CASINO v2.12.1 (7 March 2013)
Running on ut [linuxpc-gnu-parallel.ut]
Binary compiled in opt mode
Job started: Sat Jul  6 19:45:13 IRDT 2013
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                     The Cambridge Quantum Monte Carlo Code
                         CASINO v2.12.1 (7 March 2013)

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

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

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

                      Current contact: mdt26 at cam.ac.uk

         No redistribution or modification without explicit permission.

 ------------------------------------------------------------------------------
 Started 2013/07/06 19:45:13.064

 Running on single processor.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  32
 NED (num down spin electrons)            :  32
 RUNTYPE (type of run)                    :  vmc_opt
 PSI_S  (form for [anti]symmetrizing wfn) :  slater
 ATOM_BASIS_TYPE (atom-centred orb basis) :  plane-wave
 INTERACTION (interaction type)           :  ewald
 TESTRUN (read input data,print and stop) :  F
 PERIODIC                                 :  T
 NPCELLS (num primitive cells)            :  8
 COMPLEX_WF (complex Slater wave fn.)     :  F
 NEIGHPRINT (neighbour analysis)          :  0
 USE_JASTROW (use Jastrow factor)         :  T
 BACKFLOW (use backflow corrections)      :  F
 DBARRC (DBAR recalculation period)       :  100000
 NON_LOCAL_GRID (NL integration grid)     :  4
 E_OFFSET (energy offset)                 :  0.0000
 SPARSE                                   :  F
 CHECKPOINT (checkpointing level)         :  1
 CHECKPOINT_NCPU (chkpnt group size)      :  1
 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)                :  10000
 VMC_NCONFIG_WRITE (num configs to write) :  10000
 VMC_NBLOCK (num VMC blocks)              :  1
 VMC_EQUIL_NSTEP (num equil steps)        :  10000
 VMC_DECORR_PERIOD (length of inner loop) :  3
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 MAKEMOVIE                                :  F
 FORCES                                   :  F
 OPT_CYCLES (num optimization cycles)     :  10
 POSTFIT_VMC (perform post-fit VMC calc)  :  T
 POSTFIT_KEEP_CFG (keep post-fit VMC cfgs):  F
 OPT_NOCTF_CYCLES (fixed cutoff cycles)   :  0
 OPT_INFO (information level)             :  2
 OPT_JASTROW (opt Jastrow factor)         :  T
 OPT_DET_COEFF (opt det coeffs)           :  F
 OPT_ORBITALS (opt orbitals)              :  F
 OPT_BACKFLOW (opt backflow params)       :  F
 OPT_FIXNL (fix nonlocal energy)          :  F
 OPT_MAXITER (max num iterations)         :  4
 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                      :  314159265

 Initialized from default internal seed.

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

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

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

 Reading plane-wave function and associated data
 ===============================================

 Title:  Si diamond
 Generating code                           :  K207
 Method                                    :  DFT
 DFT functional                            :  unknown
 Pseudopotential type                      :  LDA TM (1551 coeff)
 Plane-wave cutoff (au)                    : 7.500
 Deduced periodicity                       : 3

 Number of k points                        : 8
 Max # bands per k point                   : 4
 Number of G vectors                       : 341

 DFT energy and components (au per primitive cell):
 Total energy                              : -7.8463551706
 Kinetic energy                            : 3.2478061562
 Local potential energy                    : -1.0350854068
 Non-local potential energy                : 0.1448987149
 Electron-electron energy                  : -1.8029565863
 Ion-ion energy                            : -8.4010180486

 Real orbital coefficients ==> inversion symmetry
 Real plane-wave orbitals will be evaluated.
 Single determinant :

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

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

 Ion type 1, atomic no 14, file=si_pp.data
 Title:  TM silicon pseudopotential

 Number of grid points                   :  1551
 Pseudo-charge                           :  4.0
 Local cutoff radius (au)                :  2.658468
 Non-local cutoff radius (au)            :  1.879646
 Local potential angular momentum        :  1
 Deviation from z/r at cutoff radius     :  -.6883834973E-05
 Non-local potential angular momentum    :  0
 Deviation from vlocal at cutoff radius  :  0.1335855870E-09
 Non-local potential angular momentum    :  2
 Deviation from vlocal at cutoff radius  :  0.9952483282E-11

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

 Simulation cell : 3D periodic (supercell geometry)
 Primitive cells : 2 x 2 x 2 = 8

 Primitive cell lattice vectors (au)
 ------------------------------------------------------------------
               0.000000000000     5.129662155669     5.129662155669
               5.129662155669     0.000000000000     5.129662155669
               5.129662155669     5.129662155669     0.000000000000

 Primitive cell reciprocal lattice vectors (au)
 ------------------------------------------------------------------
              -0.612436561756     0.612436561756     0.612436561756
               0.612436561756    -0.612436561756     0.612436561756
               0.612436561756     0.612436561756    -0.612436561756

 Primitive cell volume                           0.269958051420E+03

 Simulation cell lattice vectors (au)
 ------------------------------------------------------------------
               0.000000000000    10.259324311339    10.259324311339
              10.259324311339     0.000000000000    10.259324311339
              10.259324311339    10.259324311339     0.000000000000

 Simulation cell reciprocal lattice vectors (au)
 ------------------------------------------------------------------
              -0.306218280878     0.306218280878     0.306218280878
               0.306218280878    -0.306218280878     0.306218280878
               0.306218280878     0.306218280878    -0.306218280878

 Simulation cell volume                          0.215966441136E+04
 Radius of sphere inscribed in Wigner-Seitz cell 0.725443779094E+01


 Atom Atno  Type  Position (fractional)            Position (Cartesian au)
 ------------------------------------------------------------------------------
    1  14   1     0.1250     0.1250     0.1250     1.2824     1.2824     1.2824
    2  14   1    -0.1250    -0.1250    -0.1250    -1.2824    -1.2824    -1.2824
    3  14   1     0.1250     0.1250     1.1250     6.4121     6.4121     1.2824
    4  14   1    -0.1250    -0.1250     0.8750     3.8472     3.8472    -1.2824
    5  14   1     0.1250     1.1250     0.1250     6.4121     1.2824     6.4121
    6  14   1    -0.1250     0.8750    -0.1250     3.8472    -1.2824     3.8472
    7  14   1     0.1250     1.1250     1.1250    11.5417     6.4121     6.4121
    8  14   1    -0.1250     0.8750     0.8750     8.9769     3.8472     3.8472
    9  14   1     1.1250     0.1250     0.1250     1.2824     6.4121     6.4121
   10  14   1     0.8750    -0.1250    -0.1250    -1.2824     3.8472     3.8472
   11  14   1     1.1250     0.1250     1.1250     6.4121    11.5417     6.4121
   12  14   1     0.8750    -0.1250     0.8750     3.8472     8.9769     3.8472
   13  14   1     1.1250     1.1250     0.1250     6.4121     6.4121    11.5417
   14  14   1     0.8750     0.8750    -0.1250     3.8472     3.8472     8.9769
   15  14   1     1.1250     1.1250     1.1250    11.5417    11.5417    11.5417
   16  14   1     0.8750     0.8750     0.8750     8.9769     8.9769     8.9769

 Crystal appears to have inversion symmetry.

 Neighbour analysis turned off (NEIGHPRINT==0).


 Plane-wave setup
 ================

 Periodicity : 3
 Real plane-wave orbitals will be used.

 K POINT ANALYSIS
   k    kx         ky         kz       use pair edge
   1   0.000000   0.000000   0.000000   T    F    T
   2  -0.306218  -0.306218   0.306218   T    F    T
   3  -0.306218   0.306218  -0.306218   T    F    T
   4  -0.612437   0.000000   0.000000   T    F    T
   5   0.306218  -0.306218  -0.306218   T    F    T
   6   0.000000  -0.612437   0.000000   T    F    T
   7   0.000000   0.000000  -0.612437   T    F    T
   8  -0.306218  -0.306218  -0.306218   T    F    T

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

 MAPPING ONTO UNIQUE K_S VECTOR:
   0.00000000  0.00000000  0.00000000 (Cartesian a.u.)

 INSULATING GROUND STATE DETECTED
 No. of doubly occupied bands at each k point: 4

 Detailed band-occupancy information
 -----------------------------------
 K POINT 1  [(  0.000000,  0.000000,  0.000000)  -> BZ edge]
 Spin 1:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.41763974589725600
 Spin 2:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.41763974589725600

 K POINT 2  [( -0.306218, -0.306218,  0.306218)  -> BZ edge]
 Spin 1:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.37202387790130997
 Spin 2:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.37202387790130997

 K POINT 3  [( -0.306218,  0.306218, -0.306218)  -> BZ edge]
 Spin 1:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.37202386271472399
 Spin 2:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.37202386271472399

 K POINT 4  [( -0.612437,  0.000000,  0.000000)  -> BZ edge]
 Spin 1:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.30939046664880099
 Spin 2:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.30939046664880099

 K POINT 5  [(  0.306218, -0.306218, -0.306218)  -> BZ edge]
 Spin 1:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.37202387790107899
 Spin 2:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.37202387790107899

 K POINT 6  [(  0.000000, -0.612437,  0.000000)  -> BZ edge]
 Spin 1:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.30939048543853598
 Spin 2:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.30939048543853598

 K POINT 7  [(  0.000000,  0.000000, -0.612437)  -> BZ edge]
 Spin 1:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.30939046664881098
 Spin 2:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.30939046664881098

 K POINT 8  [( -0.306218, -0.306218, -0.306218)  -> BZ edge]
 Spin 1:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.37202386020448402
 Spin 2:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.37202386020448402


 Kinetic energy from pwfn.data                 : 3.24780615624099
 Calculated kinetic energy                     : 3.247806156240993
 KE check passed.

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

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

 Setup 3D Ewald interaction.

 No. of G in reciprocal space sum   :  90
 No. of vectors in real space sum   :  19
 Maximum |G|^2 (au)                 :  0.76610058E-01
 Gamma^(1/2) = Gaussian half-width  :  2.16618698E-01
 Electron self-image term (au)      :  -0.22344854290684327

 Ionic repulsion energy (au/primitive cell)
 ==========================================
 EIONION from file  : -8.401018048580
 Calculated EIONION : -8.401018049876

 Calculated and input nuclear repulsion energies agree.

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

 Title: Silicon 2x2x2 (PW basis)

 Truncation order                   :  3

 U term:
  SET 1
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Expansion order (N_u)            :  8
   Spin dependence                  :  1
   Using default cutoff length L_u.
   Cutoff             (optimizable) :  7.254430536501910E+00
   Not all coefficients supplied: rest assumed to be zero.
   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           :  16
   The atoms are:
    1    2    3    4    5    6    7    8    9   10
   11   12   13   14   15   16
   Electron-nucleus cusp not imposed in Jastrow
   Expansion order (N_chi)          :  8
   Spin dependence                  :  0
   Using default cutoff length L_chi.
   Cutoff             (optimizable) :  4.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  8
   (In addition to the cutoff length.)

 F term:
  Number of sets                    :  1
  SET 1:
   Number of atoms in set           :  16
   The atoms are:
    1    2    3    4    5    6    7    8    9   10
   11   12   13   14   15   16
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  2
   Expansion order (N_f_ee)         :  2
   Spin dependence                       :  0
   Using default cutoff length L_f.
   Cutoff             (optimizable) :  3.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  8
   (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.

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


 Setup complete.

 Writing parameters to correlation.out.0.

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


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

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


 Running VMC equilibration (10000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  4.4464E-02
 Done. [total CPU time: 45s]

 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>        (%)  =  71.6495
 Acceptance ratio <levels 1-2>     (%)  =  50.0782
 Diffusion constant           (Bohr^2)  = 5.2478E-02
 Correlation time              (steps)  = 1.8498E+01 +- 2.7808E+00
 Efficiency               (au^-2 s^-1)  = 6.9232E-04

  Block average energies (au per primitive cell)

  Total energy                       (au) =          93.296194805377
  Standard error                        +/-           0.050233786275

  Kinetic energy KEI (used in Total) (au) =          28.466166434704
  Standard error                        +/-           0.022519864176

  Kinetic energy TI                  (au) =          28.326008782353
  Standard error                        +/-           0.268691244465

  Kinetic energy FISQ                (au) =          28.185851130002
  Standard error                        +/-           0.536502426560

  Potential energy                   (au) =          73.231046420548
  Standard error                        +/-           0.034460357914

  Ewald e-e interaction              (au) =          69.703720793582
  Standard error                        +/-           0.034006520358

  Ewald e-i interaction (local)      (au) =           3.532824375571
  Standard error                        +/-           0.003114327134

  Ewald e-i interaction (non-local)  (au) =          -0.005498748604
  Standard error                        +/-           0.000161515895

  Constant energy contributions      (au) =          -8.401018049876

  Var. of local energy per sim. cell (au) =        1614.997301442284
  Standard error                        +/-          23.121071403919


 Time taken in block    : : :      483.5100

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 1614.997301442284

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

 Reblocked VMC energy:       93.296194805377 +/-        0.221313713241
 Bad reblock convergence. Too few data points? Standard error in standard
 error larger than 10%.

 Reblock data for energy:
      mean:     93.296194805377 +/-       0.221313713241
    stderr:      0.221313713241 +/-       0.025346041950
    errfac:      4.405674540048 +/-       0.504561647246
    N_corr:     19.409968152825 +/-       4.445868806313
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   5.023379E-02   3.552243E-04
            2   6.806796E-02   6.807477E-04
            4   9.154218E-02   1.294861E-03
            8   1.198171E-01   2.397301E-03
           16   1.502034E-01   4.251797E-03
           32   1.799630E-01   7.207170E-03
           64   2.006006E-01   1.137729E-02
          128   2.159058E-01   1.737175E-02
          256   2.213137E-01   2.534604E-02  *** BEST ***
          512   2.803397E-01   4.573846E-02
         1024   2.700711E-01   6.383955E-02
         2048   2.138630E-01   7.572086E-02
         4096   2.623393E-01   1.416222E-01
   ------------------------------------------------------

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


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

 ================================================
 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
 Fix E_NL in correl. sampling   :  F
 ---------------------------------------------------

 There are 35 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 1
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of 73.202083501554370 a.u./unit cell
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                35
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :          14.6 MiB
 Vectors of size C              :           312 KiB
 Matrices of size P^2           :          60.7 KiB
 ---------------------------------------------------
 Total memory required          :          15.0 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Ju  7.2544305E+00*     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00 JX  4.0000000E+00*     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00 Jf  3.0000000E+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
    [*] : shallow parameters

            Energy (a.u./unit cell) : 93.296272545613547
             Error (a.u./unit cell) : 5.0235472610147956E-002
                    Variance (a.u.) : 1615.1057333535523

 Computing derivatives.
  [CPU time: 1m1s elapsed, 3h59m remaining]
 Done. [total CPU time: 3h30m]

 Performing matrix algebra.
  Found 3 parameters with negligible derivatives.
  Found 3 singularities inverting S (stage 1).
  Found 3 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  [CPU time: 2m48s elapsed, 27m55s remaining]
  Succeeded.
 Done. [total CPU time: 23m8s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Ju  7.25443054E+00     6.85684820E-09    -5.67222825E-09    -1.01903516E-09
    -2.07937793E-10    -4.70677068E-11    -1.09186534E-11    -2.52601063E-12
    -5.76681758E-13     6.76452002E-09    -5.43999715E-09    -9.93902826E-10
    -2.05637896E-10    -4.68632847E-11    -1.09156956E-11    -2.53233343E-12
    -5.79241800E-13 JX  4.00000000E+00    -7.95468780E-08    -4.51559650E-08
    -1.92154121E-08    -7.69946597E-09    -2.92873899E-09    -1.06209179E-09
    -3.67650948E-10    -1.21364881E-10 Jf  3.00000000E+00     7.42077275E-09
     3.22074196E-09     5.09191206E-09    -1.12402134E-08     2.39587711E-09
    -4.32980346E-09     2.02470480E-09     3.45341539E-09

            Energy (a.u./unit cell) : 93.290955542037423
             Error (a.u./unit cell) : 5.0238799424497986E-002
                    Variance (a.u.) : 1615.3196592735608

 Writing parameters to correlation.out.1.

 Computing derivatives.
  [CPU time: 1m1s elapsed, 2h56m remaining]
 Done. [total CPU time: 3h27m]

 Performing matrix algebra.
  Found 16 parameters with negligible derivatives.
  Found 16 singularities inverting S (stage 1).
  Found 16 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  [CPU time: 1m57s elapsed, 19m35s remaining]
  Succeeded.
 Done. [total CPU time: 23m28s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 Ju  7.25443054E+00     1.35944886E-08    -1.13439775E-08    -2.01369741E-09
    -4.15901353E-10    -9.30545102E-11    -2.18332163E-11    -5.00668591E-12
    -1.14363796E-12     1.33963575E-08    -1.06379709E-08    -1.96857303E-09
    -4.11312359E-10    -9.30241737E-11    -2.16920701E-11    -5.03415225E-12
    -1.15138564E-12 JX  4.00000000E+00    -7.95468780E-08    -4.51559650E-08
    -3.84294646E-08    -1.53979651E-08    -2.92873899E-09    -1.06209179E-09
    -3.67650948E-10    -2.42679076E-10 Jf  3.00000000E+00     7.42077275E-09
     3.22074196E-09     5.09191206E-09    -1.12402134E-08     2.39587711E-09
    -4.32980346E-09     2.02470480E-09     3.45341539E-09

            Energy (a.u./unit cell) : 93.285513509310576
             Error (a.u./unit cell) : 5.0242730846766899E-002
                    Variance (a.u.) : 1615.5724818820236

 Writing parameters to correlation.out.1.

 Computing derivatives.
  [CPU time: 1m1s elapsed, 3h29m remaining]
 Done. [total CPU time: 3h32m]

 Performing matrix algebra.
  Found 14 parameters with negligible derivatives.
  Found 14 singularities inverting S (stage 1).
  Found 14 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  [CPU time: 1m58s elapsed, 19m38s remaining]
  Succeeded.
 Done. [total CPU time: 25m4s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 Ju  7.25443054E+00     2.04520029E-08    -1.69491173E-08    -3.02573443E-09
    -6.22511887E-10    -1.39781159E-10    -3.26811883E-11    -7.53294975E-12
    -1.72037684E-12     2.01307286E-08    -1.60212464E-08    -2.95711593E-09
    -6.16094624E-10    -1.39891849E-10    -3.25640211E-11    -7.55577400E-12
    -1.72874423E-12 JX  4.00000000E+00    -7.95468780E-08    -4.51559650E-08
    -5.76431693E-08    -1.67281584E-08    -2.92873899E-09    -2.12402661E-09
    -7.35264884E-10    -3.64035937E-10 Jf  3.00000000E+00     7.42077275E-09
     3.22074196E-09     5.09191206E-09    -1.12402134E-08     2.39587711E-09
    -4.32980346E-09     2.02470480E-09     3.45341539E-09

            Energy (a.u./unit cell) : 93.280386790701641
             Error (a.u./unit cell) : 5.0248228249002269E-002
                    Variance (a.u.) : 1615.9260429848509

 Writing parameters to correlation.out.1.

 Computing derivatives.
  [CPU time: 1m1s elapsed, 3h59m remaining]
 Done. [total CPU time: 3h26m]

 Performing matrix algebra.
  Found 12 parameters with negligible derivatives.
  Found 12 singularities inverting S (stage 1).
  Found 12 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  [CPU time: 2m34s elapsed, 25m39s remaining]
  Succeeded.
 Done. [total CPU time: 23m38s]

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 Ju  7.25443054E+00     2.73091429E-08    -2.25820037E-08    -4.04176857E-09
    -8.29868606E-10    -1.86848853E-10    -4.35681017E-11    -1.00589197E-11
    -2.29556838E-12     2.68952614E-08    -2.14251193E-08    -3.94869377E-09
    -8.21440103E-10    -1.86665647E-10    -4.34802259E-11    -1.00836026E-11
    -2.30798759E-12 JX  4.00000000E+00    -1.59090411E-07    -4.51559650E-08
    -7.68581531E-08    -1.95092352E-08    -5.85740801E-09    -3.18613124E-09
    -1.10292225E-09    -4.85498934E-10 Jf  3.00000000E+00     7.42077275E-09
     3.22074196E-09     5.09191206E-09    -1.12402134E-08     2.39587711E-09
    -4.32980346E-09     2.02470480E-09     3.45341539E-09

            Energy (a.u./unit cell) : 93.275007661076216
             Error (a.u./unit cell) : 5.0251495837750286E-002
                    Variance (a.u.) : 1616.1362137161179

 Writing parameters to correlation.out.1.

 Exceeded maximum number of iterations.


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

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 2
 =========================================================


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

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


 Running VMC equilibration (10000 moves).
  Performing timestep optimization.
  [CPU time: 1m elapsed, 8s remaining]
  Optimized DTVMC:  4.5324E-02
 Done. [total CPU time: 1m7s]

 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>        (%)  =  71.4959
 Acceptance ratio <levels 1-2>     (%)  =  49.6780
 Diffusion constant           (Bohr^2)  = 5.2940E-02
 Correlation time              (steps)  = 1.7822E+01 +- 2.6071E+00
 Efficiency               (au^-2 s^-1)  = 6.0295E-04

  Block average energies (au per primitive cell)

  Total energy                       (au) =          92.819843926586
  Standard error                        +/-           0.049162821091

  Kinetic energy KEI (used in Total) (au) =          28.151389128631
  Standard error                        +/-           0.022182116142

  Kinetic energy TI                  (au) =          27.744258284087
  Standard error                        +/-           0.253548650040

  Kinetic energy FISQ                (au) =          27.337127439543
  Standard error                        +/-           0.508233625992

  Potential energy                   (au) =          73.069472847831
  Standard error                        +/-           0.033754315748

  Ewald e-e interaction              (au) =          69.275386516612
  Standard error                        +/-           0.033248528435

  Ewald e-i interaction (local)      (au) =           3.797442584486
  Standard error                        +/-           0.003326702522

  Ewald e-i interaction (non-local)  (au) =          -0.003356253267
  Standard error                        +/-           0.000130282216

  Constant energy contributions      (au) =          -8.401018049876

  Var. of local energy per sim. cell (au) =        1546.869105683411
  Standard error                        +/-          23.072575650012


 Time taken in block    : : :      601.5994

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 1546.869105683411

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

 Reblocked VMC energy:       92.819843926586 +/-        0.240641908144
 Bad reblock convergence. Too few data points? Standard error in standard
 error larger than 10%.

 Reblock data for energy:
      mean:     92.819843926586 +/-       0.240641908144
    stderr:      0.240641908144 +/-       0.027559611239
    errfac:      4.894794537889 +/-       0.560578311566
    N_corr:     23.959013568151 +/-       5.487831315023
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   4.916282E-02   3.476510E-04
            2   6.641244E-02   6.641908E-04
            4   8.910149E-02   1.260337E-03
            8   1.160889E-01   2.322708E-03
           16   1.465137E-01   4.147354E-03
           32   1.700623E-01   6.810667E-03
           64   1.902586E-01   1.079074E-02
          128   2.069685E-01   1.665266E-02
          256   2.406419E-01   2.755961E-02  *** BEST ***
          512   2.819251E-01   4.599712E-02
         1024   2.379741E-01   5.625243E-02
         2048   3.280248E-01   1.161413E-01
         4096   2.062042E-01   1.113180E-01
   ------------------------------------------------------

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


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

 ================================================
 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
 Fix E_NL in correl. sampling   :  F
 ---------------------------------------------------

 There are 35 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 1
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of 73.154614929619754 a.u./unit cell
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                35
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :          14.6 MiB
 Vectors of size C              :           312 KiB
 Matrices of size P^2           :          60.7 KiB
 ---------------------------------------------------
 Total memory required          :          15.0 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Ju  7.2544305E+00*     2.73091429E-08    -2.25820037E-08    -4.04176857E-09
    -8.29868606E-10    -1.86848853E-10    -4.35681017E-11    -1.00589197E-11
    -2.29556838E-12     2.68952614E-08    -2.14251193E-08    -3.94869377E-09
    -8.21440103E-10    -1.86665647E-10    -4.34802259E-11    -1.00836026E-11
    -2.30798759E-12 JX  4.0000000E+00*    -1.59090411E-07    -4.51559650E-08
    -7.68581531E-08    -1.95092352E-08    -5.85740801E-09    -3.18613124E-09
    -1.10292225E-09    -4.85498934E-10 Jf  3.0000000E+00*     7.42077275E-09
     3.22074196E-09     5.09191206E-09    -1.12402134E-08     2.39587711E-09
    -4.32980346E-09     2.02470480E-09     3.45341539E-09
    [*] : shallow parameters

            Energy (a.u./unit cell) : 92.819894699518443
             Error (a.u./unit cell) : 4.9163199424746722E-002
                    Variance (a.u.) : 1546.8929137135467

 Computing derivatives.
  [CPU time: 1m elapsed, 2h55m remaining]
 Done. [total CPU time: 3h21m]

 Performing matrix algebra.
  Found 9 parameters with negligible derivatives.
  Found 9 singularities inverting S (stage 1).
  Found 9 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  [CPU time: 2m8s elapsed, 21m20s remaining]
  Failed.
 Done. [total CPU time: 6m39s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Ju  7.25443054E+00     2.73091429E-08    -2.25820037E-08    -4.04176857E-09
    -8.29868606E-10    -1.86848853E-10    -4.35681017E-11    -1.00589197E-11
    -2.29556838E-12     2.68952614E-08    -2.14251193E-08    -3.94869377E-09
    -8.21440103E-10    -1.86665647E-10    -4.34802259E-11    -1.00836026E-11
    -2.30798759E-12 JX  4.00000000E+00    -1.59090411E-07    -4.51559650E-08
    -7.68581531E-08    -1.95092352E-08    -5.85740801E-09    -3.18613124E-09
    -1.10292225E-09    -4.85498934E-10 Jf  3.00000000E+00     7.42077275E-09
     3.22074196E-09     5.09191206E-09    -1.12402134E-08     2.39587711E-09
    -4.32980346E-09     2.02470480E-09     3.45341539E-09

            Energy (a.u./unit cell) : 92.819894699518443
             Error (a.u./unit cell) : 4.9163199424746722E-002
                    Variance (a.u.) : 1546.8929137135467

 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:
 ----------------------------------------------------------------
 Element, # up-spin, # down-spin
 Si            2          2
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (10000 moves).
  Performing timestep optimization.
  [CPU time: 1m elapsed, 15s remaining]
  Optimized DTVMC:  4.4908E-02
 Done. [total CPU time: 1m16s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  71.5305
 Acceptance ratio <levels 1-2>     (%)  =  49.8682
 Diffusion constant           (Bohr^2)  = 5.2777E-02
 Correlation time              (steps)  = 1.8424E+01 +- 2.7451E+00
 Efficiency               (au^-2 s^-1)  = 6.1048E-04

  Block average energies (au per primitive cell)

  Total energy                       (au) =          92.969609736821
  Standard error                        +/-           0.049869757877

  Kinetic energy KEI (used in Total) (au) =          28.185276629014
  Standard error                        +/-           0.022775369331

  Kinetic energy TI                  (au) =          28.155423325324
  Standard error                        +/-           0.212895089566

  Kinetic energy FISQ                (au) =          28.125570021633
  Standard error                        +/-           0.425595171163

  Potential energy                   (au) =          73.185351157683
  Standard error                        +/-           0.034252848223

  Ewald e-e interaction              (au) =          69.464517119741
  Standard error                        +/-           0.033917577927

  Ewald e-i interaction (local)      (au) =           3.724962254684
  Standard error                        +/-           0.003833863012

  Ewald e-i interaction (non-local)  (au) =          -0.004128216743
  Standard error                        +/-           0.000191585670

  Constant energy contributions      (au) =          -8.401018049876

  Var. of local energy per sim. cell (au) =        1591.675360441866
  Standard error                        +/-          21.600204681388


 Time taken in block    : : :      558.5900

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 1591.675360441866

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

 Reblocked VMC energy:       92.969609736821 +/-        0.212985037096
 Bad reblock convergence. Too few data points? Standard error in standard
 error larger than 10%.

 Reblock data for energy:
      mean:     92.969609736821 +/-       0.212985037096
    stderr:      0.212985037096 +/-       0.024392196968
    errfac:      4.270825569724 +/-       0.489118014727
    N_corr:     18.239951047010 +/-       4.177875447816
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   4.986976E-02   3.526501E-04
            2   6.745170E-02   6.745845E-04
            4   9.053403E-02   1.280601E-03
            8   1.180337E-01   2.361619E-03
           16   1.481582E-01   4.193903E-03
           32   1.744548E-01   6.986579E-03
           64   1.973637E-01   1.119371E-02
          128   2.120704E-01   1.706316E-02
          256   2.129850E-01   2.439220E-02  *** BEST ***
          512   2.081477E-01   3.396007E-02
         1024   2.342236E-01   5.536590E-02
         2048   3.302869E-01   1.169422E-01
         4096   3.092092E-01   1.669246E-01
   ------------------------------------------------------

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


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

 ================================================
 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
 Fix E_NL in correl. sampling   :  F
 ---------------------------------------------------

 There are 35 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 1
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of 73.022044944977935 a.u./unit cell
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                35
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :          14.6 MiB
 Vectors of size C              :           312 KiB
 Matrices of size P^2           :          60.7 KiB
 ---------------------------------------------------
 Total memory required          :          15.0 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Ju  7.2544305E+00*     2.73091429E-08    -2.25820037E-08    -4.04176857E-09
    -8.29868606E-10    -1.86848853E-10    -4.35681017E-11    -1.00589197E-11
    -2.29556838E-12     2.68952614E-08    -2.14251193E-08    -3.94869377E-09
    -8.21440103E-10    -1.86665647E-10    -4.34802259E-11    -1.00836026E-11
    -2.30798759E-12 JX  4.0000000E+00*    -1.59090411E-07    -4.51559650E-08
    -7.68581531E-08    -1.95092352E-08    -5.85740801E-09    -3.18613124E-09
    -1.10292225E-09    -4.85498934E-10 Jf  3.0000000E+00*     7.42077275E-09
     3.22074196E-09     5.09191206E-09    -1.12402134E-08     2.39587711E-09
    -4.32980346E-09     2.02470480E-09     3.45341539E-09
    [*] : shallow parameters

            Energy (a.u./unit cell) : 92.969734357657742
             Error (a.u./unit cell) : 4.9869223531699529E-002
                    Variance (a.u.) : 1591.6412516189528

 Computing derivatives.
  [CPU time: 1m1s elapsed, 4h12m remaining]
 Done. [total CPU time: 3h22m]

 Performing matrix algebra.
  Found 9 parameters with negligible derivatives.
  Found 9 singularities inverting S (stage 1).
  Found 9 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  [CPU time: 2m29s elapsed, 24m52s remaining]
  Failed.
 Done. [total CPU time: 6m53s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Ju  7.25443054E+00     2.73091429E-08    -2.25820037E-08    -4.04176857E-09
    -8.29868606E-10    -1.86848853E-10    -4.35681017E-11    -1.00589197E-11
    -2.29556838E-12     2.68952614E-08    -2.14251193E-08    -3.94869377E-09
    -8.21440103E-10    -1.86665647E-10    -4.34802259E-11    -1.00836026E-11
    -2.30798759E-12 JX  4.00000000E+00    -1.59090411E-07    -4.51559650E-08
    -7.68581531E-08    -1.95092352E-08    -5.85740801E-09    -3.18613124E-09
    -1.10292225E-09    -4.85498934E-10 Jf  3.00000000E+00     7.42077275E-09
     3.22074196E-09     5.09191206E-09    -1.12402134E-08     2.39587711E-09
    -4.32980346E-09     2.02470480E-09     3.45341539E-09

            Energy (a.u./unit cell) : 92.969734357657742
             Error (a.u./unit cell) : 4.9869223531699529E-002
                    Variance (a.u.) : 1591.6412516189528

 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:
 ----------------------------------------------------------------
 Element, # up-spin, # down-spin
 Si            2          2
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (10000 moves).
  Performing timestep optimization.
  [CPU time: 1m elapsed, 20s remaining]
  Optimized DTVMC:  4.5452E-02
 Done. [total CPU time: 1m20s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  71.5136
 Acceptance ratio <levels 1-2>     (%)  =  49.6833
 Diffusion constant           (Bohr^2)  = 5.3131E-02
 Correlation time              (steps)  = 1.8736E+01 +- 2.8166E+00
 Efficiency               (au^-2 s^-1)  = 5.6491E-04

  Block average energies (au per primitive cell)

  Total energy                       (au) =          92.700954263022
  Standard error                        +/-           0.048422763276

  Kinetic energy KEI (used in Total) (au) =          28.146773007581
  Standard error                        +/-           0.021603607777

  Kinetic energy TI                  (au) =          27.604905426108
  Standard error                        +/-           0.207747016169

  Kinetic energy FISQ                (au) =          27.063037844635
  Standard error                        +/-           0.416346801947

  Potential energy                   (au) =          72.955199305317
  Standard error                        +/-           0.033242712995

  Ewald e-e interaction              (au) =          69.250803339719
  Standard error                        +/-           0.032410242631

  Ewald e-i interaction (local)      (au) =           3.708713233711
  Standard error                        +/-           0.002728061539

  Ewald e-i interaction (non-local)  (au) =          -0.004317268113
  Standard error                        +/-           0.000157211804

  Constant energy contributions      (au) =          -8.401018049876

  Var. of local energy per sim. cell (au) =        1500.648962091636
  Standard error                        +/-          21.291956845536


 Time taken in block    : : :      629.5988

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 1500.648962091636

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

 Reblocked VMC energy:       92.700954263022 +/-        0.231356091068
 Bad reblock convergence. Too few data points? Standard error in standard
 error larger than 10%.

 Reblock data for energy:
      mean:     92.700954263022 +/-       0.231356091068
    stderr:      0.231356091068 +/-       0.026496149307
    errfac:      4.777837434657 +/-       0.547183752315
    N_corr:     22.827730552006 +/-       5.228710030898
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   4.842276E-02   3.424178E-04
            2   6.529840E-02   6.530493E-04
            4   8.743942E-02   1.236827E-03
            8   1.143826E-01   2.288568E-03
           16   1.435921E-01   4.064650E-03
           32   1.674954E-01   6.707869E-03
           64   1.878652E-01   1.065499E-02
          128   2.062509E-01   1.659492E-02
          256   2.313561E-01   2.649615E-02  *** BEST ***
          512   2.230030E-01   3.638376E-02
         1024   2.191661E-01   5.180659E-02
         2048   4.701115E-02   1.664488E-02
         4096   1.430375E-02   7.721788E-03
   ------------------------------------------------------

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


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

 ================================================
 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
 Fix E_NL in correl. sampling   :  F
 ---------------------------------------------------

 There are 35 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 1
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of 73.332178832972659 a.u./unit cell
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                35
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :          14.6 MiB
 Vectors of size C              :           312 KiB
 Matrices of size P^2           :          60.7 KiB
 ---------------------------------------------------
 Total memory required          :          15.0 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Ju  7.2544305E+00*     2.73091429E-08    -2.25820037E-08    -4.04176857E-09
    -8.29868606E-10    -1.86848853E-10    -4.35681017E-11    -1.00589197E-11
    -2.29556838E-12     2.68952614E-08    -2.14251193E-08    -3.94869377E-09
    -8.21440103E-10    -1.86665647E-10    -4.34802259E-11    -1.00836026E-11
    -2.30798759E-12 JX  4.0000000E+00*    -1.59090411E-07    -4.51559650E-08
    -7.68581531E-08    -1.95092352E-08    -5.85740801E-09    -3.18613124E-09
    -1.10292225E-09    -4.85498934E-10 Jf  3.0000000E+00*     7.42077275E-09
     3.22074196E-09     5.09191206E-09    -1.12402134E-08     2.39587711E-09
    -4.32980346E-09     2.02470480E-09     3.45341539E-09
    [*] : shallow parameters

            Energy (a.u./unit cell) : 92.701007033163947
             Error (a.u./unit cell) : 4.8422070500478226E-002
                    Variance (a.u.) : 1500.6060233941016

 Computing derivatives.
  [CPU time: 1m1s elapsed, 3h29m remaining]
 Done. [total CPU time: 3h39m]

 Performing matrix algebra.
  Found 8 parameters with negligible derivatives.
  Found 8 singularities inverting S (stage 1).
  Found 8 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  [CPU time: 2m5s elapsed, 20m49s remaining]
  Failed.
 Done. [total CPU time: 6m5s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Ju  7.25443054E+00     2.73091429E-08    -2.25820037E-08    -4.04176857E-09
    -8.29868606E-10    -1.86848853E-10    -4.35681017E-11    -1.00589197E-11
    -2.29556838E-12     2.68952614E-08    -2.14251193E-08    -3.94869377E-09
    -8.21440103E-10    -1.86665647E-10    -4.34802259E-11    -1.00836026E-11
    -2.30798759E-12 JX  4.00000000E+00    -1.59090411E-07    -4.51559650E-08
    -7.68581531E-08    -1.95092352E-08    -5.85740801E-09    -3.18613124E-09
    -1.10292225E-09    -4.85498934E-10 Jf  3.00000000E+00     7.42077275E-09
     3.22074196E-09     5.09191206E-09    -1.12402134E-08     2.39587711E-09
    -4.32980346E-09     2.02470480E-09     3.45341539E-09

            Energy (a.u./unit cell) : 92.701007033163947
             Error (a.u./unit cell) : 4.8422070500478226E-002
                    Variance (a.u.) : 1500.6060233941016

 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:
 ----------------------------------------------------------------
 Element, # up-spin, # down-spin
 Si            2          2
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (10000 moves).
  Performing timestep optimization.
  [CPU time: 1m elapsed, 15s remaining]
  Optimized DTVMC:  4.4342E-02
 Done. [total CPU time: 1m14s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  71.6627
 Acceptance ratio <levels 1-2>     (%)  =  50.1551
 Diffusion constant           (Bohr^2)  = 5.2365E-02
 Correlation time              (steps)  = 2.7427E+01 +- 4.9823E+00
 Efficiency               (au^-2 s^-1)  = 3.4092E-04

  Block average energies (au per primitive cell)

  Total energy                       (au) =          93.303609038087
  Standard error                        +/-           0.050922868934

  Kinetic energy KEI (used in Total) (au) =          28.460640528894
  Standard error                        +/-           0.022401023347

  Kinetic energy TI                  (au) =          28.311381720488
  Standard error                        +/-           0.195043516824

  Kinetic energy FISQ                (au) =          28.162122912082
  Standard error                        +/-           0.389598953517

  Potential energy                   (au) =          73.243986559069
  Standard error                        +/-           0.035365578791

  Ewald e-e interaction              (au) =          69.799243006804
  Standard error                        +/-           0.035133847172

  Ewald e-i interaction (local)      (au) =           3.452314570069
  Standard error                        +/-           0.004149961118

  Ewald e-i interaction (non-local)  (au) =          -0.007571017804
  Standard error                        +/-           0.000294105490

  Constant energy contributions      (au) =          -8.401018049876

  Var. of local energy per sim. cell (au) =        1659.608691486279
  Standard error                        +/-          23.105121572776


 Time taken in block    : : :      644.4131

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 1659.608691486279

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

 Reblocked VMC energy:       93.303609038087 +/-        0.305848104498
 Bad reblock convergence. Too few data points? Standard error in standard
 error larger than 10%.

 Reblock data for energy:
      mean:     93.303609038087 +/-       0.305848104498
    stderr:      0.305848104498 +/-       0.049900242636
    errfac:      6.006105133146 +/-       0.979918132677
    N_corr:     36.073298870397 +/-      11.770982653462
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   5.092287E-02   3.600971E-04
            2   6.900840E-02   6.901530E-04
            4   9.260620E-02   1.309911E-03
            8   1.217785E-01   2.436544E-03
           16   1.544296E-01   4.371428E-03
           32   1.838275E-01   7.361936E-03
           64   2.098545E-01   1.190214E-02
          128   2.387544E-01   1.921014E-02
          256   2.821844E-01   3.231728E-02
          512   3.058481E-01   4.990024E-02  *** BEST ***
         1024   3.638498E-01   8.600700E-02
         2048   4.303685E-01   1.523773E-01
         4096   5.874013E-01   3.171048E-01
   ------------------------------------------------------

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


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

 ================================================
 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
 Fix E_NL in correl. sampling   :  F
 ---------------------------------------------------

 There are 35 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 1
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of 72.935312139436732 a.u./unit cell
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                35
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :          14.6 MiB
 Vectors of size C              :           312 KiB
 Matrices of size P^2           :          60.7 KiB
 ---------------------------------------------------
 Total memory required          :          15.0 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Ju  7.2544305E+00*     2.73091429E-08    -2.25820037E-08    -4.04176857E-09
    -8.29868606E-10    -1.86848853E-10    -4.35681017E-11    -1.00589197E-11
    -2.29556838E-12     2.68952614E-08    -2.14251193E-08    -3.94869377E-09
    -8.21440103E-10    -1.86665647E-10    -4.34802259E-11    -1.00836026E-11
    -2.30798759E-12 JX  4.0000000E+00*    -1.59090411E-07    -4.51559650E-08
    -7.68581531E-08    -1.95092352E-08    -5.85740801E-09    -3.18613124E-09
    -1.10292225E-09    -4.85498934E-10 Jf  3.0000000E+00*     7.42077275E-09
     3.22074196E-09     5.09191206E-09    -1.12402134E-08     2.39587711E-09
    -4.32980346E-09     2.02470480E-09     3.45341539E-09
    [*] : shallow parameters

            Energy (a.u./unit cell) : 93.303936479520303
             Error (a.u./unit cell) : 5.0921560850208908E-002
                    Variance (a.u.) : 1659.5234300297784

 Computing derivatives.
  [CPU time: 1m1s elapsed, 3h14m remaining]
 Done. [total CPU time: 3h38m]

 Performing matrix algebra.
  Found 8 parameters with negligible derivatives.
  Found 8 singularities inverting S (stage 1).
  Found 8 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  [CPU time: 2m52s elapsed, 28m39s remaining]
  Failed.
 Done. [total CPU time: 8m18s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Ju  7.25443054E+00     2.73091429E-08    -2.25820037E-08    -4.04176857E-09
    -8.29868606E-10    -1.86848853E-10    -4.35681017E-11    -1.00589197E-11
    -2.29556838E-12     2.68952614E-08    -2.14251193E-08    -3.94869377E-09
    -8.21440103E-10    -1.86665647E-10    -4.34802259E-11    -1.00836026E-11
    -2.30798759E-12 JX  4.00000000E+00    -1.59090411E-07    -4.51559650E-08
    -7.68581531E-08    -1.95092352E-08    -5.85740801E-09    -3.18613124E-09
    -1.10292225E-09    -4.85498934E-10 Jf  3.00000000E+00     7.42077275E-09
     3.22074196E-09     5.09191206E-09    -1.12402134E-08     2.39587711E-09
    -4.32980346E-09     2.02470480E-09     3.45341539E-09

            Energy (a.u./unit cell) : 93.303936479520303
             Error (a.u./unit cell) : 5.0921560850208908E-002
                    Variance (a.u.) : 1659.5234300297784

 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:
 ----------------------------------------------------------------
 Element, # up-spin, # down-spin
 Si            2          2
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (10000 moves).
  Performing timestep optimization.
  [CPU time: 1m elapsed, 27s remaining]
  Optimized DTVMC:  4.4838E-02
 Done. [total CPU time: 1m27s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  71.5793
 Acceptance ratio <levels 1-2>     (%)  =  49.9502
 Diffusion constant           (Bohr^2)  = 5.2741E-02
 Correlation time              (steps)  = 2.2164E+01 +- 3.6148E+00
 Efficiency               (au^-2 s^-1)  = 5.2738E-04

  Block average energies (au per primitive cell)

  Total energy                       (au) =          93.330013215993
  Standard error                        +/-           0.049802584163

  Kinetic energy KEI (used in Total) (au) =          28.377577479870
  Standard error                        +/-           0.022319143635

  Kinetic energy TI                  (au) =          27.898249298040
  Standard error                        +/-           0.161383511807

  Kinetic energy FISQ                (au) =          27.418921116210
  Standard error                        +/-           0.323448170586

  Potential energy                   (au) =          73.353453785998
  Standard error                        +/-           0.034353154372

  Ewald e-e interaction              (au) =          69.811073346089
  Standard error                        +/-           0.034061865135

  Ewald e-i interaction (local)      (au) =           3.547266336786
  Standard error                        +/-           0.003821053726

  Ewald e-i interaction (non-local)  (au) =          -0.004885896876
  Standard error                        +/-           0.000160481258

  Constant energy contributions      (au) =          -8.401018049876

  Var. of local energy per sim. cell (au) =        1587.390329179806
  Standard error                        +/-          22.217157240066


 Time taken in block    : : :      538.9487

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 1587.390329179806

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

 Reblocked VMC energy:       93.330013215993 +/-        0.235575873746
 Bad reblock convergence. Too few data points? Standard error in standard
 error larger than 10%.

 Reblock data for energy:
      mean:     93.330013215993 +/-       0.235575873746
    stderr:      0.235575873746 +/-       0.026979421614
    errfac:      4.730193778174 +/-       0.541727343410
    N_corr:     22.374733179077 +/-       5.124950618528
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   4.980258E-02   3.521751E-04
            2   6.735113E-02   6.735787E-04
            4   9.075995E-02   1.283796E-03
            8   1.195184E-01   2.391325E-03
           16   1.500429E-01   4.247253E-03
           32   1.749302E-01   7.005616E-03
           64   2.014902E-01   1.142775E-02
          128   2.191506E-01   1.763283E-02
          256   2.355759E-01   2.697942E-02  *** BEST ***
          512   2.679625E-01   4.371907E-02
         1024   3.111349E-01   7.354623E-02
         2048   4.191959E-01   1.484215E-01
         4096   5.091168E-01   2.748434E-01
   ------------------------------------------------------

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


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

 ================================================
 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
 Fix E_NL in correl. sampling   :  F
 ---------------------------------------------------

 There are 35 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 1
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of 73.409297471677419 a.u./unit cell
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                35
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :          14.6 MiB
 Vectors of size C              :           312 KiB
 Matrices of size P^2           :          60.7 KiB
 ---------------------------------------------------
 Total memory required          :          15.0 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Ju  7.2544305E+00*     2.73091429E-08    -2.25820037E-08    -4.04176857E-09
    -8.29868606E-10    -1.86848853E-10    -4.35681017E-11    -1.00589197E-11
    -2.29556838E-12     2.68952614E-08    -2.14251193E-08    -3.94869377E-09
    -8.21440103E-10    -1.86665647E-10    -4.34802259E-11    -1.00836026E-11
    -2.30798759E-12 JX  4.0000000E+00*    -1.59090411E-07    -4.51559650E-08
    -7.68581531E-08    -1.95092352E-08    -5.85740801E-09    -3.18613124E-09
    -1.10292225E-09    -4.85498934E-10 Jf  3.0000000E+00*     7.42077275E-09
     3.22074196E-09     5.09191206E-09    -1.12402134E-08     2.39587711E-09
    -4.32980346E-09     2.02470480E-09     3.45341539E-09
    [*] : shallow parameters

            Energy (a.u./unit cell) : 93.330053484081915
             Error (a.u./unit cell) : 4.9801890031011223E-002
                    Variance (a.u.) : 1587.3460804229985

 Computing derivatives.
  [CPU time: 1m1s elapsed, 3h50m remaining]
 Done. [total CPU time: 3h44m]

 Performing matrix algebra.
  Found 8 parameters with negligible derivatives.
  Found 8 singularities inverting S (stage 1).
  Found 8 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  [CPU time: 2m21s elapsed, 23m31s remaining]
  Failed.
 Done. [total CPU time: 9m2s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Ju  7.25443054E+00     2.73091429E-08    -2.25820037E-08    -4.04176857E-09
    -8.29868606E-10    -1.86848853E-10    -4.35681017E-11    -1.00589197E-11
    -2.29556838E-12     2.68952614E-08    -2.14251193E-08    -3.94869377E-09
    -8.21440103E-10    -1.86665647E-10    -4.34802259E-11    -1.00836026E-11
    -2.30798759E-12 JX  4.00000000E+00    -1.59090411E-07    -4.51559650E-08
    -7.68581531E-08    -1.95092352E-08    -5.85740801E-09    -3.18613124E-09
    -1.10292225E-09    -4.85498934E-10 Jf  3.00000000E+00     7.42077275E-09
     3.22074196E-09     5.09191206E-09    -1.12402134E-08     2.39587711E-09
    -4.32980346E-09     2.02470480E-09     3.45341539E-09

            Energy (a.u./unit cell) : 93.330053484081915
             Error (a.u./unit cell) : 4.9801890031011223E-002
                    Variance (a.u.) : 1587.3460804229985

 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:
 ----------------------------------------------------------------
 Element, # up-spin, # down-spin
 Si            2          2
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (10000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  4.5452E-02
  [CPU time: 1m elapsed, 2s remaining]
 Done. [total CPU time: 1m2s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  71.4830
 Acceptance ratio <levels 1-2>     (%)  =  49.7693
 Diffusion constant           (Bohr^2)  = 5.3187E-02
 Correlation time              (steps)  = 1.7056E+01 +- 2.4480E+00
 Efficiency               (au^-2 s^-1)  = 6.2902E-04

  Block average energies (au per primitive cell)

  Total energy                       (au) =          93.147266388349
  Standard error                        +/-           0.050339892690

  Kinetic energy KEI (used in Total) (au) =          28.315429043084
  Standard error                        +/-           0.022445311645

  Kinetic energy TI                  (au) =          28.066422839391
  Standard error                        +/-           0.201023019750

  Kinetic energy FISQ                (au) =          27.817416635698
  Standard error                        +/-           0.401523768832

  Potential energy                   (au) =          73.232855395141
  Standard error                        +/-           0.034659069306

  Ewald e-e interaction              (au) =          69.660479125534
  Standard error                        +/-           0.034200690621

  Ewald e-i interaction (local)      (au) =           3.577513522953
  Standard error                        +/-           0.003783960527

  Ewald e-i interaction (non-local)  (au) =          -0.005137253346
  Standard error                        +/-           0.000191557551

  Constant energy contributions      (au) =          -8.401018049876

  Var. of local energy per sim. cell (au) =        1621.827069459988
  Standard error                        +/-          23.019592586934


 Time taken in block    : : :      574.7097

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 1621.827069459988

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

 Reblocked VMC energy:       93.147266388349 +/-        0.262506785833
 Bad reblock convergence. Too few data points? Standard error in standard
 error larger than 10%.

 Reblock data for energy:
      mean:     93.147266388349 +/-       0.262506785833
    stderr:      0.262506785833 +/-       0.030063695143
    errfac:      5.214687036589 +/-       0.597214128537
    N_corr:     27.192960889569 +/-       6.228569548303
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   5.033989E-02   3.559746E-04
            2   6.813417E-02   6.814098E-04
            4   9.160798E-02   1.295792E-03
            8   1.202315E-01   2.405593E-03
           16   1.505582E-01   4.261840E-03
           32   1.753300E-01   7.021628E-03
           64   1.962277E-01   1.112928E-02
          128   2.139132E-01   1.721143E-02
          256   2.625068E-01   3.006370E-02  *** BEST ***
          512   3.012605E-01   4.915175E-02
         1024   3.639910E-01   8.604038E-02
         2048   3.965937E-01   1.404189E-01
         4096   5.656571E-01   3.053663E-01
   ------------------------------------------------------

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


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

 ================================================
 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
 Fix E_NL in correl. sampling   :  F
 ---------------------------------------------------

 There are 35 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 1
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of 73.011055552829347 a.u./unit cell
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                35
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :          14.6 MiB
 Vectors of size C              :           312 KiB
 Matrices of size P^2           :          60.7 KiB
 ---------------------------------------------------
 Total memory required          :          15.0 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Ju  7.2544305E+00*     2.73091429E-08    -2.25820037E-08    -4.04176857E-09
    -8.29868606E-10    -1.86848853E-10    -4.35681017E-11    -1.00589197E-11
    -2.29556838E-12     2.68952614E-08    -2.14251193E-08    -3.94869377E-09
    -8.21440103E-10    -1.86665647E-10    -4.34802259E-11    -1.00836026E-11
    -2.30798759E-12 JX  4.0000000E+00*    -1.59090411E-07    -4.51559650E-08
    -7.68581531E-08    -1.95092352E-08    -5.85740801E-09    -3.18613124E-09
    -1.10292225E-09    -4.85498934E-10 Jf  3.0000000E+00*     7.42077275E-09
     3.22074196E-09     5.09191206E-09    -1.12402134E-08     2.39587711E-09
    -4.32980346E-09     2.02470480E-09     3.45341539E-09
    [*] : shallow parameters

            Energy (a.u./unit cell) : 93.147269564682560
             Error (a.u./unit cell) : 5.0340535029633038E-002
                    Variance (a.u.) : 1621.8684589246150

 Computing derivatives.
  [CPU time: 1m elapsed, 3h4m remaining]
 Done. [total CPU time: 3h19m]

 Performing matrix algebra.
  Found 9 parameters with negligible derivatives.
  Found 9 singularities inverting S (stage 1).
  Found 9 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  [CPU time: 2m33s elapsed, 25m27s remaining]
  Failed.
 Done. [total CPU time: 6m21s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Ju  7.25443054E+00     2.73091429E-08    -2.25820037E-08    -4.04176857E-09
    -8.29868606E-10    -1.86848853E-10    -4.35681017E-11    -1.00589197E-11
    -2.29556838E-12     2.68952614E-08    -2.14251193E-08    -3.94869377E-09
    -8.21440103E-10    -1.86665647E-10    -4.34802259E-11    -1.00836026E-11
    -2.30798759E-12 JX  4.00000000E+00    -1.59090411E-07    -4.51559650E-08
    -7.68581531E-08    -1.95092352E-08    -5.85740801E-09    -3.18613124E-09
    -1.10292225E-09    -4.85498934E-10 Jf  3.00000000E+00     7.42077275E-09
     3.22074196E-09     5.09191206E-09    -1.12402134E-08     2.39587711E-09
    -4.32980346E-09     2.02470480E-09     3.45341539E-09

            Energy (a.u./unit cell) : 93.147269564682560
             Error (a.u./unit cell) : 5.0340535029633038E-002
                    Variance (a.u.) : 1621.8684589246150

 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:
 ----------------------------------------------------------------
 Element, # up-spin, # down-spin
 Si            2          2
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (10000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  4.4757E-02
  [CPU time: 1m elapsed, 3s remaining]
 Done. [total CPU time: 1m3s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  71.4961
 Acceptance ratio <levels 1-2>     (%)  =  49.9891
 Diffusion constant           (Bohr^2)  = 5.2694E-02
 Correlation time              (steps)  = 1.8272E+01 +- 2.7224E+00
 Efficiency               (au^-2 s^-1)  = 4.5643E-04

  Block average energies (au per primitive cell)

  Total energy                       (au) =          93.311501619857
  Standard error                        +/-           0.055966965374

  Kinetic energy KEI (used in Total) (au) =          28.315049952938
  Standard error                        +/-           0.032451775203

  Kinetic energy TI                  (au) =          31.336043938865
  Standard error                        +/-           3.404325521694

  Kinetic energy FISQ                (au) =          34.357037924792
  Standard error                        +/-           6.832146879773

  Potential energy                   (au) =          73.397469716795
  Standard error                        +/-           0.035235161292

  Ewald e-e interaction              (au) =          69.705095060669
  Standard error                        +/-           0.034828966731

  Ewald e-i interaction (local)      (au) =           3.695489841433
  Standard error                        +/-           0.002870343624

  Ewald e-i interaction (non-local)  (au) =          -0.003115185308
  Standard error                        +/-           0.000220853231

  Constant energy contributions      (au) =          -8.401018049876

  Var. of local energy per sim. cell (au) =        2004.672776404537
  Standard error                        +/-         353.027177593002


 Time taken in block    : : :      598.1462

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 2004.672776404537

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

 Reblocked VMC energy:       93.311501619857 +/-        0.240539902099
 Bad reblock convergence. Too few data points? Standard error in standard
 error larger than 10%.

 Reblock data for energy:
      mean:     93.311501619857 +/-       0.240539902099
    stderr:      0.240539902099 +/-       0.027547928956
    errfac:      4.297890737737 +/-       0.492217663970
    N_corr:     18.471864793527 +/-       4.230995477858
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   5.596697E-02   3.957660E-04
            2   7.283313E-02   7.284041E-04
            4   9.570849E-02   1.353793E-03
            8   1.244364E-01   2.489723E-03
           16   1.561977E-01   4.421477E-03
           32   1.837583E-01   7.359166E-03
           64   2.197114E-01   1.246119E-02
          128   2.317417E-01   1.864590E-02
          256   2.405399E-01   2.754793E-02  *** BEST ***
          512   2.769112E-01   4.517908E-02
         1024   3.581644E-01   8.466308E-02
         2048   3.857470E-01   1.365785E-01
         4096   4.471854E-01   2.414101E-01
   ------------------------------------------------------

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


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

 ================================================
 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
 Fix E_NL in correl. sampling   :  F
 ---------------------------------------------------

 There are 35 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 1
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of 70.924425912057416 a.u./unit cell
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                35
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :          14.6 MiB
 Vectors of size C              :           312 KiB
 Matrices of size P^2           :          60.7 KiB
 ---------------------------------------------------
 Total memory required          :          15.0 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Ju  7.2544305E+00*     2.73091429E-08    -2.25820037E-08    -4.04176857E-09
    -8.29868606E-10    -1.86848853E-10    -4.35681017E-11    -1.00589197E-11
    -2.29556838E-12     2.68952614E-08    -2.14251193E-08    -3.94869377E-09
    -8.21440103E-10    -1.86665647E-10    -4.34802259E-11    -1.00836026E-11
    -2.30798759E-12 JX  4.0000000E+00*    -1.59090411E-07    -4.51559650E-08
    -7.68581531E-08    -1.95092352E-08    -5.85740801E-09    -3.18613124E-09
    -1.10292225E-09    -4.85498934E-10 Jf  3.0000000E+00*     7.42077275E-09
     3.22074196E-09     5.09191206E-09    -1.12402134E-08     2.39587711E-09
    -4.32980346E-09     2.02470480E-09     3.45341539E-09
    [*] : shallow parameters

            Energy (a.u./unit cell) : 93.311616592812911
             Error (a.u./unit cell) : 5.5967976701888744E-002
                    Variance (a.u.) : 2004.7452263060231

 Computing derivatives.
  [CPU time: 1m elapsed, 3h12m remaining]
 Done. [total CPU time: 3h20m]

 Performing matrix algebra.
  Found 9 parameters with negligible derivatives.
  Found 9 singularities inverting S (stage 1).
  Found 9 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  [CPU time: 2m10s elapsed, 21m44s remaining]
  Failed.
 Done. [total CPU time: 6m13s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Ju  7.25443054E+00     2.73091429E-08    -2.25820037E-08    -4.04176857E-09
    -8.29868606E-10    -1.86848853E-10    -4.35681017E-11    -1.00589197E-11
    -2.29556838E-12     2.68952614E-08    -2.14251193E-08    -3.94869377E-09
    -8.21440103E-10    -1.86665647E-10    -4.34802259E-11    -1.00836026E-11
    -2.30798759E-12 JX  4.00000000E+00    -1.59090411E-07    -4.51559650E-08
    -7.68581531E-08    -1.95092352E-08    -5.85740801E-09    -3.18613124E-09
    -1.10292225E-09    -4.85498934E-10 Jf  3.00000000E+00     7.42077275E-09
     3.22074196E-09     5.09191206E-09    -1.12402134E-08     2.39587711E-09
    -4.32980346E-09     2.02470480E-09     3.45341539E-09

            Energy (a.u./unit cell) : 93.311616592812911
             Error (a.u./unit cell) : 5.5967976701888744E-002
                    Variance (a.u.) : 2004.7452263060231

 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:
 ----------------------------------------------------------------
 Element, # up-spin, # down-spin
 Si            2          2
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (10000 moves).
  Performing timestep optimization.
  [CPU time: 1m elapsed, 12s remaining]
  Optimized DTVMC:  4.4469E-02
 Done. [total CPU time: 1m13s]

 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>        (%)  =  71.6517
 Acceptance ratio <levels 1-2>     (%)  =  50.0428
 Diffusion constant           (Bohr^2)  = 5.2484E-02
 Correlation time              (steps)  = 1.7365E+01 +- 2.5164E+00
 Efficiency               (au^-2 s^-1)  = 5.6434E-04

  Block average energies (au per primitive cell)

  Total energy                       (au) =          93.249729156391
  Standard error                        +/-           0.050197294776

  Kinetic energy KEI (used in Total) (au) =          28.267488683541
  Standard error                        +/-           0.022799130721

  Kinetic energy TI                  (au) =          28.227953153583
  Standard error                        +/-           0.206804592621

  Kinetic energy FISQ                (au) =          28.188417623625
  Standard error                        +/-           0.415925890588

  Potential energy                   (au) =          73.383258522726
  Standard error                        +/-           0.034190292188

  Ewald e-e interaction              (au) =          69.570174430391
  Standard error                        +/-           0.033545867496

  Ewald e-i interaction (local)      (au) =           3.815898348453
  Standard error                        +/-           0.003017059653

  Ewald e-i interaction (non-local)  (au) =          -0.002814256118
  Standard error                        +/-           0.000237607955

  Constant energy contributions      (au) =          -8.401018049876

  Var. of local energy per sim. cell (au) =        1612.651777826791
  Standard error                        +/-          23.415504660025


 Time taken in block    : : :      632.7569

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 1612.651777826791

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

 Reblocked VMC energy:       93.249729156391 +/-        0.211728860368
 Bad reblock convergence. Too few data points? Standard error in standard
 error larger than 10%.

 Reblock data for energy:
      mean:     93.249729156391 +/-       0.211728860368
    stderr:      0.211728860368 +/-       0.024248332823
    errfac:      4.217933681717 +/-       0.483060549997
    N_corr:     17.790964543360 +/-       4.075034728278
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   5.019729E-02   3.549662E-04
            2   6.783614E-02   6.784293E-04
            4   9.115177E-02   1.289339E-03
            8   1.197709E-01   2.396376E-03
           16   1.502017E-01   4.251749E-03
           32   1.791223E-01   7.173502E-03
           64   1.873832E-01   1.062765E-02
          128   2.013715E-01   1.620232E-02
          256   2.117289E-01   2.424833E-02  *** BEST ***
          512   2.424877E-01   3.956275E-02
         1024   2.744684E-01   6.487897E-02
         2048   2.582966E-01   9.145312E-02
         4096   8.858067E-02   4.781969E-02
   ------------------------------------------------------

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


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

 ================================================
 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
 Fix E_NL in correl. sampling   :  F
 ---------------------------------------------------

 There are 35 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 1
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of 73.170337445029674 a.u./unit cell
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                35
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :          14.6 MiB
 Vectors of size C              :           312 KiB
 Matrices of size P^2           :          60.7 KiB
 ---------------------------------------------------
 Total memory required          :          15.0 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Ju  7.2544305E+00*     2.73091429E-08    -2.25820037E-08    -4.04176857E-09
    -8.29868606E-10    -1.86848853E-10    -4.35681017E-11    -1.00589197E-11
    -2.29556838E-12     2.68952614E-08    -2.14251193E-08    -3.94869377E-09
    -8.21440103E-10    -1.86665647E-10    -4.34802259E-11    -1.00836026E-11
    -2.30798759E-12 JX  4.0000000E+00*    -1.59090411E-07    -4.51559650E-08
    -7.68581531E-08    -1.95092352E-08    -5.85740801E-09    -3.18613124E-09
    -1.10292225E-09    -4.85498934E-10 Jf  3.0000000E+00*     7.42077275E-09
     3.22074196E-09     5.09191206E-09    -1.12402134E-08     2.39587711E-09
    -4.32980346E-09     2.02470480E-09     3.45341539E-09
    [*] : shallow parameters

            Energy (a.u./unit cell) : 93.249802718022508
             Error (a.u./unit cell) : 5.0198663182482089E-002
                    Variance (a.u.) : 1612.7397025973009

 Computing derivatives.
  [CPU time: 1m1s elapsed, 4h8m remaining]
 Done. [total CPU time: 3h29m]

 Performing matrix algebra.
  Found 9 parameters with negligible derivatives.
  Found 9 singularities inverting S (stage 1).
  Found 9 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  [CPU time: 2m11s elapsed, 21m52s remaining]
  Failed.
 Done. [total CPU time: 6m43s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Ju  7.25443054E+00     2.73091429E-08    -2.25820037E-08    -4.04176857E-09
    -8.29868606E-10    -1.86848853E-10    -4.35681017E-11    -1.00589197E-11
    -2.29556838E-12     2.68952614E-08    -2.14251193E-08    -3.94869377E-09
    -8.21440103E-10    -1.86665647E-10    -4.34802259E-11    -1.00836026E-11
    -2.30798759E-12 JX  4.00000000E+00    -1.59090411E-07    -4.51559650E-08
    -7.68581531E-08    -1.95092352E-08    -5.85740801E-09    -3.18613124E-09
    -1.10292225E-09    -4.85498934E-10 Jf  3.00000000E+00     7.42077275E-09
     3.22074196E-09     5.09191206E-09    -1.12402134E-08     2.39587711E-09
    -4.32980346E-09     2.02470480E-09     3.45341539E-09

            Energy (a.u./unit cell) : 93.249802718022508
             Error (a.u./unit cell) : 5.0198663182482089E-002
                    Variance (a.u.) : 1612.7397025973009

 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:
 ----------------------------------------------------------------
 Element, # up-spin, # down-spin
 Si            2          2
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (10000 moves).
  Performing timestep optimization.
  [CPU time: 1m elapsed, 16s remaining]
  Optimized DTVMC:  4.4547E-02
 Done. [total CPU time: 1m18s]

 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>        (%)  =  71.6495
 Acceptance ratio <levels 1-2>     (%)  =  50.0082
 Diffusion constant           (Bohr^2)  = 5.2485E-02
 Correlation time              (steps)  = 2.6262E+01 +- 4.6831E+00
 Efficiency               (au^-2 s^-1)  = 3.4702E-04

  Block average energies (au per primitive cell)

  Total energy                       (au) =          92.963905874618
  Standard error                        +/-           0.051635366386

  Kinetic energy KEI (used in Total) (au) =          28.278551428413
  Standard error                        +/-           0.022870093742

  Kinetic energy TI                  (au) =          27.960799340811
  Standard error                        +/-           0.223032782515

  Kinetic energy FISQ                (au) =          27.643047253210
  Standard error                        +/-           0.446290801413

  Potential energy                   (au) =          73.086372496081
  Standard error                        +/-           0.035252511632

  Ewald e-e interaction              (au) =          69.463726476834
  Standard error                        +/-           0.035071284008

  Ewald e-i interaction (local)      (au) =           3.627605579650
  Standard error                        +/-           0.003957132562

  Ewald e-i interaction (non-local)  (au) =          -0.004959560403
  Standard error                        +/-           0.000234932440

  Constant energy contributions      (au) =          -8.401018049876

  Var. of local energy per sim. cell (au) =        1706.375079548168
  Standard error                        +/-          24.172923466104


 Time taken in block    : : :      643.0538

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 1706.375079548168

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

 Reblocked VMC energy:       92.963905874618 +/-        0.247076537571
 Bad reblock convergence. Too few data points? Standard error in standard
 error larger than 10%.

 Reblock data for energy:
      mean:     92.963905874618 +/-       0.247076537571
    stderr:      0.247076537571 +/-       0.028296539760
    errfac:      4.785025358883 +/-       0.548006952226
    N_corr:     22.896467685157 +/-       5.244454326494
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   5.163537E-02   3.651354E-04
            2   7.010784E-02   7.011486E-04
            4   9.461607E-02   1.338341E-03
            8   1.249479E-01   2.499958E-03
           16   1.590705E-01   4.502798E-03
           32   1.916212E-01   7.674061E-03
           64   2.202080E-01   1.248935E-02
          128   2.427486E-01   1.953151E-02
          256   2.470765E-01   2.829654E-02  *** BEST ***
          512   3.055712E-01   4.985507E-02
         1024   3.720485E-01   8.794501E-02
         2048   5.007462E-01   1.772954E-01
         4096   7.063413E-01   3.813137E-01
   ------------------------------------------------------

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


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

 =================================================
 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
 Fix E_NL in correl. sampling   :  F
 ---------------------------------------------------

 There are 35 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 1
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of 72.310284173875942 a.u./unit cell
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                35
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :          14.6 MiB
 Vectors of size C              :           312 KiB
 Matrices of size P^2           :          60.7 KiB
 ---------------------------------------------------
 Total memory required          :          15.0 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Ju  7.2544305E+00*     2.73091429E-08    -2.25820037E-08    -4.04176857E-09
    -8.29868606E-10    -1.86848853E-10    -4.35681017E-11    -1.00589197E-11
    -2.29556838E-12     2.68952614E-08    -2.14251193E-08    -3.94869377E-09
    -8.21440103E-10    -1.86665647E-10    -4.34802259E-11    -1.00836026E-11
    -2.30798759E-12 JX  4.0000000E+00*    -1.59090411E-07    -4.51559650E-08
    -7.68581531E-08    -1.95092352E-08    -5.85740801E-09    -3.18613124E-09
    -1.10292225E-09    -4.85498934E-10 Jf  3.0000000E+00*     7.42077275E-09
     3.22074196E-09     5.09191206E-09    -1.12402134E-08     2.39587711E-09
    -4.32980346E-09     2.02470480E-09     3.45341539E-09
    [*] : shallow parameters

            Energy (a.u./unit cell) : 92.963884731962608
             Error (a.u./unit cell) : 5.1634001395216664E-002
                    Variance (a.u.) : 1706.2848640519915

 Computing derivatives.
  [CPU time: 1m1s elapsed, 4h7m remaining]
 Done. [total CPU time: 3h37m]

 Performing matrix algebra.
  Found 9 parameters with negligible derivatives.
  Found 9 singularities inverting S (stage 1).
  Found 9 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  [CPU time: 2m27s elapsed, 24m27s remaining]
  Succeeded.
 Done. [total CPU time: 18m5s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Ju  6.99028854E+00     8.09670275E-06    -4.77529082E-06    -1.11595377E-06
    -2.37056264E-07    -5.51836161E-08    -1.31378427E-08    -3.11194306E-09
    -7.29848869E-10     8.01983733E-06    -4.07148384E-06    -1.09239747E-06
    -2.36336904E-07    -5.54802680E-08    -1.32402058E-08    -3.14508290E-09
    -7.34869988E-10 JX  6.30948360E-01    -4.74137859E-05    -4.51559650E-08
    -1.36856565E-05    -5.83256789E-06    -1.54178875E-06    -8.96768337E-07
    -3.21336762E-07    -1.07908034E-07 Jf  3.62511770E+00     7.42077275E-09
     3.22074196E-09     5.09191206E-09    -1.12402134E-08     2.39587711E-09
    -4.32980346E-09     2.02470480E-09     3.45341539E-09

            Energy (a.u./unit cell) : 92.690724325340000
             Error (a.u./unit cell) : 5.6179141481604751E-002
                    Variance (a.u.) : 2019.9014000705045

 Writing parameters to correlation.out.10.

 Computing derivatives.
  [CPU time: 1m1s elapsed, 3h38m remaining]
 Done. [total CPU time: 3h47m]

 Performing matrix algebra.
  Found 9 parameters with negligible derivatives.
  Found 9 singularities inverting S (stage 1).
  Found 9 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  [CPU time: 2m12s elapsed, 22m4s remaining]
  Succeeded.
 Done. [total CPU time: 9m2s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 Ju  6.99030554E+00     8.10414802E-06    -4.78036907E-06    -1.11732618E-06
    -2.37329736E-07    -5.52452570E-08    -1.31522001E-08    -3.11529299E-09
    -7.30622382E-10     8.02720134E-06    -4.07654124E-06    -1.09374927E-06
    -2.36609327E-07    -5.55419537E-08    -1.32545958E-08    -3.14843940E-09
    -7.35643870E-10 JX  6.30948360E-01    -4.74137859E-05    -4.51559650E-08
    -1.36856565E-05    -5.83256789E-06    -1.54178875E-06    -8.96768337E-07
    -3.21336762E-07    -1.07908034E-07 Jf  3.62374323E+00     7.17334367E-09
     3.13911724E-09     4.91756580E-09    -1.04646857E-08     2.30195464E-09
    -3.78791190E-09     1.99262171E-09     3.39607223E-09

            Energy (a.u./unit cell) : 92.684478506625112
             Error (a.u./unit cell) : 5.6189194859689193E-002
                    Variance (a.u.) : 2020.6243961472780

 Writing parameters to correlation.out.10.

 Computing derivatives.
  [CPU time: 1m1s elapsed, 4h33m remaining]
 Done. [total CPU time: 3h55m]

 Performing matrix algebra.
  Found 9 parameters with negligible derivatives.
  Found 9 singularities inverting S (stage 1).
  Found 9 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  [CPU time: 2m15s elapsed, 22m35s remaining]
  Succeeded.
 Done. [total CPU time: 8m23s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 Ju  6.99032252E+00     8.11159233E-06    -4.78544675E-06    -1.11869839E-06
    -2.37603169E-07    -5.53068889E-08    -1.31665554E-08    -3.11864243E-09
    -7.31395788E-10     8.03456438E-06    -4.08159725E-06    -1.09510083E-06
    -2.36881705E-07    -5.56036301E-08    -1.32689837E-08    -3.15179544E-09
    -7.36417650E-10 JX  6.30948360E-01    -4.74137859E-05    -4.51559650E-08
    -1.36856565E-05    -5.83256789E-06    -1.54178875E-06    -8.96768337E-07
    -3.21336762E-07    -1.07908034E-07 Jf  3.62239332E+00     6.89784165E-09
     3.05783939E-09     4.75117613E-09    -9.48231112E-09     2.20755417E-09
    -3.20347371E-09     1.96100638E-09     3.33888176E-09

            Energy (a.u./unit cell) : 92.678335181188132
             Error (a.u./unit cell) : 5.6202629774984775E-002
                    Variance (a.u.) : 2021.5907799193631

 Writing parameters to correlation.out.10.

 Computing derivatives.
  [CPU time: 1m1s elapsed, 3h10m remaining]
 Done. [total CPU time: 3h48m]

 Performing matrix algebra.
  Found 9 parameters with negligible derivatives.
  Found 9 singularities inverting S (stage 1).
  Found 9 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  [CPU time: 2m14s elapsed, 22m20s remaining]
  Succeeded.
 Done. [total CPU time: 8m24s]

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 Ju  6.99033951E+00     8.11903815E-06    -4.79052598E-06    -1.12007087E-06
    -2.37876654E-07    -5.53685329E-08    -1.31809136E-08    -3.12199251E-09
    -7.32169335E-10     8.04192890E-06    -4.08665536E-06    -1.09645268E-06
    -2.37154139E-07    -5.56653184E-08    -1.32833742E-08    -3.15515208E-09
    -7.37191562E-10 JX  6.30948360E-01    -4.74137859E-05    -4.51559650E-08
    -1.36856565E-05    -5.83256789E-06    -1.54178875E-06    -8.96768337E-07
    -3.21336762E-07    -1.07908034E-07 Jf  3.62102719E+00     6.58532485E-09
     2.97312244E-09     4.38440191E-09    -8.26729834E-09     2.16456520E-09
    -2.61364344E-09     1.92953957E-09     3.28512955E-09

            Energy (a.u./unit cell) : 92.672260138156830
             Error (a.u./unit cell) : 5.6211868989122477E-002
                    Variance (a.u.) : 2022.2554977601721

 Writing parameters to correlation.out.10.

 Exceeded maximum number of iterations.


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

 ====================================
 PERFORMING POST-FIT VMC CALCULATION.
 ====================================


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

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


 Running VMC equilibration (10000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  4.4998E-02
  [CPU time: 1m elapsed, 6s remaining]
 Done. [total CPU time: 1m6s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  71.4819
 Acceptance ratio <levels 1-2>     (%)  =  49.8494
 Diffusion constant           (Bohr^2)  = 5.2886E-02
 Correlation time              (steps)  = 2.2988E+01 +- 3.8329E+00
 Efficiency               (au^-2 s^-1)  = 4.0658E-04

  Block average energies (au per primitive cell)

  Total energy                       (au) =          93.059402745697
  Standard error                        +/-           0.050728550079

  Kinetic energy KEI (used in Total) (au) =          28.205428523445
  Standard error                        +/-           0.022411879856

  Kinetic energy TI                  (au) =          28.213783565930
  Standard error                        +/-           0.304521013793

  Kinetic energy FISQ                (au) =          28.222138608415
  Standard error                        +/-           0.605921455747

  Potential energy                   (au) =          73.254992272128
  Standard error                        +/-           0.034955930195

  Ewald e-e interaction              (au) =          69.595352751864
  Standard error                        +/-           0.034629571753

  Ewald e-i interaction (local)      (au) =           3.663465499455
  Standard error                        +/-           0.003148990148

  Ewald e-i interaction (non-local)  (au) =          -0.003825979191
  Standard error                        +/-           0.000210681495

  Constant energy contributions      (au) =          -8.401018049876

  Var. of local energy per sim. cell (au) =        1646.966907622620
  Standard error                        +/-          25.162836999853


 Time taken in block    : : :      649.6300

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 1646.966907622620

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

 Reblocked VMC energy:       93.059402745697 +/-        0.263450005058
 Bad reblock convergence. Too few data points? Standard error in standard
 error larger than 10%.

 Reblock data for energy:
      mean:     93.059402745697 +/-       0.263450005058
    stderr:      0.263450005058 +/-       0.030171717704
    errfac:      5.193328109036 +/-       0.594767988776
    N_corr:     26.970656848105 +/-       6.177650628927
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   5.072855E-02   3.587230E-04
            2   6.873087E-02   6.873774E-04
            4   9.241373E-02   1.307189E-03
            8   1.212163E-01   2.425296E-03
           16   1.510341E-01   4.275311E-03
           32   1.806594E-01   7.235061E-03
           64   2.034313E-01   1.153784E-02
          128   2.263244E-01   1.821003E-02
          256   2.634500E-01   3.017172E-02  *** BEST ***
          512   3.396544E-01   5.541586E-02
         1024   3.953907E-01   9.346266E-02
         2048   4.760276E-01   1.685435E-01
         4096   6.420057E-01   3.465826E-01
   ------------------------------------------------------

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


 Total CASINO CPU time  : : :   229308.7031
 Total CASINO real time : : :   230161.6875


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2013/07/09 11:41:14.745

Job finished: Tue Jul  9 11:41:15 IRDT 2013
