CASINO v2.12.1 (7 March 2013)
Running on ut [linuxpc-gnu-parallel.ut]
Binary compiled in opt mode
Job started: Thu Jul  4 10:29:20 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 2013/07/04 10:29:20.505

 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/Variance 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)     :  6
 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)          :  T
 OPT_MAXITER (max num iterations)         :  4
 OPT_MAXEVAL (max num evaluations)        :  200
 VM_SMOOTH_LIMITS (smooth limiting)       :  T
 VM_REWEIGHT (reweighting)                :  F
 VM_FILTER (filter outlying configs)      :  F
 VM_USE_E_GUESS (use guess energy)        :  F

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

 Number of diffusion types : 1

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

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

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

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

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

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


 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:  9.8878E-01
 Done. [total CPU time: 26s]

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

 Starting VMC.

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

 Acceptance ratio         (%)  =  50.1088
 Diffusion constant  (Bohr^2)  = 1.1389E+00
 Correlation time     (steps)  = 1.3710E+00 +- 5.8166E-02
 Efficiency      (au^-2 s^-1)  = 1.9687E+00

  Block average energies (au per primitive cell)

  Total energy                       (au) =          -7.634736534531
  Standard error                        +/-           0.003356051964

  Kinetic energy KEI (used in Total) (au) =           3.245946035250
  Standard error                        +/-           0.003280177807

  Kinetic energy TI                  (au) =           3.222763255256
  Standard error                        +/-           0.020575447019

  Kinetic energy FISQ                (au) =           3.199580475262
  Standard error                        +/-           0.041196611714

  Potential energy                   (au) =          -2.479664519905
  Standard error                        +/-           0.004705414028

  Ewald e-e interaction              (au) =          -1.592394762282
  Standard error                        +/-           0.003351251235

  Ewald e-i interaction (local)      (au) =          -1.031166604414
  Standard error                        +/-           0.003725034739

  Ewald e-i interaction (non-local)  (au) =           0.143896846791
  Standard error                        +/-           0.002377480164

  Constant energy contributions      (au) =          -8.401018049876

  Var. of local energy per sim. cell (au) =           7.208374261233
  Standard error                        +/-           0.152410952839


 Time taken in block    : : :      513.9800

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 7.208374261233

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

 Reblocked VMC energy:       -7.634736534531 +/-        0.003650584635

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


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

 ==================================================
 PERFORMING VARIANCE MINIMIZATION CALCULATION No. 1
 ==================================================

 Variance minimization configuration
 ===================================

 Number of nodes                                       : 1
 Total number of configurations                        : 10000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             35
 Number of configurations       :          10000
 -----------------------------------------------
 Electron positions             :       14.6 MiB
 Other energy buffers           :       78.1 KiB
 Local energies                 :       2.74 MiB
 NL2SOL work array (real)       :       2.91 MiB
 NL2SOL work array (int)        :          380 B
 -----------------------------------------------
 Total memory required          :       20.3 MiB
 -----------------------------------------------

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

 Optimization monitor :
 ----------------------
 Function evaluations : 1
 NL2SOL iteration     : 0

 Current parameters:
 Ju  7.25443054E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00 JX  4.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00 Jf  3.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00

    Unreweighted variance of energy (a.u.)  :   5.963973E+00
 Unreweighted mean energy (a.u./unit cell)  :  -7.884832E+00

 Computing derivatives.
  [CPU time: 1m elapsed, 1h41m remaining]
 Done. [total CPU time: 1h39m]

 Optimization monitor :
 ----------------------
 Function evaluations : 2
 NL2SOL iteration     : 1

 Current parameters:
 Ju  7.24895216E+00     1.53363199E-03     5.55582216E-07     5.01995991E-05
    -2.90490567E-05     6.20440892E-06    -1.66784417E-07    -1.03603839E-07
     1.00250235E-08     2.15784768E-03     2.17987301E-05     5.98635166E-05
    -2.34579831E-05     1.94753959E-06     6.75628468E-07    -1.52924067E-07
     9.41588216E-09 JX  4.00000000E+00    -5.58098010E-03     2.10924904E-02
    -3.54741025E-02     1.44187327E-02     5.52249423E-03    -5.96360675E-03
     1.63295721E-03    -1.49790075E-04 Jf  3.00000000E+00     2.81901270E-04
     5.39276607E-04    -2.90482919E-04    -1.11364384E-04    -5.32541963E-05
     6.54994623E-04    -1.30310839E-04     2.75527321E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   5.963973E+00 ->   9.863225E-01
 Unreweighted mean energy (a.u./unit cell)  :  -7.884832E+00 ->  -7.845243E+00


 Writing parameters to correlation.out.1.

 Current parameters:
 Ju  2.50512780E+00     1.53499507E-03    -2.07867579E-06     5.22792144E-05
    -2.94910556E-05     6.21042904E-06    -1.70335974E-07    -1.01809506E-07
     9.90735899E-09     2.15776575E-03     2.87039552E-05     5.04531862E-05
    -1.75392570E-05     7.14871806E-08     9.66882441E-07    -1.71863045E-07
     9.66402249E-09 JX  4.00000000E+00    -5.16501658E-03     7.01993294E-03
     9.04626087E-03    -4.63200800E-02     4.90538615E-02    -2.29937847E-02
     5.06582886E-03    -4.28548202E-04 Jf  3.00000000E+00     2.73305165E-04
     6.36954832E-04    -3.70045657E-04    -4.15192270E-05    -9.27902169E-05
     6.22884812E-04    -1.21364584E-04     3.53811303E-05

 Rejected step:
 Variance  :   9.863225E-01 ->   8.440112E+00
 Energy    :  -7.845243E+00 ->  -7.696035E+00

 Computing derivatives.
  [CPU time: 1m elapsed, 1h37m remaining]
 Done. [total CPU time: 1h44m]

 Optimization monitor :
 ----------------------
 Function evaluations : 4
 NL2SOL iteration     : 2

 Current parameters:
 Ju  7.24895217E+00     1.48745733E-03    -5.47147016E-05     9.65919795E-05
    -4.84779169E-05     1.02596088E-05    -2.96151038E-07    -1.73113011E-07
     1.71651415E-08     2.18568257E-03     6.69541905E-05     2.79432077E-05
    -1.19178327E-05     1.26338848E-07     9.83095780E-07    -2.20983310E-07
     1.57314407E-08 JX  3.95383546E+00    -5.05257654E-03     8.98809597E-03
     8.38576924E-03    -4.90236422E-02     5.25845042E-02    -2.47961146E-02
     5.48842904E-03    -4.66535574E-04 Jf  3.03001417E+00     1.80498060E-04
     2.42352472E-04    -1.49351528E-04    -1.06629593E-04    -2.58883240E-05
     3.20243873E-04    -6.09298769E-05     9.92927776E-06

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   9.863225E-01 ->   9.421398E-01
 Unreweighted mean energy (a.u./unit cell)  :  -7.845243E+00 ->  -7.836355E+00


 Writing parameters to correlation.out.1.

 Computing derivatives.
  [CPU time: 1m elapsed, 1h37m remaining]
 Done. [total CPU time: 1h56m]

 Optimization monitor :
 ----------------------
 Function evaluations : 5
 NL2SOL iteration     : 3

 Current parameters:
 Ju  6.88168741E+00     1.42516859E-03    -4.31744617E-05     7.50448617E-05
    -3.58174104E-05     7.38265326E-06    -2.77359200E-07    -9.78800624E-08
     9.82049383E-09     2.09795281E-03     7.92627082E-05     8.86983646E-06
    -3.68663099E-06    -3.63139618E-07     3.84268178E-07    -6.50576708E-08
     4.08906380E-09 JX  3.93885628E+00    -5.00566714E-03     7.50671033E-03
     1.43328250E-02    -5.83825827E-02     5.99428848E-02    -2.78651959E-02
     6.13678477E-03    -5.21097904E-04 Jf  3.07231906E+00     1.63418672E-04
     2.10390921E-04    -1.28916462E-04    -9.75523869E-05    -2.06425792E-05
     2.90260440E-04    -5.51305634E-05     8.75372127E-06

 NL2SOL return code : 4
 Relative function convergence.

 Successful optimization: some degree of confidence in minimum.

 Iterations           : 3
 Function evaluations : 8
 Variance reduced to  : 0.94213979E+00

 Writing parameters to correlation.out.1.


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

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


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

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 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:  7.4190E-01
 Done. [total CPU time: 50s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  55.0978
 Acceptance ratio <levels 1-2>     (%)  =  49.8302
 Diffusion constant           (Bohr^2)  = 8.4753E-01
 Correlation time              (steps)  = 1.2021E+00 +- 5.0999E-02
 Efficiency               (au^-2 s^-1)  = 1.0261E+01

  Block average energies (au per primitive cell)

  Total energy                       (au) =          -7.883152149277
  Standard error                        +/-           0.001208269271

  Kinetic energy KEI (used in Total) (au) =           3.416175515377
  Standard error                        +/-           0.003916728998

  Kinetic energy TI                  (au) =           3.404885997080
  Standard error                        +/-           0.014374795384

  Kinetic energy FISQ                (au) =           3.393596478783
  Standard error                        +/-           0.028848349464

  Potential energy                   (au) =          -2.898309614779
  Standard error                        +/-           0.004097685990

  Ewald e-e interaction              (au) =          -1.972158486993
  Standard error                        +/-           0.002521899269

  Ewald e-i interaction (local)      (au) =          -1.056903113332
  Standard error                        +/-           0.003459250448

  Ewald e-i interaction (non-local)  (au) =           0.130751985546
  Standard error                        +/-           0.002352314863

  Constant energy contributions      (au) =          -8.401018049876

  Var. of local energy per sim. cell (au) =           0.934345364653
  Standard error                        +/-           0.022981921083


 Time taken in block    : : :      867.6893

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 0.934345364653

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

 Reblocked VMC energy:       -7.883152149277 +/-        0.001289165551

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


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

 ==================================================
 PERFORMING VARIANCE MINIMIZATION CALCULATION No. 2
 ==================================================

 Variance minimization configuration
 ===================================

 Number of nodes                                       : 1
 Total number of configurations                        : 10000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             35
 Number of configurations       :          10000
 -----------------------------------------------
 Electron positions             :       14.6 MiB
 Other energy buffers           :       78.1 KiB
 Local energies                 :       2.74 MiB
 NL2SOL work array (real)       :       2.91 MiB
 NL2SOL work array (int)        :          380 B
 -----------------------------------------------
 Total memory required          :       20.3 MiB
 -----------------------------------------------

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

 Optimization monitor :
 ----------------------
 Function evaluations : 1
 NL2SOL iteration     : 0

 Current parameters:
 Ju  7.24895217E+00     1.48745733E-03    -5.47147016E-05     9.65919795E-05
    -4.84779169E-05     1.02596088E-05    -2.96151038E-07    -1.73113011E-07
     1.71651415E-08     2.18568257E-03     6.69541905E-05     2.79432077E-05
    -1.19178327E-05     1.26338848E-07     9.83095780E-07    -2.20983310E-07
     1.57314407E-08 JX  3.95383546E+00    -5.05257654E-03     8.98809597E-03
     8.38576924E-03    -4.90236422E-02     5.25845042E-02    -2.47961146E-02
     5.48842904E-03    -4.66535574E-04 Jf  3.03001417E+00     1.80498060E-04
     2.42352472E-04    -1.49351528E-04    -1.06629593E-04    -2.58883240E-05
     3.20243873E-04    -6.09298769E-05     9.92927776E-06

    Unreweighted variance of energy (a.u.)  :   9.343454E-01
 Unreweighted mean energy (a.u./unit cell)  :  -7.883152E+00

 Computing derivatives.
  [CPU time: 1m elapsed, 1h37m remaining]
 Done. [total CPU time: 1h51m]

 Optimization monitor :
 ----------------------
 Function evaluations : 2
 NL2SOL iteration     : 1

 Current parameters:
 Ju  6.68805911E+00     1.39891346E-03     1.27876625E-04    -1.81955142E-04
     1.33500259E-04    -5.15777660E-05     1.07917092E-05    -1.14797072E-06
     4.88696504E-08     2.10666681E-03     1.42284536E-04    -5.30905771E-05
     1.11685240E-05     2.09947073E-06    -1.37890626E-06     2.28278524E-07
    -1.26125799E-08 JX  3.95139098E+00    -5.57360023E-03     1.62668721E-02
    -8.63471315E-03    -2.99991741E-02     4.06114330E-02    -2.04540335E-02
     4.64421214E-03    -3.98923994E-04 Jf  2.93834986E+00     1.75054384E-04
     1.29595982E-04    -2.11688943E-05     5.74340178E-04    -2.07743771E-04
    -1.96384031E-04     1.00413926E-04    -9.18748984E-05

 Rejected step:
 Variance  :   9.343454E-01 ->   1.145328E+00
 Energy    :  -7.883152E+00 ->  -7.905600E+00

 Current parameters:
 Ju  6.64886966E+00     1.41257792E-03    -4.00921016E-06     2.13578416E-05
    -4.84111300E-06    -1.53803820E-06     8.08410923E-07    -1.11566131E-07
     5.14725122E-09     2.10329217E-03     1.49803609E-04    -6.85574468E-05
     2.44301094E-05    -3.64473642E-06    -6.13938299E-08     7.59555746E-08
    -5.63544380E-09 JX  3.94366132E+00    -5.50005127E-03     1.32871239E-02
     8.93709051E-04    -4.32195709E-02     5.02076318E-02    -2.42451484E-02
     5.41457415E-03    -4.61947456E-04 Jf  2.96293341E+00     1.60311744E-04
     1.46219234E-04    -3.81233465E-05     5.93465060E-04    -2.12262961E-04
    -2.12262216E-04     1.02708754E-04    -8.84308369E-05

 Rejected step:
 Variance  :   9.343454E-01 ->   1.176299E+00
 Energy    :  -7.883152E+00 ->  -7.908381E+00

 Current parameters:
 Ju  6.87049646E+00     1.43916685E-03    -7.57557583E-05     1.11291455E-04
    -5.04586174E-05     9.21167601E-06    -1.82280218E-07    -1.27544610E-07
     1.08124132E-08     2.13172898E-03     9.81662654E-05    -5.20585741E-06
    -2.12252513E-06    -9.18694268E-07     8.63646080E-07    -1.76807004E-07
     1.17415930E-08 JX  3.94790014E+00    -5.35970438E-03     1.09529185E-02
     6.06467075E-03    -4.81439836E-02     5.26053973E-02    -2.48454330E-02
     5.48276117E-03    -4.64064934E-04 Jf  2.93149686E+00     2.02809383E-04
     2.36241935E-04    -8.05605601E-05     5.50448285E-04    -2.08160102E-04
    -6.46940393E-05     7.09104046E-05    -7.87053911E-05

 Rejected step:
 Variance  :   9.343454E-01 ->   1.024495E+00
 Energy    :  -7.883152E+00 ->  -7.895030E+00

 Current parameters:
 Ju  6.96136791E+00     1.43464676E-03    -4.84679840E-05     9.70216810E-05
    -5.01201957E-05     1.01600186E-05    -2.36044146E-07    -1.62897323E-07
     1.49045844E-08     2.14367031E-03     7.80089566E-05     1.69331361E-05
    -1.08926960E-05     2.43201110E-07     9.82609410E-07    -2.21453831E-07
     1.48889316E-08 JX  3.95114390E+00    -5.31818120E-03     9.69101080E-03
     7.85580827E-03    -4.89197530E-02     5.26159675E-02    -2.48005140E-02
     5.48491843E-03    -4.66220132E-04 Jf  2.92053943E+00     2.67390773E-04
     3.14280139E-04    -1.14700708E-04     3.73278722E-04    -1.34813642E-04
     2.67241301E-04    -1.53635525E-05    -3.92200553E-05

 Rejected step:
 Variance  :   9.343454E-01 ->   9.797074E-01
 Energy    :  -7.883152E+00 ->  -7.891000E+00

 Current parameters:
 Ju  7.04834760E+00     1.44581337E-03    -4.82838669E-05     9.37353982E-05
    -4.90021758E-05     1.02850903E-05    -2.74930123E-07    -1.71029704E-07
     1.63989400E-08     2.15676444E-03     6.81907014E-05     2.30932554E-05
    -1.18360312E-05     2.12039870E-07     9.92532671E-07    -2.21817767E-07
     1.50280095E-08 JX  3.95031159E+00    -5.32940532E-03     9.28988846E-03
     8.28825077E-03    -4.90216646E-02     5.25892669E-02    -2.47953828E-02
     5.48808178E-03    -4.66806084E-04 Jf  2.95764672E+00     2.42510801E-04
     2.41639799E-04    -1.09680767E-04     2.54059549E-04    -5.70288298E-05
     3.52411410E-04    -5.21429650E-05    -1.10287898E-05

 Rejected step:
 Variance  :   9.343454E-01 ->   9.396859E-01
 Energy    :  -7.883152E+00 ->  -7.887957E+00

 Current parameters:
 Ju  7.16774437E+00     1.46780404E-03    -5.58999647E-05     9.55170664E-05
    -4.86263132E-05     1.02615009E-05    -2.92567164E-07    -1.72795868E-07
     1.70256971E-08     2.18009409E-03     6.19495562E-05     2.64008244E-05
    -1.19173684E-05     1.48238994E-07     9.84607088E-07    -2.21686319E-07
     1.54232883E-08 JX  3.95061227E+00    -5.26775138E-03     9.11111714E-03
     8.39117554E-03    -4.90228985E-02     5.25838615E-02    -2.47966802E-02
     5.48815476E-03    -4.66640902E-04 Jf  3.00205128E+00     1.99612919E-04
     2.32142613E-04    -1.53015679E-04     2.05760236E-04    -2.98113276E-05
     3.44354323E-04    -5.95977865E-05     3.80159782E-06

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   9.343454E-01 ->   8.982230E-01
 Unreweighted mean energy (a.u./unit cell)  :  -7.883152E+00 ->  -7.885106E+00


 Writing parameters to correlation.out.2.

 Computing derivatives.
  [CPU time: 1m elapsed, 1h39m remaining]
 Done. [total CPU time: 1h53m]

 Optimization monitor :
 ----------------------
 Function evaluations : 8
 NL2SOL iteration     : 2

 Current parameters:
 Ju  7.24539049E+00     1.46140941E-03    -4.74184879E-05     9.37252332E-05
    -4.90366710E-05     1.02823069E-05    -2.73712262E-07    -1.70705484E-07
     1.63860888E-08     2.18590431E-03     6.89839900E-05     2.29362660E-05
    -1.17709933E-05     2.15655102E-07     9.90419427E-07    -2.22030612E-07
     1.51744365E-08 JX  3.94908374E+00    -5.42407327E-03     9.23105908E-03
     8.27879161E-03    -4.90284279E-02     5.25883157E-02    -2.47943882E-02
     5.48855560E-03    -4.66884893E-04 Jf  3.08719533E+00     2.07413244E-04
     2.55488028E-04    -9.28028916E-05     2.48708237E-04    -5.93862908E-05
     3.17423338E-04    -4.96818983E-05    -1.57623537E-06

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   8.982230E-01 ->   8.794303E-01
 Unreweighted mean energy (a.u./unit cell)  :  -7.885106E+00 ->  -7.884646E+00


 Writing parameters to correlation.out.2.

 Computing derivatives.
  [CPU time: 1m elapsed, 1h40m remaining]
 Done. [total CPU time: 1h50m]

 Optimization monitor :
 ----------------------
 Function evaluations : 9
 NL2SOL iteration     : 3

 Current parameters:
 Ju  7.15374079E+00     1.43721174E-03    -4.34693178E-05     9.33686920E-05
    -4.93428933E-05     1.02770431E-05    -2.61909294E-07    -1.69066671E-07
     1.59736715E-08     2.15157586E-03     7.22566552E-05     2.11605715E-05
    -1.16121161E-05     2.37020765E-07     9.89044691E-07    -2.22402999E-07
     1.51574088E-08 JX  3.94913453E+00    -5.44272169E-03     9.35057087E-03
     8.20039121E-03    -4.90330313E-02     5.25882061E-02    -2.47932869E-02
     5.48919097E-03    -4.66947646E-04 Jf  3.18210805E+00     1.70475497E-04
     2.92753765E-04    -1.17224395E-04     2.22789668E-04    -7.34358662E-05
     2.66587854E-04    -3.99444328E-05     1.40516837E-06

 Rejected step:
 Variance  :   8.794303E-01 ->   8.983022E-01
 Energy    :  -7.884646E+00 ->  -7.885978E+00

 Current parameters:
 Ju  7.25441531E+00     1.47567782E-03    -4.20973688E-05     9.36185044E-05
    -4.93019603E-05     1.02679599E-05    -2.66207125E-07    -1.69352987E-07
     1.62596392E-08     2.21401244E-03     7.41109507E-05     2.14453045E-05
    -1.15470294E-05     2.28155045E-07     9.84226000E-07    -2.22696745E-07
     1.54722123E-08 JX  3.94891215E+00    -5.48710272E-03     9.31203096E-03
     8.20337710E-03    -4.90343110E-02     5.25874037E-02    -2.47932641E-02
     5.48931311E-03    -4.66930131E-04 Jf  3.22318754E+00     1.59012856E-04
     3.01124613E-04    -1.22699909E-04     2.02079865E-04    -7.52154046E-05
     2.54427669E-04    -3.82727248E-05     4.17215373E-06

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   8.794303E-01 ->   8.737531E-01
 Unreweighted mean energy (a.u./unit cell)  :  -7.884646E+00 ->  -7.884424E+00


 Writing parameters to correlation.out.2.

 Computing derivatives.
  [CPU time: 1m elapsed, 1h49m remaining]
 Done. [total CPU time: 2h5m]

 Optimization monitor :
 ----------------------
 Function evaluations : 11
 NL2SOL iteration     : 4

 Current parameters:
 Ju  7.24759038E+00     1.46784434E-03    -4.15566879E-05     9.42021735E-05
    -4.95084338E-05     1.02500217E-05    -2.60122902E-07    -1.68370021E-07
     1.60539147E-08     2.20828119E-03     7.58981830E-05     2.02782228E-05
    -1.12448700E-05     2.41158672E-07     9.76433961E-07    -2.23795066E-07
     1.56789311E-08 JX  3.95787398E+00    -5.44901505E-03     9.14950390E-03
     8.22000035E-03    -4.90114314E-02     5.25803860E-02    -2.47969890E-02
     5.48949455E-03    -4.66491125E-04 Jf  3.40831470E+00     9.25326846E-05
     3.36027750E-04    -1.70541824E-04     1.86064633E-04    -7.67803217E-05
     1.83609081E-04    -2.97036517E-05     1.04634359E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   8.737531E-01 ->   8.693268E-01
 Unreweighted mean energy (a.u./unit cell)  :  -7.884424E+00 ->  -7.884565E+00


 Writing parameters to correlation.out.2.

 Computing derivatives.
  [CPU time: 1m1s elapsed, 1h45m remaining]
 Done. [total CPU time: 1h58m]

 NL2SOL return code : 10
 Exceeded OPT_MAXITER iterations.

 Optimization halted: minimum not reached within target accuracy.

 Iterations           : 4
 Function evaluations : 16
 Variance reduced to  : 0.86932680E+00

 Writing parameters to correlation.out.2.


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

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 3
 =========================================================


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

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 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, 13s remaining]
  Optimized DTVMC:  7.3344E-01
 Done. [total CPU time: 1m12s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  55.2579
 Acceptance ratio <levels 1-2>     (%)  =  49.8311
 Diffusion constant           (Bohr^2)  = 8.3839E-01
 Correlation time              (steps)  = 1.2232E+00 +- 5.1895E-02
 Efficiency               (au^-2 s^-1)  = 9.0558E+00

  Block average energies (au per primitive cell)

  Total energy                       (au) =          -7.885902974118
  Standard error                        +/-           0.001207953023

  Kinetic energy KEI (used in Total) (au) =           3.424510303963
  Standard error                        +/-           0.003897426535

  Kinetic energy TI                  (au) =           3.398873251026
  Standard error                        +/-           0.013096768628

  Kinetic energy FISQ                (au) =           3.373236198089
  Standard error                        +/-           0.026264917599

  Potential energy                   (au) =          -2.909395228205
  Standard error                        +/-           0.004055925002

  Ewald e-e interaction              (au) =          -1.973921446043
  Standard error                        +/-           0.002513791879

  Ewald e-i interaction (local)      (au) =          -1.067803455814
  Standard error                        +/-           0.003440823915

  Ewald e-i interaction (non-local)  (au) =           0.132329673652
  Standard error                        +/-           0.002365678921

  Constant energy contributions      (au) =          -8.401018049876

  Var. of local energy per sim. cell (au) =           0.933856323468
  Standard error                        +/-           0.038203175790


 Time taken in block    : : :      966.7269

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 0.933856323468

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

 Reblocked VMC energy:       -7.885902974118 +/-        0.001265750531

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


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

 ==================================================
 PERFORMING VARIANCE MINIMIZATION CALCULATION No. 3
 ==================================================

 Variance minimization configuration
 ===================================

 Number of nodes                                       : 1
 Total number of configurations                        : 10000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             35
 Number of configurations       :          10000
 -----------------------------------------------
 Electron positions             :       14.6 MiB
 Other energy buffers           :       78.1 KiB
 Local energies                 :       2.74 MiB
 NL2SOL work array (real)       :       2.91 MiB
 NL2SOL work array (int)        :          380 B
 -----------------------------------------------
 Total memory required          :       20.3 MiB
 -----------------------------------------------

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

 Optimization monitor :
 ----------------------
 Function evaluations : 1
 NL2SOL iteration     : 0

 Current parameters:
 Ju  7.24759038E+00     1.46784434E-03    -4.15566879E-05     9.42021735E-05
    -4.95084338E-05     1.02500217E-05    -2.60122902E-07    -1.68370021E-07
     1.60539147E-08     2.20828119E-03     7.58981830E-05     2.02782228E-05
    -1.12448700E-05     2.41158672E-07     9.76433961E-07    -2.23795066E-07
     1.56789311E-08 JX  3.95787398E+00    -5.44901505E-03     9.14950390E-03
     8.22000035E-03    -4.90114314E-02     5.25803860E-02    -2.47969890E-02
     5.48949455E-03    -4.66491125E-04 Jf  3.40831470E+00     9.25326846E-05
     3.36027750E-04    -1.70541824E-04     1.86064633E-04    -7.67803217E-05
     1.83609081E-04    -2.97036517E-05     1.04634359E-05

    Unreweighted variance of energy (a.u.)  :   9.338563E-01
 Unreweighted mean energy (a.u./unit cell)  :  -7.885903E+00

 Computing derivatives.
  [CPU time: 1m elapsed, 1h55m remaining]
 Done. [total CPU time: 2h11m]

 Optimization monitor :
 ----------------------
 Function evaluations : 2
 NL2SOL iteration     : 1

 Current parameters:
 Ju  6.54028609E+00     1.38774695E-03    -1.42609548E-04     2.09696385E-04
    -1.23231254E-04     3.92898221E-05    -7.01664508E-06     6.62604606E-07
    -2.53863316E-08     2.05301220E-03     7.50039972E-05     2.18846225E-05
    -1.73177695E-05     4.48345231E-06    -5.00631527E-07     2.22299357E-08
    -2.19254696E-11 JX  3.97546550E+00    -5.61360325E-03     1.16790180E-02
     5.12031053E-03    -4.78877730E-02     5.25546607E-02    -2.48393740E-02
     5.48121433E-03    -4.62260796E-04 Jf  3.50787426E+00    -1.96826939E-04
    -2.84572132E-04     1.30196334E-04     8.77214851E-05     8.86750234E-06
    -4.57404717E-04     8.33850102E-05    -2.41595336E-05

 Rejected step:
 Variance  :   9.338563E-01 ->   2.446942E+00
 Energy    :  -7.885903E+00 ->  -7.989798E+00

 Current parameters:
 Ju  6.78724609E+00     1.39835616E-03    -7.68766943E-05     1.12034432E-04
    -5.16356792E-05     9.80691840E-06    -2.13254379E-07    -1.50631232E-07
     1.36979580E-08     2.08177906E-03     7.55571355E-05     2.10195262E-05
    -1.25435911E-05     1.63618687E-07     1.02617354E-06    -2.14752941E-07
     1.35794581E-08 JX  3.97642666E+00    -5.31228486E-03     1.01316720E-02
     7.08002264E-03    -4.87425563E-02     5.26492760E-02    -2.48155542E-02
     5.48161929E-03    -4.63880231E-04 Jf  3.62720135E+00    -6.64702870E-05
     1.40724691E-04    -8.89443870E-05     2.05471329E-04    -6.52286117E-05
    -1.33482010E-04     2.61478900E-05    -3.80189280E-06

 Rejected step:
 Variance  :   9.338563E-01 ->   1.695863E+00
 Energy    :  -7.885903E+00 ->  -7.941421E+00

 Current parameters:
 Ju  6.99486723E+00     1.40770468E-03    -4.83093347E-05     9.54170990E-05
    -4.94874359E-05     1.02354685E-05    -2.60805735E-07    -1.68267011E-07
     1.59628442E-08     2.11459604E-03     7.74497240E-05     1.75941781E-05
    -1.14783141E-05     2.86461702E-07     9.89314623E-07    -2.23278677E-07
     1.51697404E-08 JX  3.97119379E+00    -5.27469638E-03     9.20153668E-03
     8.19514182E-03    -4.90254944E-02     5.25750209E-02    -2.47971155E-02
     5.49046698E-03    -4.65940828E-04 Jf  3.53999018E+00     6.12545383E-05
     3.50928975E-04    -1.74614525E-04     2.05685917E-04    -7.71211539E-05
     1.55807754E-04    -2.74271259E-05     1.10739452E-05

 Rejected step:
 Variance  :   9.338563E-01 ->   1.006001E+00
 Energy    :  -7.885903E+00 ->  -7.893409E+00

 Current parameters:
 Ju  7.25344135E+00     1.45627204E-03    -4.27417751E-05     9.42524275E-05
    -4.94968714E-05     1.02506474E-05    -2.60049375E-07    -1.68316580E-07
     1.60740470E-08     2.19642619E-03     7.42661949E-05     1.98402600E-05
    -1.13010796E-05     2.37634267E-07     9.76629448E-07    -2.23708575E-07
     1.56919555E-08 JX  3.95937316E+00    -5.38118952E-03     9.16989323E-03
     8.21756995E-03    -4.90131041E-02     5.25802912E-02    -2.47965995E-02
     5.48980202E-03    -4.66346176E-04 Jf  3.44373894E+00     9.08481782E-05
     3.36048943E-04    -1.72307973E-04     2.02760096E-04    -7.68292670E-05
     1.82349513E-04    -2.98504794E-05     1.00246579E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   9.338563E-01 ->   9.236451E-01
 Unreweighted mean energy (a.u./unit cell)  :  -7.885903E+00 ->  -7.886434E+00


 Writing parameters to correlation.out.3.

 Computing derivatives.
  [CPU time: 1m elapsed, 1h57m remaining]
 Done. [total CPU time: 1h51m]

 Optimization monitor :
 ----------------------
 Function evaluations : 6
 NL2SOL iteration     : 2

 Current parameters:
 Ju  7.14743815E+00     1.44373588E-03    -4.33816013E-05     9.44634976E-05
    -4.94814833E-05     1.02482276E-05    -2.60679405E-07    -1.68353384E-07
     1.60880049E-08     2.17999092E-03     7.46514758E-05     1.95781015E-05
    -1.13287849E-05     2.40129938E-07     9.77609556E-07    -2.23619188E-07
     1.56766369E-08 JX  3.96542751E+00    -5.33638520E-03     9.15194217E-03
     8.20007309E-03    -4.90201946E-02     5.25786132E-02    -2.47964552E-02
     5.49016198E-03    -4.66149551E-04 Jf  3.46488022E+00     8.80615277E-05
     3.37764990E-04    -1.71419191E-04     2.09567501E-04    -7.67943325E-05
     1.80089607E-04    -2.97992408E-05     9.81257557E-06

 Rejected step:
 Variance  :   9.236451E-01 ->   9.369999E-01
 Energy    :  -7.886434E+00 ->  -7.887592E+00

 Current parameters:
 Ju  7.25440142E+00     1.45542120E-03    -4.27950348E-05     9.42747534E-05
    -4.94936739E-05     1.02509041E-05    -2.60008502E-07    -1.68301233E-07
     1.60788314E-08     2.19595774E-03     7.42312592E-05     1.98054053E-05
    -1.13052596E-05     2.37715313E-07     9.76748990E-07    -2.23681917E-07
     1.56960704E-08 JX  3.96016652E+00    -5.37279338E-03     9.16665405E-03
     8.21527909E-03    -4.90138639E-02     5.25801649E-02    -2.47965531E-02
     5.48985291E-03    -4.66320718E-04 Jf  3.44703065E+00     9.05818369E-05
     3.36083128E-04    -1.72372077E-04     2.04681629E-04    -7.68360385E-05
     1.82252481E-04    -2.98546636E-05     9.99648159E-06

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   9.236451E-01 ->   9.231093E-01
 Unreweighted mean energy (a.u./unit cell)  :  -7.886434E+00 ->  -7.886487E+00


 Writing parameters to correlation.out.3.

 Computing derivatives.
  [CPU time: 1m1s elapsed, 1h48m remaining]
 Done. [total CPU time: 1h59m]

 Optimization monitor :
 ----------------------
 Function evaluations : 8
 NL2SOL iteration     : 3

 Current parameters:
 Ju  7.25442460E+00     1.45442453E-03    -4.28181295E-05     9.43078963E-05
    -4.94905016E-05     1.02508525E-05    -2.60030021E-07    -1.68291490E-07
     1.60841010E-08     2.19543772E-03     7.43095047E-05     1.97717095E-05
    -1.13099212E-05     2.37838826E-07     9.76890962E-07    -2.23652553E-07
     1.57000735E-08 JX  3.96166606E+00    -5.36342579E-03     9.16157923E-03
     8.21209646E-03    -4.90149154E-02     5.25799868E-02    -2.47964905E-02
     5.48992289E-03    -4.66285691E-04 Jf  3.45088814E+00     9.02468004E-05
     3.36205102E-04    -1.72367437E-04     2.06743179E-04    -7.68364969E-05
     1.82038486E-04    -2.98586941E-05     9.95851791E-06

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   9.231093E-01 ->   9.226120E-01
 Unreweighted mean energy (a.u./unit cell)  :  -7.886487E+00 ->  -7.886537E+00


 Writing parameters to correlation.out.3.

 Current parameters:
 Ju  7.25263023E+00     1.45175760E-03    -4.28817916E-05     9.44237222E-05
    -4.94870715E-05     1.02485153E-05    -2.60455458E-07    -1.68293835E-07
     1.61016437E-08     2.19332620E-03     7.49609495E-05     1.96563633E-05
    -1.13271554E-05     2.38375644E-07     9.77344133E-07    -2.23588623E-07
     1.57010769E-08 JX  3.96583551E+00    -5.34328478E-03     9.14988376E-03
     8.20235576E-03    -4.90188161E-02     5.25790742E-02    -2.47964055E-02
     5.49012214E-03    -4.66177640E-04 Jf  3.46150596E+00     8.87872775E-05
     3.37178074E-04    -1.71837719E-04     2.09688866E-04    -7.68144641E-05
     1.80760117E-04    -2.98344476E-05     9.84074112E-06

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   9.226120E-01 ->   9.216312E-01
 Unreweighted mean energy (a.u./unit cell)  :  -7.886537E+00 ->  -7.886619E+00


 Writing parameters to correlation.out.3.

 Computing derivatives.
  [CPU time: 1m elapsed, 1h56m remaining]
 Done. [total CPU time: 1h51m]

 Optimization monitor :
 ----------------------
 Function evaluations : 10
 NL2SOL iteration     : 4

 Current parameters:
 Ju  7.25438170E+00     1.44929415E-03    -4.31223335E-05     9.45896224E-05
    -4.94850039E-05     1.02443898E-05    -2.61162943E-07    -1.68300095E-07
     1.61288161E-08     2.19086112E-03     7.58768815E-05     1.94498657E-05
    -1.13527396E-05     2.40215252E-07     9.78154719E-07    -2.23513785E-07
     1.56895138E-08 JX  3.97231864E+00    -5.32823122E-03     9.15170602E-03
     8.19375413E-03    -4.90236994E-02     5.25776419E-02    -2.47964214E-02
     5.49033666E-03    -4.66054070E-04 Jf  3.47457397E+00     8.63248890E-05
     3.38813990E-04    -1.71129891E-04     2.11123883E-04    -7.68055545E-05
     1.78908928E-04    -2.97227037E-05     9.72978946E-06

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   9.216312E-01 ->   9.205002E-01
 Unreweighted mean energy (a.u./unit cell)  :  -7.886619E+00 ->  -7.886690E+00


 Writing parameters to correlation.out.3.

 Current parameters:
 Ju  7.25440681E+00     1.44898597E-03    -4.41835913E-05     9.49569373E-05
    -4.94774897E-05     1.02364059E-05    -2.62525129E-07    -1.68313581E-07
     1.61789163E-08     2.18872436E-03     7.73848015E-05     1.89526922E-05
    -1.13930677E-05     2.49262419E-07     9.80455881E-07    -2.23409294E-07
     1.56266231E-08 JX  3.97770385E+00    -5.33240704E-03     9.18311486E-03
     8.19228041E-03    -4.90294335E-02     5.25751418E-02    -2.47967414E-02
     5.49053023E-03    -4.65926620E-04 Jf  3.49544589E+00     8.03419304E-05
     3.42459294E-04    -1.70700526E-04     2.09353421E-04    -7.69729671E-05
     1.74366748E-04    -2.92294348E-05     9.83420770E-06

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   9.205002E-01 ->   9.190349E-01
 Unreweighted mean energy (a.u./unit cell)  :  -7.886690E+00 ->  -7.886721E+00


 Writing parameters to correlation.out.3.

 Current parameters:
 Ju  7.25431170E+00     1.45041698E-03    -4.66814300E-05     9.57730766E-05
    -4.94674258E-05     1.02210968E-05    -2.64786559E-07    -1.68314586E-07
     1.62563388E-08     2.18625427E-03     7.99669948E-05     1.80300674E-05
    -1.14579700E-05     2.69420163E-07     9.84935418E-07    -2.23296138E-07
     1.54924140E-08 JX  3.98277336E+00    -5.34357853E-03     9.20200924E-03
     8.19910161E-03    -4.90320114E-02     5.25726802E-02    -2.47972189E-02
     5.49067848E-03    -4.65835362E-04 Jf  3.52549837E+00     6.83661537E-05
     3.48589051E-04    -1.74466634E-04     2.08388542E-04    -7.81160275E-05
     1.62371365E-04    -2.76660563E-05     1.04632538E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   9.190349E-01 ->   9.168981E-01
 Unreweighted mean energy (a.u./unit cell)  :  -7.886721E+00 ->  -7.886647E+00


 Writing parameters to correlation.out.3.

 Computing derivatives.
  [CPU time: 1m1s elapsed, 1h36m remaining]
 Done. [total CPU time: 1h55m]

 NL2SOL return code : 10
 Exceeded OPT_MAXITER iterations.

 Optimization halted: minimum not reached within target accuracy.

 Iterations           : 4
 Function evaluations : 17
 Variance reduced to  : 0.91689812E+00

 Writing parameters to correlation.out.3.


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

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 4
 =========================================================


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

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 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:  7.2035E-01
 Done. [total CPU time: 48s]

 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>        (%)  =  55.6364
 Acceptance ratio <levels 1-2>     (%)  =  50.1509
 Diffusion constant           (Bohr^2)  = 8.2916E-01
 Correlation time              (steps)  = 1.1336E+00 +- 4.8093E-02
 Efficiency               (au^-2 s^-1)  = 1.2201E+01

  Block average energies (au per primitive cell)

  Total energy                       (au) =          -7.883296016196
  Standard error                        +/-           0.001264104590

  Kinetic energy KEI (used in Total) (au) =           3.415458511387
  Standard error                        +/-           0.004009741918

  Kinetic energy TI                  (au) =           3.445892112475
  Standard error                        +/-           0.029996055879

  Kinetic energy FISQ                (au) =           3.476325713564
  Standard error                        +/-           0.059556971393

  Potential energy                   (au) =          -2.897736477707
  Standard error                        +/-           0.004193584556

  Ewald e-e interaction              (au) =          -1.982066032795
  Standard error                        +/-           0.002546785491

  Ewald e-i interaction (local)      (au) =          -1.048197374407
  Standard error                        +/-           0.003412282417

  Ewald e-i interaction (non-local)  (au) =           0.132526929495
  Standard error                        +/-           0.002518247867

  Constant energy contributions      (au) =          -8.401018049876

  Var. of local energy per sim. cell (au) =           1.022694665168
  Standard error                        +/-           0.070830414303


 Time taken in block    : : :      706.9641

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 1.022694665168

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

 Reblocked VMC energy:       -7.883296016196 +/-        0.001426353860

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


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

 ==================================================
 PERFORMING VARIANCE MINIMIZATION CALCULATION No. 4
 ==================================================

 Variance minimization configuration
 ===================================

 Number of nodes                                       : 1
 Total number of configurations                        : 10000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             35
 Number of configurations       :          10000
 -----------------------------------------------
 Electron positions             :       14.6 MiB
 Other energy buffers           :       78.1 KiB
 Local energies                 :       2.74 MiB
 NL2SOL work array (real)       :       2.91 MiB
 NL2SOL work array (int)        :          380 B
 -----------------------------------------------
 Total memory required          :       20.3 MiB
 -----------------------------------------------

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

 Optimization monitor :
 ----------------------
 Function evaluations : 1
 NL2SOL iteration     : 0

 Current parameters:
 Ju  7.25431170E+00     1.45041698E-03    -4.66814300E-05     9.57730766E-05
    -4.94674258E-05     1.02210968E-05    -2.64786559E-07    -1.68314586E-07
     1.62563388E-08     2.18625427E-03     7.99669948E-05     1.80300674E-05
    -1.14579700E-05     2.69420163E-07     9.84935418E-07    -2.23296138E-07
     1.54924140E-08 JX  3.98277336E+00    -5.34357853E-03     9.20200924E-03
     8.19910161E-03    -4.90320114E-02     5.25726802E-02    -2.47972189E-02
     5.49067848E-03    -4.65835362E-04 Jf  3.52549837E+00     6.83661537E-05
     3.48589051E-04    -1.74466634E-04     2.08388542E-04    -7.81160275E-05
     1.62371365E-04    -2.76660563E-05     1.04632538E-05

    Unreweighted variance of energy (a.u.)  :   1.022695E+00
 Unreweighted mean energy (a.u./unit cell)  :  -7.883296E+00

 Computing derivatives.
  [CPU time: 1m elapsed, 1h43m remaining]
 Done. [total CPU time: 2h3m]

 Optimization monitor :
 ----------------------
 Function evaluations : 2
 NL2SOL iteration     : 1

 Current parameters:
 Ju  4.11057183E-01     1.40762496E-03     2.94708901E-05    -5.58025360E-05
     5.30994598E-05    -2.25869549E-05     4.89436143E-06    -5.24254095E-07
     2.26578568E-08     2.13532673E-03     1.07831798E-04    -3.20207666E-05
     2.76309756E-05    -1.54035040E-05     4.42650641E-06    -6.12622339E-07
     3.30201971E-08 JX  4.00040339E+00    -5.83513987E-03     1.32735709E-02
     1.69069796E-03    -4.33690768E-02     4.92394585E-02    -2.35494963E-02
     5.23463115E-03    -4.44481103E-04 Jf  3.62479785E+00    -1.99678206E-05
     5.92700054E-05    -1.59426907E-05     1.91894431E-04    -6.48276731E-05
    -1.18947574E-04     3.02616011E-05    -1.32472881E-05

 Rejected step:
 Variance  :   1.022695E+00 ->   5.233122E+00
 Energy    :  -7.883296E+00 ->  -8.105506E+00

 Current parameters:
 Ju  8.10570615E-01     1.43070223E-03    -9.85074200E-05     1.21807470E-04
    -5.16983272E-05     9.14344931E-06    -1.86490805E-07    -1.24423329E-07
     1.10219891E-08     2.14087631E-03     8.32968387E-05     1.69825319E-05
    -1.15372855E-05     4.34011716E-07     9.91798437E-07    -2.31820705E-07
     1.60813777E-08 JX  4.00051419E+00    -5.66924323E-03     1.13046252E-02
     6.33853337E-03    -4.86645583E-02     5.26619172E-02    -2.48137236E-02
     5.48335323E-03    -4.64695997E-04 Jf  3.62439116E+00     8.65012931E-06
     1.71284531E-04    -7.24607764E-05     2.13015350E-04    -7.90923283E-05
    -3.32685912E-05     1.40917073E-05    -6.93925038E-06

 Rejected step:
 Variance  :   1.022695E+00 ->   5.163375E+00
 Energy    :  -7.883296E+00 ->  -8.089588E+00

 Current parameters:
 Ju  2.04123532E+00     1.41874688E-03    -5.26095431E-05     9.74330264E-05
    -4.98621450E-05     1.01749242E-05    -2.51209962E-07    -1.65385455E-07
     1.57351548E-08     2.14789280E-03     8.43705051E-05     1.70972264E-05
    -1.13607681E-05     3.19372092E-07     9.87317657E-07    -2.24397235E-07
     1.53475208E-08 JX  4.00569324E+00    -5.48973417E-03     9.72921206E-03
     7.92686345E-03    -4.90485492E-02     5.25874574E-02    -2.47918153E-02
     5.49093495E-03    -4.66478918E-04 Jf  3.59015826E+00     6.40551151E-05
     3.50009252E-04    -1.63648879E-04     1.99381852E-04    -8.30150950E-05
     1.50827151E-04    -2.32890455E-05     8.43968188E-06

 Rejected step:
 Variance  :   1.022695E+00 ->   5.499807E+00
 Energy    :  -7.883296E+00 ->  -8.111037E+00

 Current parameters:
 Ju  6.60075167E+00     1.44163418E-03    -4.83541030E-05     9.56338863E-05
    -4.94757139E-05     1.02230871E-05    -2.63859097E-07    -1.68114161E-07
     1.62832931E-08     2.18403726E-03     8.23269913E-05     1.84422881E-05
    -1.13932486E-05     2.76405220E-07     9.85052632E-07    -2.23437389E-07
     1.54558269E-08 JX  3.99250342E+00    -5.38103903E-03     9.23347622E-03
     8.19257716E-03    -4.90330755E-02     5.25729624E-02    -2.47971082E-02
     5.49062998E-03    -4.65897722E-04 Jf  3.53913527E+00     6.79265060E-05
     3.49026537E-04    -1.73281629E-04     2.08618724E-04    -7.80785184E-05
     1.63681608E-04    -2.74495289E-05     1.04255944E-05

 Rejected step:
 Variance  :   1.022695E+00 ->   1.300189E+00
 Energy    :  -7.883296E+00 ->  -7.906942E+00

 Current parameters:
 Ju  7.25180058E+00     1.44998666E-03    -4.68372445E-05     9.57616598E-05
    -4.94661241E-05     1.02218774E-05    -2.64580211E-07    -1.68273196E-07
     1.62633849E-08     2.18675764E-03     8.02768386E-05     1.80975917E-05
    -1.14465622E-05     2.70955943E-07     9.85090772E-07    -2.23287329E-07
     1.54917474E-08 JX  3.98365541E+00    -5.34618400E-03     9.19996215E-03
     8.19790571E-03    -4.90323642E-02     5.25725816E-02    -2.47972505E-02
     5.49066651E-03    -4.65840104E-04 Jf  3.52583223E+00     6.83437349E-05
     3.48625135E-04    -1.74353038E-04     2.08705457E-04    -7.81003015E-05
     1.62486202E-04    -2.76481239E-05     1.04739339E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.022695E+00 ->   1.022156E+00
 Unreweighted mean energy (a.u./unit cell)  :  -7.883296E+00 ->  -7.883300E+00


 Writing parameters to correlation.out.4.

 Computing derivatives.
  [CPU time: 1m1s elapsed, 1h36m remaining]
 Done. [total CPU time: 2h3m]

 Optimization monitor :
 ----------------------
 Function evaluations : 7
 NL2SOL iteration     : 2

 Current parameters:
 Ju  7.25423391E+00     1.44811126E-03    -4.75435491E-05     9.56891287E-05
    -4.94689630E-05     1.02232308E-05    -2.64073798E-07    -1.68160445E-07
     1.62828838E-08     2.18906491E-03     8.14016462E-05     1.83122466E-05
    -1.14139347E-05     2.74544876E-07     9.85256956E-07    -2.23325089E-07
     1.54788242E-08 JX  3.98683008E+00    -5.35759185E-03     9.20354189E-03
     8.19579567E-03    -4.90328992E-02     5.25724884E-02    -2.47972938E-02
     5.49063218E-03    -4.65860571E-04 Jf  3.52919553E+00     6.82099238E-05
     3.48719748E-04    -1.74060170E-04     2.09755716E-04    -7.80668009E-05
     1.62933366E-04    -2.75847204E-05     1.04803196E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.022156E+00 ->   1.020465E+00
 Unreweighted mean energy (a.u./unit cell)  :  -7.883300E+00 ->  -7.883318E+00


 Writing parameters to correlation.out.4.

 Computing derivatives.
  [CPU time: 1m elapsed, 1h48m remaining]
 Done. [total CPU time: 1h52m]

 Optimization monitor :
 ----------------------
 Function evaluations : 8
 NL2SOL iteration     : 3

 Current parameters:
 Ju  7.25418057E+00     1.44662048E-03    -4.82115971E-05     9.56327333E-05
    -4.94841748E-05     1.02220331E-05    -2.63690076E-07    -1.68023688E-07
     1.63040634E-08     2.19509056E-03     8.34388592E-05     1.85084851E-05
    -1.13899302E-05     2.76278459E-07     9.84942936E-07    -2.23441759E-07
     1.54658266E-08 JX  3.99698749E+00    -5.39908541E-03     9.25095955E-03
     8.18853147E-03    -4.90333732E-02     5.25733954E-02    -2.47969196E-02
     5.49064161E-03    -4.65924740E-04 Jf  3.54801471E+00     6.77379640E-05
     3.49268548E-04    -1.72689312E-04     2.06862637E-04    -7.81006790E-05
     1.64138833E-04    -2.73497718E-05     1.03902169E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.020465E+00 ->   1.018407E+00
 Unreweighted mean energy (a.u./unit cell)  :  -7.883318E+00 ->  -7.883363E+00


 Writing parameters to correlation.out.4.

 Current parameters:
 Ju  7.25384573E+00     1.44655037E-03    -4.83927200E-05     9.57335057E-05
    -4.95085114E-05     1.02174921E-05    -2.63412553E-07    -1.67873129E-07
     1.63066364E-08     2.19672303E-03     8.43737890E-05     1.84053229E-05
    -1.13890716E-05     2.78080777E-07     9.84707424E-07    -2.23526913E-07
     1.54837643E-08 JX  4.00309412E+00    -5.43555819E-03     9.33061866E-03
     8.15512130E-03    -4.90382017E-02     5.25750049E-02    -2.47959841E-02
     5.49074891E-03    -4.66030365E-04 Jf  3.57226968E+00     6.75092258E-05
     3.50526410E-04    -1.70018446E-04     1.97759622E-04    -7.82796007E-05
     1.64553401E-04    -2.69314635E-05     1.02003781E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.018407E+00 ->   1.017130E+00
 Unreweighted mean energy (a.u./unit cell)  :  -7.883363E+00 ->  -7.883388E+00


 Writing parameters to correlation.out.4.

 Computing derivatives.
  [CPU time: 1m elapsed, 1h41m remaining]
 Done. [total CPU time: 2h1m]

 Optimization monitor :
 ----------------------
 Function evaluations : 10
 NL2SOL iteration     : 4

 Current parameters:
 Ju  7.25421187E+00     1.44669037E-03    -4.88914929E-05     9.60821629E-05
    -4.95647242E-05     1.02065668E-05    -2.62555353E-07    -1.67530189E-07
     1.62781543E-08     2.19724944E-03     8.51598797E-05     1.81193051E-05
    -1.13794203E-05     2.83977499E-07     9.84146720E-07    -2.23773786E-07
     1.55238858E-08 JX  4.01452377E+00    -5.45339005E-03     9.46348268E-03
     8.08091245E-03    -4.90470649E-02     5.25793936E-02    -2.47936585E-02
     5.49102414E-03    -4.66273214E-04 Jf  3.59694109E+00     6.78780651E-05
     3.51559197E-04    -1.68296884E-04     1.92972821E-04    -7.89143386E-05
     1.63673715E-04    -2.62544030E-05     9.59229700E-06

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.017130E+00 ->   1.015658E+00
 Unreweighted mean energy (a.u./unit cell)  :  -7.883388E+00 ->  -7.883331E+00


 Writing parameters to correlation.out.4.

 Computing derivatives.
  [CPU time: 1m1s elapsed, 2h remaining]
 Done. [total CPU time: 1h51m]

 NL2SOL return code : 10
 Exceeded OPT_MAXITER iterations.

 Optimization halted: minimum not reached within target accuracy.

 Iterations           : 4
 Function evaluations : 15
 Variance reduced to  : 0.10156578E+01

 Writing parameters to correlation.out.4.


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

 =========================================================
 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.
  Optimized DTVMC:  7.2396E-01
 Done. [total CPU time: 49s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  55.5384
 Acceptance ratio <levels 1-2>     (%)  =  50.0921
 Diffusion constant           (Bohr^2)  = 8.3406E-01
 Correlation time              (steps)  = 1.1359E+00 +- 4.2501E-02
 Efficiency               (au^-2 s^-1)  = 1.3298E+01

  Block average energies (au per primitive cell)

  Total energy                       (au) =          -7.886501880880
  Standard error                        +/-           0.001228115912

  Kinetic energy KEI (used in Total) (au) =           3.414196762164
  Standard error                        +/-           0.003937021757

  Kinetic energy TI                  (au) =           3.388613751465
  Standard error                        +/-           0.011189445176

  Kinetic energy FISQ                (au) =           3.363030740767
  Standard error                        +/-           0.022514303451

  Potential energy                   (au) =          -2.899680593168
  Standard error                        +/-           0.004083320447

  Ewald e-e interaction              (au) =          -1.980439700336
  Standard error                        +/-           0.002514041499

  Ewald e-i interaction (local)      (au) =          -1.054147521117
  Standard error                        +/-           0.003471895404

  Ewald e-i interaction (non-local)  (au) =           0.134906628285
  Standard error                        +/-           0.002420593036

  Constant energy contributions      (au) =          -8.401018049876

  Var. of local energy per sim. cell (au) =           0.965291964344
  Standard error                        +/-           0.029797016567


 Time taken in block    : : :      685.8240

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 0.965291964344

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

 Reblocked VMC energy:       -7.886501880880 +/-        0.001239489519

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


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

 ==================================================
 PERFORMING VARIANCE MINIMIZATION CALCULATION No. 5
 ==================================================

 Variance minimization configuration
 ===================================

 Number of nodes                                       : 1
 Total number of configurations                        : 10000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             35
 Number of configurations       :          10000
 -----------------------------------------------
 Electron positions             :       14.6 MiB
 Other energy buffers           :       78.1 KiB
 Local energies                 :       2.74 MiB
 NL2SOL work array (real)       :       2.91 MiB
 NL2SOL work array (int)        :          380 B
 -----------------------------------------------
 Total memory required          :       20.3 MiB
 -----------------------------------------------

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

 Optimization monitor :
 ----------------------
 Function evaluations : 1
 NL2SOL iteration     : 0

 Current parameters:
 Ju  7.25421187E+00     1.44669037E-03    -4.88914929E-05     9.60821629E-05
    -4.95647242E-05     1.02065668E-05    -2.62555353E-07    -1.67530189E-07
     1.62781543E-08     2.19724944E-03     8.51598797E-05     1.81193051E-05
    -1.13794203E-05     2.83977499E-07     9.84146720E-07    -2.23773786E-07
     1.55238858E-08 JX  4.01452377E+00    -5.45339005E-03     9.46348268E-03
     8.08091245E-03    -4.90470649E-02     5.25793936E-02    -2.47936585E-02
     5.49102414E-03    -4.66273214E-04 Jf  3.59694109E+00     6.78780651E-05
     3.51559197E-04    -1.68296884E-04     1.92972821E-04    -7.89143386E-05
     1.63673715E-04    -2.62544030E-05     9.59229700E-06

    Unreweighted variance of energy (a.u.)  :   9.652920E-01
 Unreweighted mean energy (a.u./unit cell)  :  -7.886502E+00

 Computing derivatives.
  [CPU time: 1m elapsed, 1h37m remaining]
 Done. [total CPU time: 2h1m]

 Optimization monitor :
 ----------------------
 Function evaluations : 2
 NL2SOL iteration     : 1

 Current parameters:
 Ju  1.98011291E+00     1.41194032E-03    -1.68165793E-04     2.31166570E-04
    -1.18727265E-04     3.14039367E-05    -4.40060991E-06     3.02203264E-07
    -7.02347682E-09     2.10158445E-03     1.83433677E-04    -1.43186407E-04
     9.10488651E-05    -3.22595423E-05     6.32314014E-06    -6.41184676E-07
     2.66647830E-08 JX  4.00572115E+00    -5.67810710E-03     8.37233192E-03
     1.25949487E-02    -5.50763136E-02     5.60072134E-02    -2.56898606E-02
     5.58212589E-03    -4.66894362E-04 Jf  3.52162880E+00     9.15793497E-07
     8.72143895E-05    -4.58924319E-05     1.84159187E-04    -5.58540760E-05
    -5.64326424E-05     1.53063821E-05    -5.94809523E-06

 Rejected step:
 Variance  :   9.652920E-01 ->   5.577365E+00
 Energy    :  -7.886502E+00 ->  -8.124067E+00

 Current parameters:
 Ju  3.08894086E+00     1.40702817E-03    -9.19746490E-05     1.28751000E-04
    -5.53168139E-05     9.64039748E-06    -1.39238066E-07    -1.42988272E-07
     1.22265321E-08     2.12475841E-03     8.98384452E-05     3.13591952E-06
    -3.89462138E-06    -1.06382995E-06     9.20421517E-07    -1.77427427E-07
     1.15123508E-08 JX  4.00417279E+00    -5.68456389E-03     1.03556570E-02
     7.24469819E-03    -4.91791381E-02     5.27757474E-02    -2.47843151E-02
     5.46589849E-03    -4.62461875E-04 Jf  3.62180551E+00     2.79860656E-05
     1.97540708E-04    -9.92836775E-05     2.20634742E-04    -7.61724896E-05
     1.48219310E-05     3.06390999E-06    -1.66164599E-06

 Rejected step:
 Variance  :   9.652920E-01 ->   5.513211E+00
 Energy    :  -7.886502E+00 ->  -8.164668E+00

 Current parameters:
 Ju  4.56190241E+00     1.39892145E-03    -4.37015176E-05     9.81593576E-05
    -5.02486879E-05     1.01518769E-05    -2.45784801E-07    -1.64773046E-07
     1.55541291E-08     2.13898593E-03     8.12886546E-05     1.70953259E-05
    -1.12849750E-05     2.77334648E-07     9.87694477E-07    -2.22894334E-07
     1.51662216E-08 JX  4.00892656E+00    -5.58571864E-03     9.42949245E-03
     7.92680054E-03    -4.90380261E-02     5.25966985E-02    -2.47909986E-02
     5.49020216E-03    -4.66394399E-04 Jf  3.59195126E+00     7.06014241E-05
     3.44325346E-04    -1.70022197E-04     2.23863279E-04    -8.57689920E-05
     1.49408477E-04    -2.30916947E-05     8.63627537E-06

 Rejected step:
 Variance  :   9.652920E-01 ->   3.971690E+00
 Energy    :  -7.886502E+00 ->  -8.119516E+00

 Current parameters:
 Ju  7.13804176E+00     1.43837554E-03    -4.62880216E-05     9.63069893E-05
    -4.95829312E-05     1.01986322E-05    -2.64065708E-07    -1.67788590E-07
     1.62307602E-08     2.18576873E-03     8.25609108E-05     1.78073140E-05
    -1.13971828E-05     2.84172822E-07     9.84343614E-07    -2.23761930E-07
     1.55165384E-08 JX  4.01248501E+00    -5.48794204E-03     9.41546691E-03
     8.06926695E-03    -4.90481762E-02     5.25797910E-02    -2.47934171E-02
     5.49109976E-03    -4.66251874E-04 Jf  3.60540651E+00     6.84633913E-05
     3.50267875E-04    -1.69330194E-04     2.00574629E-04    -7.93262253E-05
     1.63526190E-04    -2.63008329E-05     9.66874874E-06

 Rejected step:
 Variance  :   9.652920E-01 ->   9.750007E-01
 Energy    :  -7.886502E+00 ->  -7.887350E+00

 Current parameters:
 Ju  7.25392565E+00     1.44712520E-03    -4.85668889E-05     9.61002363E-05
    -4.95708515E-05     1.02043098E-05    -2.63055582E-07    -1.67623065E-07
     1.62623432E-08     2.19687076E-03     8.45022208E-05     1.80069772E-05
    -1.13933684E-05     2.82563547E-07     9.84047454E-07    -2.23773220E-07
     1.55257481E-08 JX  4.01399558E+00    -5.44914980E-03     9.46343815E-03
     8.08009234E-03    -4.90473686E-02     5.25793070E-02    -2.47936821E-02
     5.49101819E-03    -4.66274267E-04 Jf  3.59927608E+00     6.77998849E-05
     3.51300636E-04    -1.68617469E-04     1.94259957E-04    -7.89874323E-05
     1.63722103E-04    -2.62695213E-05     9.58821577E-06

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   9.652920E-01 ->   9.638156E-01
 Unreweighted mean energy (a.u./unit cell)  :  -7.886502E+00 ->  -7.886512E+00


 Writing parameters to correlation.out.5.

 Computing derivatives.
  [CPU time: 1m elapsed, 1h37m remaining]
 Done. [total CPU time: 1h59m]

 Optimization monitor :
 ----------------------
 Function evaluations : 7
 NL2SOL iteration     : 2

 Current parameters:
 Ju  7.25068314E+00     1.44509721E-03    -4.73836547E-05     9.62255884E-05
    -4.95721330E-05     1.02014747E-05    -2.63744168E-07    -1.67754563E-07
     1.62387032E-08     2.19337104E-03     8.33004109E-05     1.78538387E-05
    -1.14038635E-05     2.82605319E-07     9.84222863E-07    -2.23735318E-07
     1.55310026E-08 JX  4.01285507E+00    -5.46021193E-03     9.44765643E-03
     8.07590421E-03    -4.90479294E-02     5.25793875E-02    -2.47935990E-02
     5.49105310E-03    -4.66261818E-04 Jf  3.60352547E+00     6.79603229E-05
     3.50823457E-04    -1.69057460E-04     1.97754920E-04    -7.91204978E-05
     1.63745448E-04    -2.62854012E-05     9.61142842E-06

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   9.638156E-01 ->   9.622864E-01
 Unreweighted mean energy (a.u./unit cell)  :  -7.886512E+00 ->  -7.886543E+00


 Writing parameters to correlation.out.5.

 Computing derivatives.
  [CPU time: 1m elapsed, 1h55m remaining]
 Done. [total CPU time: 1h52m]

 Optimization monitor :
 ----------------------
 Function evaluations : 8
 NL2SOL iteration     : 3

 Current parameters:
 Ju  7.24872966E+00     1.43206566E-03    -4.51092718E-05     9.63715677E-05
    -4.96006333E-05     1.01951702E-05    -2.64319806E-07    -1.67794954E-07
     1.62266202E-08     2.17986470E-03     8.19590787E-05     1.77687660E-05
    -1.13898165E-05     2.85736149E-07     9.84469417E-07    -2.23787347E-07
     1.55013522E-08 JX  4.01146736E+00    -5.52407033E-03     9.37799100E-03
     8.06216262E-03    -4.90480957E-02     5.25803440E-02    -2.47932235E-02
     5.49113107E-03    -4.66250554E-04 Jf  3.60923782E+00     6.90309483E-05
     3.49670233E-04    -1.69551826E-04     2.03004752E-04    -7.95628313E-05
     1.63313533E-04    -2.62980046E-05     9.74821776E-06

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   9.622864E-01 ->   9.610087E-01
 Unreweighted mean energy (a.u./unit cell)  :  -7.886543E+00 ->  -7.886588E+00


 Writing parameters to correlation.out.5.

 Computing derivatives.
  [CPU time: 1m elapsed, 1h55m remaining]
 Done. [total CPU time: 1h59m]

 Optimization monitor :
 ----------------------
 Function evaluations : 9
 NL2SOL iteration     : 4

 Current parameters:
 Ju  7.24753999E+00     1.42146324E-03    -4.35375429E-05     9.63869719E-05
    -4.96485032E-05     1.01899352E-05    -2.64027286E-07    -1.67688566E-07
     1.62177959E-08     2.17014560E-03     8.14268265E-05     1.77367815E-05
    -1.13717471E-05     2.88650200E-07     9.84661284E-07    -2.23855653E-07
     1.54624015E-08 JX  4.00822360E+00    -5.58616630E-03     9.31507624E-03
     8.05115182E-03    -4.90461032E-02     5.25819927E-02    -2.47928479E-02
     5.49111182E-03    -4.66287038E-04 Jf  3.61148310E+00     7.02693079E-05
     3.48486980E-04    -1.69926708E-04     2.05809454E-04    -8.01045370E-05
     1.62695874E-04    -2.62420435E-05     9.91615620E-06

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   9.610087E-01 ->   9.606621E-01
 Unreweighted mean energy (a.u./unit cell)  :  -7.886588E+00 ->  -7.886631E+00


 Writing parameters to correlation.out.5.

 Computing derivatives.
  [CPU time: 1m elapsed, 1h46m remaining]
 Done. [total CPU time: 1h53m]

 NL2SOL return code : 10
 Exceeded OPT_MAXITER iterations.

 Optimization halted: minimum not reached within target accuracy.

 Iterations           : 4
 Function evaluations : 14
 Variance reduced to  : 0.96066214E+00

 Writing parameters to correlation.out.5.


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

 =========================================================
 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.
  Optimized DTVMC:  7.3037E-01
 Done. [total CPU time: 57s]

 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>        (%)  =  55.3417
 Acceptance ratio <levels 1-2>     (%)  =  49.8781
 Diffusion constant           (Bohr^2)  = 8.3692E-01
 Correlation time              (steps)  = 1.1952E+00 +- 5.0706E-02
 Efficiency               (au^-2 s^-1)  = 9.8397E+00

  Block average energies (au per primitive cell)

  Total energy                       (au) =          -7.886367134394
  Standard error                        +/-           0.001312778512

  Kinetic energy KEI (used in Total) (au) =           3.409755063445
  Standard error                        +/-           0.004570177094

  Kinetic energy TI                  (au) =           3.414783922538
  Standard error                        +/-           0.019009397799

  Kinetic energy FISQ                (au) =           3.419812781630
  Standard error                        +/-           0.036974724185

  Potential energy                   (au) =          -2.895104147963
  Standard error                        +/-           0.004524750637

  Ewald e-e interaction              (au) =          -1.987521166783
  Standard error                        +/-           0.002474730717

  Ewald e-i interaction (local)      (au) =          -1.037776031253
  Standard error                        +/-           0.003452756429

  Ewald e-i interaction (non-local)  (au) =           0.130193050073
  Standard error                        +/-           0.002958965784

  Constant energy contributions      (au) =          -8.401018049876

  Var. of local energy per sim. cell (au) =           1.102967949050
  Standard error                        +/-           0.152313645973


 Time taken in block    : : :      770.9575

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 1.102967949050

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

 Reblocked VMC energy:       -7.886367134394 +/-        0.001458385104

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


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

 ==================================================
 PERFORMING VARIANCE MINIMIZATION CALCULATION No. 6
 ==================================================

 Variance minimization configuration
 ===================================

 Number of nodes                                       : 1
 Total number of configurations                        : 10000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             35
 Number of configurations       :          10000
 -----------------------------------------------
 Electron positions             :       14.6 MiB
 Other energy buffers           :       78.1 KiB
 Local energies                 :       2.74 MiB
 NL2SOL work array (real)       :       2.91 MiB
 NL2SOL work array (int)        :          380 B
 -----------------------------------------------
 Total memory required          :       20.3 MiB
 -----------------------------------------------

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

 Optimization monitor :
 ----------------------
 Function evaluations : 1
 NL2SOL iteration     : 0

 Current parameters:
 Ju  7.24753999E+00     1.42146324E-03    -4.35375429E-05     9.63869719E-05
    -4.96485032E-05     1.01899352E-05    -2.64027286E-07    -1.67688566E-07
     1.62177959E-08     2.17014560E-03     8.14268265E-05     1.77367815E-05
    -1.13717471E-05     2.88650200E-07     9.84661284E-07    -2.23855653E-07
     1.54624015E-08 JX  4.00822360E+00    -5.58616630E-03     9.31507624E-03
     8.05115182E-03    -4.90461032E-02     5.25819927E-02    -2.47928479E-02
     5.49111182E-03    -4.66287038E-04 Jf  3.61148310E+00     7.02693079E-05
     3.48486980E-04    -1.69926708E-04     2.05809454E-04    -8.01045370E-05
     1.62695874E-04    -2.62420435E-05     9.91615620E-06

    Unreweighted variance of energy (a.u.)  :   1.102968E+00
 Unreweighted mean energy (a.u./unit cell)  :  -7.886367E+00

 Computing derivatives.
  [CPU time: 1m elapsed, 1h41m remaining]
 Done. [total CPU time: 1h58m]

 Optimization monitor :
 ----------------------
 Function evaluations : 2
 NL2SOL iteration     : 1

 Current parameters:
 Ju  7.03870994E+00     1.42582333E-03     8.42085074E-06    -6.87354103E-05
     8.46567341E-05    -3.96589895E-05     9.12259285E-06    -1.03147900E-06
     4.63184912E-08     2.13074132E-03     1.79235378E-04    -1.95648634E-04
     1.57675203E-04    -6.56091032E-05     1.46255747E-05    -1.66030935E-06
     7.59091214E-08 JX  4.01328874E+00    -4.63513867E-03     4.48364533E-03
     1.33411507E-02    -5.06074920E-02     5.10626368E-02    -2.34489674E-02
     5.10769314E-03    -4.27913583E-04 Jf  3.44685566E+00     2.84227097E-05
     8.78367055E-05    -5.96824052E-05     1.61953008E-04    -5.62666285E-05
    -3.44157815E-05     1.32499108E-05    -6.37855417E-06

 Rejected step:
 Variance  :   1.102968E+00 ->   1.255962E+00
 Energy    :  -7.886367E+00 ->  -7.895434E+00

 Current parameters:
 Ju  6.89606118E+00     1.42825076E-03    -1.11435410E-04     1.16277916E-04
    -4.16756791E-05     6.24693167E-06    -9.60072238E-08    -6.59091818E-08
     5.08145282E-09     2.11660398E-03     8.23499096E-05    -1.37422550E-05
     1.38076592E-05    -7.15430047E-06     1.83255059E-06    -2.28152189E-07
     1.15262312E-08 JX  4.00878995E+00    -4.63729101E-03     4.26201174E-03
     1.46610889E-02    -5.31507443E-02     5.33233189E-02    -2.44733125E-02
     5.33788227E-03    -4.48293404E-04 Jf  3.50661913E+00     3.30099568E-05
     1.08919194E-04    -7.12050563E-05     1.71391688E-04    -6.04311703E-05
    -2.19527915E-05     1.10235739E-05    -5.46042570E-06

 Rejected step:
 Variance  :   1.102968E+00 ->   1.311599E+00
 Energy    :  -7.886367E+00 ->  -7.901027E+00

 Current parameters:
 Ju  7.07139940E+00     1.42857674E-03    -7.67430842E-05     1.12302592E-04
    -5.16065802E-05     9.82817615E-06    -2.17052658E-07    -1.54291109E-07
     1.41971616E-08     2.14348735E-03     6.32795107E-05     2.52716013E-05
    -1.17638934E-05     1.02372637E-07     9.97463131E-07    -2.19101058E-07
     1.48355424E-08 JX  3.99372339E+00    -4.71968546E-03     7.01130594E-03
     9.07432926E-03    -4.91443344E-02     5.25428119E-02    -2.47870316E-02
     5.49442293E-03    -4.66757202E-04 Jf  3.60543010E+00     8.57048598E-05
     3.16043849E-04    -1.73875531E-04     2.16852929E-04    -8.94963125E-05
     1.28252217E-04    -1.66451719E-05     5.69347978E-06

 Rejected step:
 Variance  :   1.102968E+00 ->   1.134300E+00
 Energy    :  -7.886367E+00 ->  -7.889077E+00

 Current parameters:
 Ju  7.11722118E+00     1.42379972E-03    -5.12334009E-05     9.80154189E-05
    -4.97689060E-05     1.01656889E-05    -2.59623140E-07    -1.66917825E-07
     1.58543436E-08     2.14800630E-03     7.32405132E-05     1.99179985E-05
    -1.12600250E-05     2.67100859E-07     9.82493737E-07    -2.23886275E-07
     1.54060676E-08 JX  3.99290896E+00    -5.05441386E-03     7.90644719E-03
     8.39161149E-03    -4.89878757E-02     5.25760497E-02    -2.47976588E-02
     5.49058304E-03    -4.65771081E-04 Jf  3.61250034E+00     8.69184123E-05
     3.41020305E-04    -1.81250593E-04     2.04323139E-04    -8.36801618E-05
     1.59699770E-04    -2.46170025E-05     9.69543192E-06

 Rejected step:
 Variance  :   1.102968E+00 ->   1.120789E+00
 Energy    :  -7.886367E+00 ->  -7.887896E+00

 Current parameters:
 Ju  7.19958611E+00     1.43438993E-03    -4.60390537E-05     9.64112485E-05
    -4.96524218E-05     1.01900553E-05    -2.63914897E-07    -1.67893801E-07
     1.60949005E-08     2.16647921E-03     7.86966584E-05     1.82563401E-05
    -1.12797949E-05     2.95427583E-07     9.84583813E-07    -2.24025982E-07
     1.54143158E-08 JX  3.99757084E+00    -5.42492176E-03     8.81945414E-03
     8.09671831E-03    -4.90255634E-02     5.25853054E-02    -2.47927271E-02
     5.49112253E-03    -4.66205271E-04 Jf  3.61316759E+00     7.61117794E-05
     3.45662739E-04    -1.72340999E-04     2.06884415E-04    -8.11567247E-05
     1.61608615E-04    -2.61315948E-05     1.01735684E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.102968E+00 ->   1.102397E+00
 Unreweighted mean energy (a.u./unit cell)  :  -7.886367E+00 ->  -7.886637E+00


 Writing parameters to correlation.out.6.

 Computing derivatives.
  [CPU time: 1m1s elapsed, 1h42m remaining]
 Done. [total CPU time: 1h45m]

 Optimization monitor :
 ----------------------
 Function evaluations : 7
 NL2SOL iteration     : 2

 Current parameters:
 Ju  7.24294398E+00     1.45138828E-03    -4.64815479E-05     9.65444015E-05
    -4.96554309E-05     1.01895035E-05    -2.63337071E-07    -1.67760330E-07
     1.60938914E-08     2.19285676E-03     7.84001890E-05     1.85480035E-05
    -1.12612320E-05     2.92351858E-07     9.84005796E-07    -2.24028532E-07
     1.54354415E-08 JX  3.99366910E+00    -5.37633735E-03     8.57612406E-03
     8.13489906E-03    -4.90146573E-02     5.25856046E-02    -2.47933370E-02
     5.49096572E-03    -4.66168218E-04 Jf  3.61463790E+00     7.92944505E-05
     3.44292171E-04    -1.74686764E-04     2.06419850E-04    -8.16332299E-05
     1.61407282E-04    -2.59701222E-05     1.02684718E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.102397E+00 ->   1.091973E+00
 Unreweighted mean energy (a.u./unit cell)  :  -7.886637E+00 ->  -7.886658E+00


 Writing parameters to correlation.out.6.

 Computing derivatives.
  [CPU time: 1m elapsed, 2h12m remaining]
 Done. [total CPU time: 2h]

 Optimization monitor :
 ----------------------
 Function evaluations : 8
 NL2SOL iteration     : 3

 Current parameters:
 Ju  7.25409478E+00     1.45054553E-03    -4.75057443E-05     9.67945271E-05
    -4.96540835E-05     1.01869631E-05    -2.63191733E-07    -1.67695577E-07
     1.60797994E-08     2.19165201E-03     7.72645920E-05     1.88982340E-05
    -1.12458871E-05     2.85839661E-07     9.82881643E-07    -2.24037317E-07
     1.54784436E-08 JX  3.99166203E+00    -5.28752641E-03     8.34494298E-03
     8.19351255E-03    -4.90024846E-02     5.25847185E-02    -2.47944530E-02
     5.49075473E-03    -4.66084711E-04 Jf  3.61599179E+00     8.25508812E-05
     3.43101689E-04    -1.77409217E-04     2.04950526E-04    -8.20903372E-05
     1.61324800E-04    -2.57119508E-05     1.02865569E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.091973E+00 ->   1.089608E+00
 Unreweighted mean energy (a.u./unit cell)  :  -7.886658E+00 ->  -7.886741E+00


 Writing parameters to correlation.out.6.

 Computing derivatives.
  [CPU time: 1m elapsed, 1h39m remaining]
 Done. [total CPU time: 1h46m]

 Optimization monitor :
 ----------------------
 Function evaluations : 9
 NL2SOL iteration     : 4

 Current parameters:
 Ju  7.25433655E+00     1.45874209E-03    -4.80950237E-05     9.71709257E-05
    -4.96644605E-05     1.01797662E-05    -2.63424309E-07    -1.67554897E-07
     1.61028389E-08     2.20528372E-03     7.67685456E-05     1.93892110E-05
    -1.12360028E-05     2.74533422E-07     9.81119461E-07    -2.24000858E-07
     1.55688348E-08 JX  3.99234931E+00    -5.19010633E-03     8.10859698E-03
     8.26753202E-03    -4.89898671E-02     5.25828367E-02    -2.47959066E-02
     5.49053398E-03    -4.65957282E-04 Jf  3.61755543E+00     8.54115011E-05
     3.42053066E-04    -1.80075530E-04     2.03336791E-04    -8.25652649E-05
     1.61337518E-04    -2.53763958E-05     1.02145778E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.089608E+00 ->   1.087998E+00
 Unreweighted mean energy (a.u./unit cell)  :  -7.886741E+00 ->  -7.886863E+00


 Writing parameters to correlation.out.6.

 Current parameters:
 Ju  7.25434774E+00     1.46045230E-03    -5.08726341E-05     9.83253134E-05
    -4.97055938E-05     1.01567135E-05    -2.64121783E-07    -1.67202681E-07
     1.61216967E-08     2.20786168E-03     7.43997924E-05     2.04192926E-05
    -1.12128076E-05     2.52026890E-07     9.77629409E-07    -2.24052561E-07
     1.56958942E-08 JX  3.99134237E+00    -5.02219386E-03     7.71498388E-03
     8.42673385E-03    -4.89752201E-02     5.25759618E-02    -2.47988725E-02
     5.49028105E-03    -4.65660036E-04 Jf  3.61724842E+00     8.89700767E-05
     3.40468355E-04    -1.83114904E-04     2.01906534E-04    -8.36877042E-05
     1.60411543E-04    -2.45522088E-05     9.77327203E-06

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.087998E+00 ->   1.086080E+00
 Unreweighted mean energy (a.u./unit cell)  :  -7.886863E+00 ->  -7.886924E+00


 Writing parameters to correlation.out.6.

 Computing derivatives.
  [CPU time: 1m1s elapsed, 1h40m remaining]
 Done. [total CPU time: 2h]

 NL2SOL return code : 10
 Exceeded OPT_MAXITER iterations.

 Optimization halted: minimum not reached within target accuracy.

 Iterations           : 4
 Function evaluations : 15
 Variance reduced to  : 0.10860804E+01

 Writing parameters to correlation.out.6.


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

 ====================================
 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:  7.2096E-01
 Done. [total CPU time: 59s]

 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>        (%)  =  55.5659
 Acceptance ratio <levels 1-2>     (%)  =  49.9998
 Diffusion constant           (Bohr^2)  = 8.2878E-01
 Correlation time              (steps)  = 1.2704E+00 +- 5.3896E-02
 Efficiency               (au^-2 s^-1)  = 1.0249E+01

  Block average energies (au per primitive cell)

  Total energy                       (au) =          -7.887249707256
  Standard error                        +/-           0.001222608902

  Kinetic energy KEI (used in Total) (au) =           3.420193499913
  Standard error                        +/-           0.003937215210

  Kinetic energy TI                  (au) =           3.397520615931
  Standard error                        +/-           0.010576500627

  Kinetic energy FISQ                (au) =           3.374847731949
  Standard error                        +/-           0.021249663086

  Potential energy                   (au) =          -2.906425157293
  Standard error                        +/-           0.004107010038

  Ewald e-e interaction              (au) =          -1.994135715148
  Standard error                        +/-           0.002475863329

  Ewald e-i interaction (local)      (au) =          -1.039578973985
  Standard error                        +/-           0.003434567805

  Ewald e-i interaction (non-local)  (au) =           0.127289531839
  Standard error                        +/-           0.002396782162

  Constant energy contributions      (au) =          -8.401018049876

  Var. of local energy per sim. cell (au) =           0.956654418165
  Standard error                        +/-           0.027575926201


 Time taken in block    : : :      802.8463

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 0.956654418165

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

 Reblocked VMC energy:       -7.887249707256 +/-        0.001413376703

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


 Total CASINO CPU time  : : :   203416.3438
 Total CASINO real time : : :   203531.2344


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2013/07/06 19:01:31.731

Job finished: Sat Jul  6 19:01:32 IRDT 2013
