
  Found 17 parameters with negligible derivatives.
  Found 17 singularities inverting S (stage 1).
  Found 17 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 11s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  1.03233135E+01    -4.06250452E-08    -2.82023675E-09    -5.61227143E-10
    -1.05926283E-10    -1.83688856E-11    -2.93450093E-12    -4.36342818E-13
    -6.10187685E-14     8.36070544E-01     6.33131102E-06     2.10164854E-05
    -9.13787863E-08    -2.00606667E-06    -5.71579189E-06    -1.19737208E-05
    -2.16890470E-05    -3.58858409E-05    -5.56509135E-05 Bm  3.08410428E+01
    -4.87735689E-08    -2.61332493E-09    -1.69368795E-10    -9.24540808E-12
    -5.11930185E-13 BP  8.05213447E+00    -1.72026490E-08    -4.98280562E-09
    -3.67066837E-08    -9.99847043E-09    -1.22897685E-08    -3.47586053E-09
 BA  1.10000000E-08     1.10000000E-08 Ju  4.48486586E+00     3.79496811E-03
     1.30694169E-03    -2.28358261E-03     2.08748480E-03    -7.39264059E-04
     8.77492368E-05     9.17707213E-06    -1.98064004E-06     6.68695928E-03
     1.06614593E-03    -2.07334245E-03     2.05315959E-03    -7.79518673E-04
     1.02822951E-04     1.15889568E-05    -2.69362451E-06 JX  4.88543122E+00
    -1.81263720E-02     2.14307220E-03    -2.86347403E-03     6.41537041E-03
    -3.45859746E-03     3.36591683E-04     1.37271799E-04    -2.57289811E-05
 Jf  2.92419151E+00    -1.79020460E-04    -1.39458921E-03    -1.68791899E-04
     1.94486487E-03    -9.09383229E-04     4.17140610E-04     1.83732951E-03
    -1.30638919E-03    -1.67469027E-04    -6.86197421E-04     2.03718287E-03
    -4.58902387E-04    -2.58340236E-03     4.85045154E-04     2.40461742E-03
    -2.03766366E-04    -6.93456098E-05     4.54045034E-04    -5.18709647E-04
    -2.34093906E-04     2.27150487E-03    -7.64373090E-04     6.99155391E-05
     3.89550646E-04    -1.41055202E-04     7.33776150E-05    -6.98951996E-05
    -4.20052854E-03     1.74301112E-03     4.43056794E-03    -1.42293107E-03
     1.69418353E-04     5.16471959E-03     1.24202879E-03    -1.21437528E-03
    -7.83618305E-04     2.80724749E-03    -3.65252736E-04    -1.61461197E-03
     7.05867236E-04    -6.63633169E-04     3.30509336E-04    -7.75955163E-05
     1.98597952E-03    -2.17693139E-03     5.03027504E-04     3.31651864E-03
    -1.02456384E-03     2.15945170E-05     6.34769967E-04    -1.59095881E-04
     5.54204739E-05

                      Energy (a.u.) : -109.433215146387
                       Error (a.u.) : 9.984219725948609E-003
                    Variance (a.u.) : 1.99409160929457

 Writing parameters to correlation.out.18.

 Criterion for convergence satisfied.


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

 ==========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 19
 ==========================================================


 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:  1.0504E-01
 Done. [total CPU time: 4s]

 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>        (%)  =  52.3217
 Acceptance ratio <levels 1-2>     (%)  =  50.1245
 Diffusion constant           (Bohr^2)  = 1.0811E-02
 Correlation time              (steps)  = 3.3073E+00 +- 4.8101E-02
 Efficiency               (au^-2 s^-1)  = 6.6897E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.431382110312
  Standard error                        +/-           0.003132087071

  Kinetic energy KEI (used in Total) (au) =         109.073810368133
  Standard error                        +/-           0.191290069567

  Kinetic energy TI                  (au) =         109.308511160680
  Standard error                        +/-           0.183836753949

  Kinetic energy FISQ                (au) =         109.543211953226
  Standard error                        +/-           0.313759959904

  Potential energy                   (au) =        -242.129175044138
  Standard error                        +/-           0.191255005027

  e-e interaction                    (au) =          61.084446714735
  Standard error                        +/-           0.016391757809

  e-n interaction                    (au) =        -303.213621758874
  Standard error                        +/-           0.196213070639

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.937977564504
  Standard error                        +/-           0.048093895367

  Maximum distance from origin       (au) =           8.866531687654

  Particles affected per move       (%) :  100.0000


 Time taken in block    : : :       46.6455


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

 Acceptance ratio <level 1>        (%)  =  52.3426
 Acceptance ratio <levels 1-2>     (%)  =  50.1374
 Diffusion constant           (Bohr^2)  = 1.0788E-02
 Correlation time              (steps)  = 3.2065E+00 +- 4.5502E-02
 Efficiency               (au^-2 s^-1)  = 6.9247E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.451553486988
  Standard error                        +/-           0.003072296781

  Kinetic energy KEI (used in Total) (au) =         107.639629647567
  Standard error                        +/-           0.194611013717

  Kinetic energy TI                  (au) =         108.595835246116
  Standard error                        +/-           0.166996511129

  Kinetic energy FISQ                (au) =         109.552040844665
  Standard error                        +/-           0.271500227021

  Potential energy                   (au) =        -240.715165700249
  Standard error                        +/-           0.194523250503

  e-e interaction                    (au) =          61.031774180885
  Standard error                        +/-           0.016900192255

  e-n interaction                    (au) =        -301.746939881134
  Standard error                        +/-           0.199980123276

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.883908710519
  Standard error                        +/-           0.034377465647

  Maximum distance from origin       (au) =           8.270743277048

  Particles affected per move       (%) :  100.0000


 Time taken in block    : : :       47.8135


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

 Acceptance ratio <level 1>        (%)  =  52.3092
 Acceptance ratio <levels 1-2>     (%)  =  50.1129
 Diffusion constant           (Bohr^2)  = 1.0793E-02
 Correlation time              (steps)  = 3.4000E+00 +- 4.9974E-02
 Efficiency               (au^-2 s^-1)  = 6.6203E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.448984137562
  Standard error                        +/-           0.003063095488

  Kinetic energy KEI (used in Total) (au) =         110.623815008982
  Standard error                        +/-           0.210561491285

  Kinetic energy TI                  (au) =         110.134467243342
  Standard error                        +/-           0.223294394491

  Kinetic energy FISQ                (au) =         109.645119477703
  Standard error                        +/-           0.395055196058

  Potential energy                   (au) =        -243.696781712237
  Standard error                        +/-           0.210520983347

  e-e interaction                    (au) =          61.223590992149
  Standard error                        +/-           0.016844614140

  e-n interaction                    (au) =        -304.920372704386
  Standard error                        +/-           0.216041840426

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.911463929947
  Standard error                        +/-           0.037927384946

  Maximum distance from origin       (au) =           9.908605185766

  Particles affected per move       (%) :  99.9992


 Time taken in block    : : :       46.4854


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

 Acceptance ratio <level 1>        (%)  =  52.3267
 Acceptance ratio <levels 1-2>     (%)  =  50.1200
 Diffusion constant           (Bohr^2)  = 1.0787E-02
 Correlation time              (steps)  = 3.3883E+00 +- 5.0942E-02
 Efficiency               (au^-2 s^-1)  = 6.4521E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.451634414841
  Standard error                        +/-           0.003160007265

  Kinetic energy KEI (used in Total) (au) =         109.902147234855
  Standard error                        +/-           0.216597062388

  Kinetic energy TI                  (au) =         109.303359097431
  Standard error                        +/-           0.129339501967

  Kinetic energy FISQ                (au) =         108.704570960007
  Standard error                        +/-           0.140849270183

  Potential energy                   (au) =        -242.977764215389
  Standard error                        +/-           0.216598244909

  e-e interaction                    (au) =          61.093220889030
  Standard error                        +/-           0.016453261937

  e-n interaction                    (au) =        -304.070985104418
  Standard error                        +/-           0.221011950033

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.960285109647
  Standard error                        +/-           0.161080652661

  Maximum distance from origin       (au) =           7.983757996969

  Particles affected per move       (%) :  100.0000


 Time taken in block    : : :       46.6699


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

 Acceptance ratio <level 1>        (%)  =  52.3348
 Acceptance ratio <levels 1-2>     (%)  =  50.1385
 Diffusion constant           (Bohr^2)  = 1.0754E-02
 Correlation time              (steps)  = 3.4454E+00 +- 5.1045E-02
 Efficiency               (au^-2 s^-1)  = 6.3209E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.450678308707
  Standard error                        +/-           0.003079889839

  Kinetic energy KEI (used in Total) (au) =         110.617697533930
  Standard error                        +/-           0.221701550500

  Kinetic energy TI                  (au) =         109.853899853822
  Standard error                        +/-           0.167944609925

  Kinetic energy FISQ                (au) =         109.090102173713
  Standard error                        +/-           0.252798975783

  Potential energy                   (au) =        -243.692358408329
  Standard error                        +/-           0.221598102549

  e-e interaction                    (au) =          61.154417847549
  Standard error                        +/-           0.016930192240

  e-n interaction                    (au) =        -304.846776255878
  Standard error                        +/-           0.226488580416

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.898454458659
  Standard error                        +/-           0.029526364549

  Maximum distance from origin       (au) =           9.212663911111

  Particles affected per move       (%) :  99.9998


 Time taken in block    : : :       48.3750


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

 Acceptance ratio <level 1>        (%)  =  52.3273
 Acceptance ratio <levels 1-2>     (%)  =  50.1226
 Diffusion constant           (Bohr^2)  = 1.0782E-02
 Correlation time              (steps)  = 3.3705E+00 +- 4.9292E-02
 Efficiency               (au^-2 s^-1)  = 6.9278E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.445156857000
  Standard error                        +/-           0.003034422504

  Kinetic energy KEI (used in Total) (au) =         109.741925637737
  Standard error                        +/-           0.216046029976

  Kinetic energy TI                  (au) =         109.409748775785
  Standard error                        +/-           0.154247451009

  Kinetic energy FISQ                (au) =         109.077571913834
  Standard error                        +/-           0.221343485402

  Potential energy                   (au) =        -242.811065060431
  Standard error                        +/-           0.215950756725

  e-e interaction                    (au) =          61.139920127089
  Standard error                        +/-           0.016610848420

  e-n interaction                    (au) =        -303.950985187520
  Standard error                        +/-           0.220571696707

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.846497441970
  Standard error                        +/-           0.047212346239

  Maximum distance from origin       (au) =           8.170848895549

  Particles affected per move       (%) :  100.0000


 Time taken in block    : : :       46.3877


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

 Acceptance ratio <level 1>        (%)  =  52.3316
 Acceptance ratio <levels 1-2>     (%)  =  50.1249
 Diffusion constant           (Bohr^2)  = 1.0779E-02
 Correlation time              (steps)  = 3.3887E+00 +- 4.9537E-02
 Efficiency               (au^-2 s^-1)  = 6.3629E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.452843305211
  Standard error                        +/-           0.003079650644

  Kinetic energy KEI (used in Total) (au) =         108.799120173091
  Standard error                        +/-           0.200523836353

  Kinetic energy TI                  (au) =         108.757634497964
  Standard error                        +/-           0.122295511933

  Kinetic energy FISQ                (au) =         108.716148822838
  Standard error                        +/-           0.143755801670

  Potential energy                   (au) =        -241.875946043996
  Standard error                        +/-           0.200407185673

  e-e interaction                    (au) =          61.138976314324
  Standard error                        +/-           0.016538908068

  e-n interaction                    (au) =        -303.014922358320
  Standard error                        +/-           0.205273203411

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.877712980712
  Standard error                        +/-           0.038775806714

  Maximum distance from origin       (au) =           8.222946374127

  Particles affected per move       (%) :  100.0000


 Time taken in block    : : :       49.3984


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

 Acceptance ratio <level 1>        (%)  =  52.3118
 Acceptance ratio <levels 1-2>     (%)  =  50.1044
 Diffusion constant           (Bohr^2)  = 1.0739E-02
 Correlation time              (steps)  = 3.2758E+00 +- 4.7755E-02
 Efficiency               (au^-2 s^-1)  = 6.6538E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.442408254128
  Standard error                        +/-           0.003160201965

  Kinetic energy KEI (used in Total) (au) =         110.839369793262
  Standard error                        +/-           0.211454188133

  Kinetic energy TI                  (au) =         109.989959449544
  Standard error                        +/-           0.146109519560

  Kinetic energy FISQ                (au) =         109.140549105826
  Standard error                        +/-           0.201379435396

  Potential energy                   (au) =        -243.905760613083
  Standard error                        +/-           0.211347137514

  e-e interaction                    (au) =          61.211895560891
  Standard error                        +/-           0.017106679214

  e-n interaction                    (au) =        -305.117656173973
  Standard error                        +/-           0.216800378357

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.967672618699
  Standard error                        +/-           0.119743648754

  Maximum distance from origin       (au) =           9.310322070389

  Particles affected per move       (%) :  99.9999


 Time taken in block    : : :       46.6338


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

 Acceptance ratio <level 1>        (%)  =  52.3241
 Acceptance ratio <levels 1-2>     (%)  =  50.1276
 Diffusion constant           (Bohr^2)  = 1.0761E-02
 Correlation time              (steps)  = 3.3466E+00 +- 4.9392E-02
 Efficiency               (au^-2 s^-1)  = 6.5178E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.452953104171
  Standard error                        +/-           0.003126509807

  Kinetic energy KEI (used in Total) (au) =         109.834748860434
  Standard error                        +/-           0.207033103283

  Kinetic energy TI                  (au) =         109.346975336388
  Standard error                        +/-           0.128776954258

  Kinetic energy FISQ                (au) =         108.859201812342
  Standard error                        +/-           0.152769375392

  Potential energy                   (au) =        -242.911684530300
  Standard error                        +/-           0.206995280136

  e-e interaction                    (au) =          61.135901809039
  Standard error                        +/-           0.016640550399

  e-n interaction                    (au) =        -304.047586339339
  Standard error                        +/-           0.211914902748

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.958535013458
  Standard error                        +/-           0.047863706402

  Maximum distance from origin       (au) =           8.368765604411

  Particles affected per move       (%) :  100.0000


 Time taken in block    : : :       46.8174


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

 Acceptance ratio <level 1>        (%)  =  52.3355
 Acceptance ratio <levels 1-2>     (%)  =  50.1322
 Diffusion constant           (Bohr^2)  = 1.0757E-02
 Correlation time              (steps)  = 3.4345E+00 +- 5.1132E-02
 Efficiency               (au^-2 s^-1)  = 6.8060E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.458164620689
  Standard error                        +/-           0.003067190451

  Kinetic energy KEI (used in Total) (au) =         109.230447364540
  Standard error                        +/-           0.203757469108

  Kinetic energy TI                  (au) =         109.254368938611
  Standard error                        +/-           0.146701833947

  Kinetic energy FISQ                (au) =         109.278290512681
  Standard error                        +/-           0.211262189668

  Potential energy                   (au) =        -242.312594550925
  Standard error                        +/-           0.203733735460

  e-e interaction                    (au) =          61.062890976706
  Standard error                        +/-           0.017410292147

  e-n interaction                    (au) =        -303.375485527628
  Standard error                        +/-           0.208847160898

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.842828776301
  Standard error                        +/-           0.030008598094

  Maximum distance from origin       (au) =           7.868316070064

  Particles affected per move       (%) :  100.0000


 Time taken in block    : : :       46.4297

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.448575859961 +/- 0.000979625026      No correction
 -109.448575859961 +/- 0.001794707696      Correlation time method
 -109.448575859961 +/- 0.001934207223      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.908533660442 +- 0.014672275865

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


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

 =================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 19
 =================================================

 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 113 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 1667
 Total number of configurations                        : 20004

 Stored VMC result suggests minimum energy of -115.183273954516 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               113
 No. of configurations (C)      :             20004
 ---------------------------------------------------
 Configuration storage          :           546 KiB
 Vectors of size C              :           338 KiB
 Matrices of size P^2           :           609 KiB
 ---------------------------------------------------
 Total memory required per node :          1.45 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  1.0323314E+01*    -4.06250452E-08    -2.82023675E-09    -5.61227143E-10
    -1.05926283E-10    -1.83688856E-11    -2.93450093E-12    -4.36342818E-13
    -6.10187685E-14     8.3607054E-01*     6.33131102E-06     2.10164854E-05
    -9.13787863E-08    -2.00606667E-06    -5.71579189E-06    -1.19737208E-05
    -2.16890470E-05    -3.58858409E-05    -5.56509135E-05 Bm  3.0841043E+01*
    -4.87735689E-08    -2.61332493E-09    -1.69368795E-10    -9.24540808E-12
    -5.11930185E-13 BP  8.0521345E+00*    -1.72026490E-08    -4.98280562E-09
    -3.67066837E-08    -9.99847043E-09    -1.22897685E-08    -3.47586053E-09
 BA  1.1000000E-08*     1.1000000E-08* Ju  4.4848659E+00*     3.79496811E-03
     1.30694169E-03    -2.28358261E-03     2.08748480E-03    -7.39264059E-04
     8.77492368E-05     9.17707213E-06    -1.98064004E-06     6.68695928E-03
     1.06614593E-03    -2.07334245E-03     2.05315959E-03    -7.79518673E-04
     1.02822951E-04     1.15889568E-05    -2.69362451E-06 JX  4.8854312E+00*
    -1.81263720E-02     2.14307220E-03    -2.86347403E-03     6.41537041E-03
    -3.45859746E-03     3.36591683E-04     1.37271799E-04    -2.57289811E-05
 Jf  2.9241915E+00*    -1.79020460E-04    -1.39458921E-03    -1.68791899E-04
     1.94486487E-03    -9.09383229E-04     4.17140610E-04     1.83732951E-03
    -1.30638919E-03    -1.67469027E-04    -6.86197421E-04     2.03718287E-03
    -4.58902387E-04    -2.58340236E-03     4.85045154E-04     2.40461742E-03
    -2.03766366E-04    -6.93456098E-05     4.54045034E-04    -5.18709647E-04
    -2.34093906E-04     2.27150487E-03    -7.64373090E-04     6.99155391E-05
     3.89550646E-04    -1.41055202E-04     7.33776150E-05    -6.98951996E-05
    -4.20052854E-03     1.74301112E-03     4.43056794E-03    -1.42293107E-03
     1.69418353E-04     5.16471959E-03     1.24202879E-03    -1.21437528E-03
    -7.83618305E-04     2.80724749E-03    -3.65252736E-04    -1.61461197E-03
     7.05867236E-04    -6.63633169E-04     3.30509336E-04    -7.75955163E-05
     1.98597952E-03    -2.17693139E-03     5.03027504E-04     3.31651864E-03
    -1.02456384E-03     2.15945170E-05     6.34769967E-04    -1.59095881E-04
     5.54204739E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.448689982975
                       Error (a.u.) : 1.013639444513348E-002
                    Variance (a.u.) : 2.05534083291604

 Computing derivatives.
  [CPU time: 1m elapsed, 19s remaining]
 Done. [total CPU time: 1m20s]

 Performing matrix algebra.
  Found 13 parameters with negligible derivatives.
  Found 13 singularities inverting S (stage 1).
  Found 13 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 11s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  9.90452349E+00    -4.05900693E-08    -3.24281287E-09    -6.99576684E-10
    -1.32042567E-10    -2.68429457E-11    -5.32131166E-12    -5.83077848E-13
    -8.49860567E-14     8.33696408E-01     6.73800903E-06     2.16597454E-05
    -9.18999703E-08    -2.02325369E-06    -5.78117851E-06    -1.21451838E-05
    -2.20622818E-05    -3.66073319E-05    -5.69314493E-05 Bm  3.05327090E+01
    -5.09690516E-08    -2.92944809E-09    -1.91907630E-10    -9.72175476E-12
    -5.43742186E-13 BP  8.04474336E+00    -1.73813006E-08    -5.04981495E-09
    -3.71201268E-08    -1.01418658E-08    -1.24731436E-08    -3.53775741E-09
 BA  1.10000000E-08     1.10000000E-08 Ju  4.48486587E+00     3.79496817E-03
     1.30694170E-03    -2.28358260E-03     2.08748482E-03    -7.39264051E-04
     8.77492403E-05     9.17707339E-06    -1.98063963E-06     6.68695934E-03
     1.06614594E-03    -2.07334244E-03     2.05315960E-03    -7.79518665E-04
     1.02822955E-04     1.15889582E-05    -2.69362408E-06 JX  4.88543120E+00
    -1.81263719E-02     2.14307235E-03    -2.86347394E-03     6.41537044E-03
    -3.45859745E-03     3.36591687E-04     1.37271800E-04    -2.57289809E-05
 Jf  2.92419152E+00    -1.79020470E-04    -1.39458922E-03    -1.68791899E-04
     1.94486487E-03    -9.09383222E-04     4.17140632E-04     1.83732951E-03
    -1.30638921E-03    -1.67469052E-04    -6.86197431E-04     2.03718287E-03
    -4.58902387E-04    -2.58340236E-03     4.85045155E-04     2.40461743E-03
    -2.03766361E-04    -6.93456021E-05     4.54045003E-04    -5.18709649E-04
    -2.34093922E-04     2.27150488E-03    -7.64373089E-04     6.99155392E-05
     3.89550650E-04    -1.41055200E-04     7.33776177E-05    -6.98952098E-05
    -4.20052854E-03     1.74301112E-03     4.43056791E-03    -1.42293108E-03
     1.69418345E-04     5.16471958E-03     1.24202873E-03    -1.21437532E-03
    -7.83618318E-04     2.80724749E-03    -3.65252738E-04    -1.61461197E-03
     7.05867236E-04    -6.63633180E-04     3.30509333E-04    -7.75955194E-05
     1.98597947E-03    -2.17693140E-03     5.03027472E-04     3.31651864E-03
    -1.02456384E-03     2.15945159E-05     6.34769962E-04    -1.59095882E-04
     5.54204728E-05

                      Energy (a.u.) : -109.448692170001
                       Error (a.u.) : 1.013640088674330E-002
                    Variance (a.u.) : 2.05534344522715

 Writing parameters to correlation.out.19.

 Criterion for convergence satisfied.


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

 ==========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 20
 ==========================================================


 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:  1.0501E-01
 Done. [total CPU time: 4s]

 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>        (%)  =  52.2990
 Acceptance ratio <levels 1-2>     (%)  =  50.1079
 Diffusion constant           (Bohr^2)  = 1.0757E-02
 Correlation time              (steps)  = 3.4902E+00 +- 5.1581E-02
 Efficiency               (au^-2 s^-1)  = 6.6518E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.456985322037
  Standard error                        +/-           0.003001338982

  Kinetic energy KEI (used in Total) (au) =         108.755736723459
  Standard error                        +/-           0.196345695512

  Kinetic energy TI                  (au) =         108.886463840497
  Standard error                        +/-           0.137832698476

  Kinetic energy FISQ                (au) =         109.017190957535
  Standard error                        +/-           0.193803651509

  Potential energy                   (au) =        -241.836704611191
  Standard error                        +/-           0.196311605591

  e-e interaction                    (au) =          61.103227913264
  Standard error                        +/-           0.016576060787

  e-n interaction                    (au) =        -302.939932524454
  Standard error                        +/-           0.201728910590

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.828517144809
  Standard error                        +/-           0.024337668796

  Maximum distance from origin       (au) =           9.229064068656

  Particles affected per move       (%) :  99.9999


 Time taken in block    : : :       47.1133


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

 Acceptance ratio <level 1>        (%)  =  52.3425
 Acceptance ratio <levels 1-2>     (%)  =  50.1479
 Diffusion constant           (Bohr^2)  = 1.0776E-02
 Correlation time              (steps)  = 3.4351E+00 +- 5.0859E-02
 Efficiency               (au^-2 s^-1)  = 6.1974E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.446541276121
  Standard error                        +/-           0.003024159286

  Kinetic energy KEI (used in Total) (au) =         108.055954033199
  Standard error                        +/-           0.205836422782

  Kinetic energy TI                  (au) =         108.632315078722
  Standard error                        +/-           0.174495621447

  Kinetic energy FISQ                (au) =         109.208676124246
  Standard error                        +/-           0.280316444780

  Potential energy                   (au) =        -241.126477875014
  Standard error                        +/-           0.205752225861

  e-e interaction                    (au) =          61.049415352961
  Standard error                        +/-           0.017037583164

  e-n interaction                    (au) =        -302.175893227976
  Standard error                        +/-           0.210724571615

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.850434549238
  Standard error                        +/-           0.026811070245

  Maximum distance from origin       (au) =           8.544612252863

  Particles affected per move       (%) :  100.0000


 Time taken in block    : : :       50.7715


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

 Acceptance ratio <level 1>        (%)  =  52.3094
 Acceptance ratio <levels 1-2>     (%)  =  50.1103
 Diffusion constant           (Bohr^2)  = 1.0782E-02
 Correlation time              (steps)  = 3.2083E+00 +- 4.6430E-02
 Efficiency               (au^-2 s^-1)  = 6.8155E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.443235422230
  Standard error                        +/-           0.003142746257

  Kinetic energy KEI (used in Total) (au) =         108.647126807151
  Standard error                        +/-           0.188037494892

  Kinetic energy TI                  (au) =         108.913529945532
  Standard error                        +/-           0.220741796796

  Kinetic energy FISQ                (au) =         109.179933083913
  Standard error                        +/-           0.397253653021

  Potential energy                   (au) =        -241.714344795076
  Standard error                        +/-           0.187916143362

  e-e interaction                    (au) =          61.137703279438
  Standard error                        +/-           0.016721752859

  e-n interaction                    (au) =        -302.852048074514
  Standard error                        +/-           0.193469560859

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.971100338114
  Standard error                        +/-           0.057115962136

  Maximum distance from origin       (au) =           8.643068377251

  Particles affected per move       (%) :  100.0000


 Time taken in block    : : :       46.4043


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

 Acceptance ratio <level 1>        (%)  =  52.3189
 Acceptance ratio <levels 1-2>     (%)  =  50.1211
 Diffusion constant           (Bohr^2)  = 1.0740E-02
 Correlation time              (steps)  = 3.3111E+00 +- 4.7762E-02
 Efficiency               (au^-2 s^-1)  = 6.6738E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.453708073095
  Standard error                        +/-           0.003106780863

  Kinetic energy KEI (used in Total) (au) =         109.025209159714
  Standard error                        +/-           0.197913206992

  Kinetic energy TI                  (au) =         109.575495526748
  Standard error                        +/-           0.278557450723

  Kinetic energy FISQ                (au) =         110.125781893780
  Standard error                        +/-           0.520548920618

  Potential energy                   (au) =        -242.102899798503
  Standard error                        +/-           0.197849914594

  e-e interaction                    (au) =          61.201822156349
  Standard error                        +/-           0.016727889767

  e-n interaction                    (au) =        -303.304721954852
  Standard error                        +/-           0.202639136832

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.942349139251
  Standard error                        +/-           0.047285340593

  Maximum distance from origin       (au) =           8.623457947246

  Particles affected per move       (%) :  100.0000


 Time taken in block    : : :       46.5986


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

 Acceptance ratio <level 1>        (%)  =  52.3166
 Acceptance ratio <levels 1-2>     (%)  =  50.1153
 Diffusion constant           (Bohr^2)  = 1.0761E-02
 Correlation time              (steps)  = 3.3895E+00 +- 4.9368E-02
 Efficiency               (au^-2 s^-1)  = 6.6773E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.447797122330
  Standard error                        +/-           0.003029686952

  Kinetic energy KEI (used in Total) (au) =         109.678490249570
  Standard error                        +/-           0.206067730077

  Kinetic energy TI                  (au) =         109.505981153463
  Standard error                        +/-           0.167201568624

  Kinetic energy FISQ                (au) =         109.333472057355
  Standard error                        +/-           0.264055521183

  Potential energy                   (au) =        -242.750269937595
  Standard error                        +/-           0.206124173689

  e-e interaction                    (au) =          61.147623029862
  Standard error                        +/-           0.016784110222

  e-n interaction                    (au) =        -303.897892967457
  Standard error                        +/-           0.211234195852

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.855088584319
  Standard error                        +/-           0.023538966299

  Maximum distance from origin       (au) =           8.656070358595

  Particles affected per move       (%) :  100.0000


 Time taken in block    : : :       47.6367


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

 Acceptance ratio <level 1>        (%)  =  52.3198
 Acceptance ratio <levels 1-2>     (%)  =  50.1188
 Diffusion constant           (Bohr^2)  = 1.0728E-02
 Correlation time              (steps)  = 3.2775E+00 +- 4.8039E-02
 Efficiency               (au^-2 s^-1)  = 6.5179E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.442590266899
  Standard error                        +/-           0.003177963572

  Kinetic energy KEI (used in Total) (au) =         109.517435916282
  Standard error                        +/-           0.200282475790

  Kinetic energy TI                  (au) =         109.287099562610
  Standard error                        +/-           0.139161059689

  Kinetic energy FISQ                (au) =         109.056763208938
  Standard error                        +/-           0.191149187100

  Potential energy                   (au) =        -242.584008748876
  Standard error                        +/-           0.200216543654

  e-e interaction                    (au) =          61.115543983961
  Standard error                        +/-           0.016447631785

  e-n interaction                    (au) =        -303.699552732836
  Standard error                        +/-           0.205429983218

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.016545479129
  Standard error                        +/-           0.096769812117

  Maximum distance from origin       (au) =           9.684543480755

  Particles affected per move       (%) :  99.9999


 Time taken in block    : : :       46.4277


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

 Acceptance ratio <level 1>        (%)  =  52.3382
 Acceptance ratio <levels 1-2>     (%)  =  50.1312
 Diffusion constant           (Bohr^2)  = 1.0753E-02
 Correlation time              (steps)  = 3.3107E+00 +- 4.7658E-02
 Efficiency               (au^-2 s^-1)  = 6.8509E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.444014624125
  Standard error                        +/-           0.003092866082

  Kinetic energy KEI (used in Total) (au) =         110.391867722355
  Standard error                        +/-           0.201555671212

  Kinetic energy TI                  (au) =         109.822612539918
  Standard error                        +/-           0.135999932976

  Kinetic energy FISQ                (au) =         109.253357357482
  Standard error                        +/-           0.186834056456

  Potential energy                   (au) =        -243.459864912174
  Standard error                        +/-           0.201567004592

  e-e interaction                    (au) =          61.180364783127
  Standard error                        +/-           0.016886285236

  e-n interaction                    (au) =        -304.640229695300
  Standard error                        +/-           0.206514958685

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.901317998337
  Standard error                        +/-           0.026197681546

  Maximum distance from origin       (au) =           8.146062557811

  Particles affected per move       (%) :  100.0000


 Time taken in block    : : :       46.3789


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

 Acceptance ratio <level 1>        (%)  =  52.2910
 Acceptance ratio <levels 1-2>     (%)  =  50.0829
 Diffusion constant           (Bohr^2)  = 1.0779E-02
 Correlation time              (steps)  = 3.3685E+00 +- 4.9551E-02
 Efficiency               (au^-2 s^-1)  = 6.5164E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.446598989719
  Standard error                        +/-           0.003155261674

  Kinetic energy KEI (used in Total) (au) =         112.073139333232
  Standard error                        +/-           0.220453842385

  Kinetic energy TI                  (au) =         110.705869785560
  Standard error                        +/-           0.164284477378

  Kinetic energy FISQ                (au) =         109.338600237888
  Standard error                        +/-           0.241890228967

  Potential energy                   (au) =        -245.143720888643
  Standard error                        +/-           0.220424195848

  e-e interaction                    (au) =          61.144364711644
  Standard error                        +/-           0.016566884503

  e-n interaction                    (au) =        -306.288085600287
  Standard error                        +/-           0.225411162378

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.965556771387
  Standard error                        +/-           0.047375986321

  Maximum distance from origin       (au) =           8.176395568625

  Particles affected per move       (%) :  100.0000


 Time taken in block    : : :       46.3564


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

 Acceptance ratio <level 1>        (%)  =  52.2934
 Acceptance ratio <levels 1-2>     (%)  =  50.0847
 Diffusion constant           (Bohr^2)  = 1.0725E-02
 Correlation time              (steps)  = 3.2443E+00 +- 4.6708E-02
 Efficiency               (au^-2 s^-1)  = 6.7844E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.443440321030
  Standard error                        +/-           0.003131919664

  Kinetic energy KEI (used in Total) (au) =         110.120425769216
  Standard error                        +/-           0.202350483111

  Kinetic energy TI                  (au) =         109.779551546335
  Standard error                        +/-           0.157067358874

  Kinetic energy FISQ                (au) =         109.438677323452
  Standard error                        +/-           0.242661133296

  Potential energy                   (au) =        -243.187848655941
  Standard error                        +/-           0.202336876079

  e-e interaction                    (au) =          61.163594930475
  Standard error                        +/-           0.016401771121

  e-n interaction                    (au) =        -304.351443586416
  Standard error                        +/-           0.207232350272

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.947653766213
  Standard error                        +/-           0.053102233005

  Maximum distance from origin       (au) =           8.691517879675

  Particles affected per move       (%) :  100.0000


 Time taken in block    : : :       46.6543


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

 Acceptance ratio <level 1>        (%)  =  52.3067
 Acceptance ratio <levels 1-2>     (%)  =  50.1161
 Diffusion constant           (Bohr^2)  = 1.0761E-02
 Correlation time              (steps)  = 3.3987E+00 +- 4.9867E-02
 Efficiency               (au^-2 s^-1)  = 6.8397E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.450920763755
  Standard error                        +/-           0.003031985697

  Kinetic energy KEI (used in Total) (au) =         108.282247835711
  Standard error                        +/-           0.197115379823

  Kinetic energy TI                  (au) =         108.663536324779
  Standard error                        +/-           0.130208229941

  Kinetic energy FISQ                (au) =         109.044824813848
  Standard error                        +/-           0.168093548517

  Potential energy                   (au) =        -241.357151165160
  Standard error                        +/-           0.197070200762

  e-e interaction                    (au) =          61.132244532982
  Standard error                        +/-           0.016623693793

  e-n interaction                    (au) =        -302.489395698140
  Standard error                        +/-           0.201863733546

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.857991194810
  Standard error                        +/-           0.029974244386

  Maximum distance from origin       (au) =           8.022771938602

  Particles affected per move       (%) :  100.0000


 Time taken in block    : : :       46.3066

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.447583218134 +/- 0.000977164068      No correction
 -109.447583218134 +/- 0.001786738857      Correlation time method
 -109.447583218135 +/- 0.001843382042      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.913655496561 +- 0.020134394788

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


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

 =================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 20
 =================================================

 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 113 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 1667
 Total number of configurations                        : 20004

 Stored VMC result suggests minimum energy of -114.753751931360 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :               113
 No. of configurations (C)      :             20004
 ---------------------------------------------------
 Configuration storage          :           546 KiB
 Vectors of size C              :           338 KiB
 Matrices of size P^2           :           609 KiB
 ---------------------------------------------------
 Total memory required per node :          1.45 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Be  9.9045235E+00*    -4.05900693E-08    -3.24281287E-09    -6.99576684E-10
    -1.32042567E-10    -2.68429457E-11    -5.32131166E-12    -5.83077848E-13
    -8.49860567E-14     8.3369641E-01*     6.73800903E-06     2.16597454E-05
    -9.18999703E-08    -2.02325369E-06    -5.78117851E-06    -1.21451838E-05
    -2.20622818E-05    -3.66073319E-05    -5.69314493E-05 Bm  3.0532709E+01*
    -5.09690516E-08    -2.92944809E-09    -1.91907630E-10    -9.72175476E-12
    -5.43742186E-13 BP  8.0447434E+00*    -1.73813006E-08    -5.04981495E-09
    -3.71201268E-08    -1.01418658E-08    -1.24731436E-08    -3.53775741E-09
 BA  1.1000000E-08*     1.1000000E-08* Ju  4.4848659E+00*     3.79496817E-03
     1.30694170E-03    -2.28358260E-03     2.08748482E-03    -7.39264051E-04
     8.77492403E-05     9.17707339E-06    -1.98063963E-06     6.68695934E-03
     1.06614594E-03    -2.07334244E-03     2.05315960E-03    -7.79518665E-04
     1.02822955E-04     1.15889582E-05    -2.69362408E-06 JX  4.8854312E+00*
    -1.81263719E-02     2.14307235E-03    -2.86347394E-03     6.41537044E-03
    -3.45859745E-03     3.36591687E-04     1.37271800E-04    -2.57289809E-05
 Jf  2.9241915E+00*    -1.79020470E-04    -1.39458922E-03    -1.68791899E-04
     1.94486487E-03    -9.09383222E-04     4.17140632E-04     1.83732951E-03
    -1.30638921E-03    -1.67469052E-04    -6.86197431E-04     2.03718287E-03
    -4.58902387E-04    -2.58340236E-03     4.85045155E-04     2.40461743E-03
    -2.03766361E-04    -6.93456021E-05     4.54045003E-04    -5.18709649E-04
    -2.34093922E-04     2.27150488E-03    -7.64373089E-04     6.99155392E-05
     3.89550650E-04    -1.41055200E-04     7.33776177E-05    -6.98952098E-05
    -4.20052854E-03     1.74301112E-03     4.43056791E-03    -1.42293108E-03
     1.69418345E-04     5.16471958E-03     1.24202873E-03    -1.21437532E-03
    -7.83618318E-04     2.80724749E-03    -3.65252738E-04    -1.61461197E-03
     7.05867236E-04    -6.63633180E-04     3.30509333E-04    -7.75955194E-05
     1.98597947E-03    -2.17693140E-03     5.03027472E-04     3.31651864E-03
    -1.02456384E-03     2.15945159E-05     6.34769962E-04    -1.59095882E-04
     5.54204728E-05
    [*] : shallow parameters

                      Energy (a.u.) : -109.443562661967
                       Error (a.u.) : 9.386238527502802E-003
                    Variance (a.u.) : 1.76238187979834

 Computing derivatives.
  [CPU time: 1m elapsed, 23s remaining]
 Done. [total CPU time: 1m27s]

 Performing matrix algebra.
  Found 13 parameters with negligible derivatives.
  Found 13 singularities inverting S (stage 1).
  Found 13 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 11s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Be  9.90452349E+00    -4.05900693E-08    -3.24281287E-09    -6.99576684E-10
    -1.32042567E-10    -2.68429457E-11    -5.32131166E-12    -5.83077848E-13
    -8.49860567E-14     8.33696408E-01     6.73800903E-06     2.16597454E-05
    -9.18999703E-08    -2.02325369E-06    -5.78117851E-06    -1.21451838E-05
    -2.20622818E-05    -3.66073319E-05    -5.69314493E-05 Bm  3.05327090E+01
    -5.09690516E-08    -2.92944809E-09    -1.91907630E-10    -9.72175476E-12
    -5.43742186E-13 BP  8.04474336E+00    -1.73813006E-08    -5.04981495E-09
    -3.71201268E-08    -1.01418658E-08    -1.24731436E-08    -3.53775741E-09
 BA  1.10000000E-08     1.10000000E-08 Ju  4.48486587E+00     3.79496817E-03
     1.30694170E-03    -2.28358260E-03     2.08748482E-03    -7.39264051E-04
     8.77492403E-05     9.17707339E-06    -1.98063963E-06     6.68695934E-03
     1.06614594E-03    -2.07334244E-03     2.05315960E-03    -7.79518665E-04
     1.02822955E-04     1.15889582E-05    -2.69362408E-06 JX  4.88543120E+00
    -1.81263719E-02     2.14307235E-03    -2.86347394E-03     6.41537044E-03
    -3.45859745E-03     3.36591687E-04     1.37271800E-04    -2.57289809E-05
 Jf  2.92419152E+00    -1.79020470E-04    -1.39458922E-03    -1.68791899E-04
     1.94486487E-03    -9.09383222E-04     4.17140632E-04     1.83732951E-03
    -1.30638921E-03    -1.67469052E-04    -6.86197431E-04     2.03718287E-03
    -4.58902387E-04    -2.58340236E-03     4.85045155E-04     2.40461743E-03
    -2.03766361E-04    -6.93456021E-05     4.54045003E-04    -5.18709649E-04
    -2.34093922E-04     2.27150488E-03    -7.64373089E-04     6.99155392E-05
     3.89550650E-04    -1.41055200E-04     7.33776177E-05    -6.98952098E-05
    -4.20052854E-03     1.74301112E-03     4.43056791E-03    -1.42293108E-03
     1.69418345E-04     5.16471958E-03     1.24202873E-03    -1.21437532E-03
    -7.83618318E-04     2.80724749E-03    -3.65252738E-04    -1.61461197E-03
     7.05867236E-04    -6.63633180E-04     3.30509333E-04    -7.75955194E-05
     1.98597947E-03    -2.17693140E-03     5.03027472E-04     3.31651864E-03
    -1.02456384E-03     2.15945159E-05     6.34769962E-04    -1.59095882E-04
     5.54204728E-05

                      Energy (a.u.) : -109.443562661967
                       Error (a.u.) : 9.386238527502802E-003
                    Variance (a.u.) : 1.76238187979834

 Writing parameters to correlation.out.20.

 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:  1.0644E-01
 Done. [total CPU time: 4s]

 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>        (%)  =  52.1603
 Acceptance ratio <levels 1-2>     (%)  =  49.9646
 Diffusion constant           (Bohr^2)  = 1.0885E-02
 Correlation time              (steps)  = 3.4370E+00 +- 5.0655E-02
 Efficiency               (au^-2 s^-1)  = 6.5973E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.446180020265
  Standard error                        +/-           0.003071686677

  Kinetic energy KEI (used in Total) (au) =         110.999484597007
  Standard error                        +/-           0.215347933697

  Kinetic energy TI                  (au) =         110.110147219265
  Standard error                        +/-           0.182601077606

  Kinetic energy FISQ                (au) =         109.220809841522
  Standard error                        +/-           0.296413003479

  Potential energy                   (au) =        -244.069647182966
  Standard error                        +/-           0.215261142880

  e-e interaction                    (au) =          61.084270390984
  Standard error                        +/-           0.016729239960

  e-n interaction                    (au) =        -305.153917573950
  Standard error                        +/-           0.219901319507

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.858958907831
  Standard error                        +/-           0.024712296418

  Maximum distance from origin       (au) =           9.506882232175

  Particles affected per move       (%) :  99.9998


 Time taken in block    : : :       47.4492


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

 Acceptance ratio <level 1>        (%)  =  52.1505
 Acceptance ratio <levels 1-2>     (%)  =  49.9400
 Diffusion constant           (Bohr^2)  = 1.0876E-02
 Correlation time              (steps)  = 3.4629E+00 +- 5.1524E-02
 Efficiency               (au^-2 s^-1)  = 6.5556E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.444954564232
  Standard error                        +/-           0.003029181415

  Kinetic energy KEI (used in Total) (au) =         108.561224821802
  Standard error                        +/-           0.217452312907

  Kinetic energy TI                  (au) =         108.931523403803
  Standard error                        +/-           0.160224820210

  Kinetic energy FISQ                (au) =         109.301821985804
  Standard error                        +/-           0.234730607801

  Potential energy                   (au) =        -241.630161951727
  Standard error                        +/-           0.217488254312

  e-e interaction                    (au) =          61.127847771369
  Standard error                        +/-           0.016874333103

  e-n interaction                    (au) =        -302.758009723095
  Standard error                        +/-           0.222755865518

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.831838284691
  Standard error                        +/-           0.021347362907

  Maximum distance from origin       (au) =           8.612243669560

  Particles affected per move       (%) :  100.0000


 Time taken in block    : : :       48.0957


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

 Acceptance ratio <level 1>        (%)  =  52.1375
 Acceptance ratio <levels 1-2>     (%)  =  49.9312
 Diffusion constant           (Bohr^2)  = 1.0840E-02
 Correlation time              (steps)  = 3.3675E+00 +- 4.9074E-02
 Efficiency               (au^-2 s^-1)  = 6.7927E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.444746085493
  Standard error                        +/-           0.003071511264

  Kinetic energy KEI (used in Total) (au) =         108.914738442483
  Standard error                        +/-           0.208040499689

  Kinetic energy TI                  (au) =         109.043546278981
  Standard error                        +/-           0.146691863897

  Kinetic energy FISQ                (au) =         109.172354115479
  Standard error                        +/-           0.208471716984

  Potential energy                   (au) =        -241.983467093670
  Standard error                        +/-           0.207979024408

  e-e interaction                    (au) =          61.133816336864
  Standard error                        +/-           0.016688240184

  e-n interaction                    (au) =        -303.117283430532
  Standard error                        +/-           0.213266685097

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.884374773009
  Standard error                        +/-           0.033123632637

  Maximum distance from origin       (au) =           8.418275558146

  Particles affected per move       (%) :  100.0000


 Time taken in block    : : :       46.3994


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

 Acceptance ratio <level 1>        (%)  =  52.1372
 Acceptance ratio <levels 1-2>     (%)  =  49.9309
 Diffusion constant           (Bohr^2)  = 1.0894E-02
 Correlation time              (steps)  = 3.4051E+00 +- 5.0295E-02
 Efficiency               (au^-2 s^-1)  = 6.2639E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.440844873144
  Standard error                        +/-           0.003130892368

  Kinetic energy KEI (used in Total) (au) =         108.958600639027
  Standard error                        +/-           0.192461665756

  Kinetic energy TI                  (au) =         110.640968880054
  Standard error                        +/-           1.592348553978

  Kinetic energy FISQ                (au) =         112.323337121081
  Standard error                        +/-           3.179681915695

  Potential energy                   (au) =        -242.023428077864
  Standard error                        +/-           0.192505418024

  e-e interaction                    (au) =          61.136792295849
  Standard error                        +/-           0.016429349583

  e-n interaction                    (au) =        -303.160220373714
  Standard error                        +/-           0.197131875317

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.934598379255
  Standard error                        +/-           0.053399418825

  Maximum distance from origin       (au) =           8.981721651594

  Particles affected per move       (%) :  99.9998


 Time taken in block    : : :       48.4697


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

 Acceptance ratio <level 1>        (%)  =  52.1349
 Acceptance ratio <levels 1-2>     (%)  =  49.9330
 Diffusion constant           (Bohr^2)  = 1.0845E-02
 Correlation time              (steps)  = 3.4317E+00 +- 5.0614E-02
 Efficiency               (au^-2 s^-1)  = 6.5673E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.441898145442
  Standard error                        +/-           0.003030007146

  Kinetic energy KEI (used in Total) (au) =         106.719717971885
  Standard error                        +/-           0.181420179425

  Kinetic energy TI                  (au) =         107.936652721038
  Standard error                        +/-           0.135461320031

  Kinetic energy FISQ                (au) =         109.153587470190
  Standard error                        +/-           0.199340952782

  Potential energy                   (au) =        -239.785598683021
  Standard error                        +/-           0.181408187016

  e-e interaction                    (au) =          61.139436990034
  Standard error                        +/-           0.016751121533

  e-n interaction                    (au) =        -300.925035673055
  Standard error                        +/-           0.186355395982

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.868102096431
  Standard error                        +/-           0.031964318536

  Maximum distance from origin       (au) =          10.450629533432

  Particles affected per move       (%) :  99.9994


 Time taken in block    : : :       47.5059


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

 Acceptance ratio <level 1>        (%)  =  52.1769
 Acceptance ratio <levels 1-2>     (%)  =  49.9788
 Diffusion constant           (Bohr^2)  = 1.0869E-02
 Correlation time              (steps)  = 3.3447E+00 +- 4.9099E-02
 Efficiency               (au^-2 s^-1)  = 6.5906E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.456190449500
  Standard error                        +/-           0.003109658342

  Kinetic energy KEI (used in Total) (au) =         108.205694476762
  Standard error                        +/-           0.202995429970

  Kinetic energy TI                  (au) =         108.971434631896
  Standard error                        +/-           0.245031344533

  Kinetic energy FISQ                (au) =         109.737174787031
  Standard error                        +/-           0.445608171201

  Potential energy                   (au) =        -241.285867491955
  Standard error                        +/-           0.203029910493

  e-e interaction                    (au) =          61.123524115674
  Standard error                        +/-           0.017208385749

  e-n interaction                    (au) =        -302.409391607629
  Standard error                        +/-           0.208299148603

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.955167130026
  Standard error                        +/-           0.068341669979

  Maximum distance from origin       (au) =           7.952485175046

  Particles affected per move       (%) :  100.0000


 Time taken in block    : : :       46.4062


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

 Acceptance ratio <level 1>        (%)  =  52.1263
 Acceptance ratio <levels 1-2>     (%)  =  49.9269
 Diffusion constant           (Bohr^2)  = 1.0851E-02
 Correlation time              (steps)  = 3.3921E+00 +- 4.9910E-02
 Efficiency               (au^-2 s^-1)  = 6.5501E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.438042482490
  Standard error                        +/-           0.003094320677

  Kinetic energy KEI (used in Total) (au) =         110.370142800240
  Standard error                        +/-           0.215102468501

  Kinetic energy TI                  (au) =         109.940400768997
  Standard error                        +/-           0.239427198268

  Kinetic energy FISQ                (au) =         109.510658737754
  Standard error                        +/-           0.425939672980

  Potential energy                   (au) =        -243.432167848423
  Standard error                        +/-           0.214988363773

  e-e interaction                    (au) =          61.127456925663
  Standard error                        +/-           0.016901837344

  e-n interaction                    (au) =        -304.559624774086
  Standard error                        +/-           0.219714969024

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.936204720828
  Standard error                        +/-           0.036423893577

  Maximum distance from origin       (au) =           8.734343233153

  Particles affected per move       (%) :  100.0000


 Time taken in block    : : :       46.4912


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

 Acceptance ratio <level 1>        (%)  =  52.1307
 Acceptance ratio <levels 1-2>     (%)  =  49.9258
 Diffusion constant           (Bohr^2)  = 1.0839E-02
 Correlation time              (steps)  = 3.3633E+00 +- 4.9398E-02
 Efficiency               (au^-2 s^-1)  = 6.2591E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.442150714314
  Standard error                        +/-           0.003095910241

  Kinetic energy KEI (used in Total) (au) =         109.222709521395
  Standard error                        +/-           0.214398817486

  Kinetic energy TI                  (au) =         109.082671307944
  Standard error                        +/-           0.133991901754

  Kinetic energy FISQ                (au) =         108.942633094494
  Standard error                        +/-           0.164805979812

  Potential energy                   (au) =        -242.288842801402
  Standard error                        +/-           0.214297650348

  e-e interaction                    (au) =          61.177168691126
  Standard error                        +/-           0.017139909956

  e-n interaction                    (au) =        -303.466011492529
  Standard error                        +/-           0.219661532910

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.911584558133
  Standard error                        +/-           0.035238259668

  Maximum distance from origin       (au) =          10.672343775176

  Particles affected per move       (%) :  99.9983


 Time taken in block    : : :       49.7012


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

 Acceptance ratio <level 1>        (%)  =  52.1564
 Acceptance ratio <levels 1-2>     (%)  =  49.9475
 Diffusion constant           (Bohr^2)  = 1.0883E-02
 Correlation time              (steps)  = 3.1415E+00 +- 4.4686E-02
 Efficiency               (au^-2 s^-1)  = 6.5323E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.448772192735
  Standard error                        +/-           0.003219707463

  Kinetic energy KEI (used in Total) (au) =         108.955335760277
  Standard error                        +/-           0.207090007573

  Kinetic energy TI                  (au) =         109.097753984142
  Standard error                        +/-           0.139842908261

  Kinetic energy FISQ                (au) =         109.240172208007
  Standard error                        +/-           0.187664651819

  Potential energy                   (au) =        -242.028090518706
  Standard error                        +/-           0.206948522742

  e-e interaction                    (au) =          61.103363435696
  Standard error                        +/-           0.016731291023

  e-n interaction                    (au) =        -303.131453954403
  Standard error                        +/-           0.211794670576

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           2.063212313753
  Standard error                        +/-           0.118790711477

  Maximum distance from origin       (au) =           9.706021178809

  Particles affected per move       (%) :  99.9999


 Time taken in block    : : :       47.2383


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

 Acceptance ratio <level 1>        (%)  =  52.1496
 Acceptance ratio <levels 1-2>     (%)  =  49.9362
 Diffusion constant           (Bohr^2)  = 1.0841E-02
 Correlation time              (steps)  = 3.3844E+00 +- 4.9554E-02
 Efficiency               (au^-2 s^-1)  = 6.7107E+02
 No. of VMC steps per process           = 16667

  Block average energies (au)

  Total energy                       (au) =        -109.448417512096
  Standard error                        +/-           0.003098755326

  Kinetic energy KEI (used in Total) (au) =         110.585380871782
  Standard error                        +/-           0.213317909844

  Kinetic energy TI                  (au) =         109.944722675471
  Standard error                        +/-           0.143802163199

  Kinetic energy FISQ                (au) =         109.304064479161
  Standard error                        +/-           0.195337554970

  Potential energy                   (au) =        -243.657780949572
  Standard error                        +/-           0.213211539600

  e-e interaction                    (au) =          61.129253026173
  Standard error                        +/-           0.016334011690

  e-n interaction                    (au) =        -304.787033975744
  Standard error                        +/-           0.217969972979

  Constant energy contributions      (au) =          23.623982565694

  Variance of local energy           (au) =           1.896480172788
  Standard error                        +/-           0.027139360599

  Maximum distance from origin       (au) =           9.687527270649

  Particles affected per move       (%) :  99.9994


 Time taken in block    : : :       46.4346

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.445219703971 +/- 0.000978916818      No correction
 -109.445219703971 +/- 0.001797856132      Correlation time method
 -109.445219703972 +/- 0.001867569012      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.914052133675 +- 0.020535465925

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


 Total CASINO CPU time  : : :    11417.5801
 Total CASINO real time : : :    12424.0244


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2014/09/26 19:29:49.442
