CASINO v2.13.602 [Mike Towler] (12 December 2016)
Running on rajesh [linuxpc-gnu-parallel_rajesh]
Binary compiled in opt mode
Job started: Sat Jan  7 11:19:12 IST 2017
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                     The Cambridge Quantum Monte Carlo Code
               CASINO v2.13.602 [Mike Towler] (12 December 2016)

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

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

                     CASINO web page: vallico.net/casinoqmc

                      Current contact: mdt26 at cam.ac.uk

 ------------------------------------------------------------------------------
 Started 2017/01/07 11:19:12.849

 Running in parallel using 4 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  0
 NED (num down spin electrons)            :  0
 RUNTYPE (type of run)                    :  vmc_opt
 PSI_S  (form for [anti]symmetrizing wfn) :  slater
 ATOM_BASIS_TYPE (atom-centred orb basis) :  none
 INTERACTION (interaction type)           :  ewald
 TESTRUN (read input data,print and stop) :  F
 PERIODIC                                 :  T
 NPCELLS (num primitive cells)            :  0
 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
 ESUPERCELL                               :  F
 SPARSE                                   :  F
 CHECKPOINT (checkpointing level)         :  1
 CHECKPOINT_NCPU (chkpnt group size)      :  4
 CON_LOC (Dir to read/write config.*)     :  ./
 RELATIVISTIC                             :  F

 VMC/MAD minimization input parameters
 =====================================
 NEWRUN (start new run)                   :  T
 VMC_METHOD (choice of VMC algorithm)     :  1
 DTVMC (VMC time step)                    :  1.0000E-02
 OPT_DTVMC (VMC time-step optimization)   :  1
 VMC_NSTEP (num VMC steps)                :  100000
 VMC_NCONFIG_WRITE (num configs to write) :  20000
 VMC_NBLOCK (num VMC blocks)              :  1
 VMC_EQUIL_NSTEP (num equil steps)        :  10000
 VMC_DECORR_PERIOD (length of inner loop) :  15
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 MAKEMOVIE                                :  F
 FORCES                                   :  F
 OPT_CYCLES (num optimization cycles)     :  100
 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)         :  1
 OPT_MAXEVAL (max num evaluations)        :  200
 VM_SMOOTH_LIMITS (smooth limiting)       :  T
 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-up hole               1.00000       1.0000000     0.5   Fermion
 -------------------------------------------------------------------------

 Number of diffusion types : 1

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

 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) (1-2) (2-2)

 Initialize random number generator
 ==================================
 Generator                                 :  RANLUX
 RANLUX luxury level                       :  3
 p value                                   :  223
 Value of random seed on node 0            :  146377489

 Initialized with seed derived from timer.

 Reading correlation.data
 ========================
 Header:
   symmetric EHBL Paramagnetic fluid
 Version of correlation.data : 1
 A Jastrow factor is present in correlation.data.

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

 Single determinant :

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

 Free-particle orbitals
 ======================
 MD term  Det  Particle  No. particles  Type of free orbitals
 ----------------------------------------------------------------
 1        1    1         61             Real plane waves
          2    2         61             Real plane waves
 ----------------------------------------------------------------

 Model system geometry setup
 ===========================
 Dimensionality                                 : 2
 Periodicity                                    : 2
 r_s parameter                                  : 1.000000000000
 Density                                        : 0.318309886184
 Spin polarization 1-2                          : 0.000000000000
 Direct lattice vectors                         :
  A1 =      0.148756015823E+02    0.000000000000E+00
  A2 =      0.743780079117E+01    0.128826488669E+02
 z (Layer 1)                                    : 0.000000000000
 z (Layer 2)                                    : 5.000000000000
 Reciprocal lattice vectors                     :
  B1 =      0.422381930062E+00   -0.243862321022E+00
  B2 =      0.000000000000E+00    0.487724642044E+00
 Simulation cell area                           : 1.916371518690E+02
 Radius of circle inscribed in Wigner-Seitz cell: 7.4378007911710

 Free-particle orbital setup
 ===========================
 Free-particle orbitals set up.

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

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

 Setup 2D Ewald interaction.

 No. of G in reciprocal space sum  :  15
 No. of vectors in real space sum  :  13
 Maximum |G|^2 (au)                :  0.52181949E-01
 Gamma^(1/2) = Gaussian half-width :  1.73368978E-01
 Electron self-image term v_M (au) :  -0.28324384850115880

 Squared magnitude of Fermi wave vector (au)
 ===========================================
 |k_F|^2 for spin 1 : 3.806005223311
 |k_F|^2 for spin 2 : 3.806005223311

 Hartree-Fock energies of finite system in au per particle
 =========================================================
 (Using Ewald interaction.)
 HF kinetic energy         :  0.994396856500
 HF exchange energy        : -0.855041508691
 HF energy                 :  0.139355347809

 Hartree-Fock energies of infinite system in au per particle
 ===========================================================
 HF kinetic energy         :  1.000000000000
 HF exchange energy        : -0.848826363157
 HF energy                 :  0.151173636843

 Capacitor energy (au/part): -5.000000000000

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

 Title: symmetric EHBL Paramagnetic fluid

 Truncation order                   :  3

 U term:
  SET 1
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Expansion order (N_u)            :  8
   Spin dependence                  :  0
   Cutoff                   (fixed) :  7.000000000000000E+00
   alpha_0,1          (optimizable) :  1.843285938312831E-02
   alpha_2,1          (optimizable) :  1.289680785634832E-03
   alpha_3,1          (optimizable) : -3.801126298019491E-03
   alpha_4,1          (optimizable) :  4.870445180125946E-03
   alpha_5,1          (optimizable) : -3.283332280305315E-03
   alpha_6,1          (optimizable) :  1.178459914189038E-03
   alpha_7,1          (optimizable) : -2.136646882811686E-04
   alpha_8,1          (optimizable) :  1.560350531959806E-05
   No. of parameters in set         :  8
   (In addition to the cutoff length.)

 QCUSP term:
   Cutoff             (optimizable) :  1.000000000000000E+00
   No. of parameters in set         :  1

 Finished reading Jastrow factor from correlation.data.

 Polynomials constructed.
 Checked that cusp and cutoff conditions are satisfied.

 Finished Jastrow setup.


 Setup complete.

 Time taken in setup    : : :        0.0400

 Writing parameters to correlation.out.0.

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


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

 Running VMC equilibration (10000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  3.3251E-03
 Done. [total CPU time: 14s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  76.1908
 Acceptance ratio <levels 1-2>     (%)  =  51.1175
 Diffusion constant           (Bohr^2)  = 5.8632E-04
 Correlation time              (steps)  = 1.1217E+02 +- 4.7614E+01
 Efficiency               (au^-2 s^-1)  = 1.5226E-05
 No. of VMC steps per process           = 25000

  Block average energies (au per particle)

  Total energy                       (au) =          48.085914149230
  Standard error                        +/-           0.009700880261

  Kinetic energy KEI (used in Total) (au) =          43.385633745585
  Standard error                        +/-           0.009414155931

  Kinetic energy TI                  (au) =          43.392008276966
  Standard error                        +/-           0.095559989803

  Kinetic energy FISQ                (au) =          43.398382808349
  Standard error                        +/-           0.191127621128

  Potential energy                   (au) =           9.700280403646
  Standard error                        +/-           0.000813207113

  Ewald e-e interaction              (au) =           9.700280403646
  Standard error                        +/-           0.000813207113

  Constant energy contributions      (au) =          -5.000000000000

  Var. of local energy per sim. cell (au) =      132060.057087527646
  Standard error                        +/-        1104.197985747730


 Time taken in block    : : :      443.3600

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

  VMC energy (au)    Standard error      Correction for serial correlation

 48.085914149230 +/- 0.009700880261      No correction
 48.085914149230 +/- 0.102744198137      Correlation time method
 48.085914149230 +/- 0.149301203694      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:     48.085914149230 +/-       0.149301203694
    stderr:      0.149301203694 +/-       0.031535739524
    errfac:     15.390480006163 +/-       3.250812161008
    N_corr:    236.866874820098 +/-     100.063119135580
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   9.700880E-03   4.338452E-05
            2   1.296699E-02   8.201371E-05
            4   1.712251E-02   1.531606E-04
            8   2.194512E-02   2.776307E-04
           16   2.737484E-02   4.898528E-04
           32   3.418757E-02   8.654389E-04
           64   4.325697E-02   1.549593E-03
          128   5.648705E-02   2.865388E-03
          256   7.682952E-02   5.525838E-03
          512   1.051174E-01   1.074776E-02
         1024   1.194464E-01   1.745499E-02
         2048   1.493012E-01   3.153574E-02  *** BEST ***
         4096   1.923618E-01   6.021007E-02
         8192   2.795435E-01   1.379975E-01
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 132060.057087527646

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


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

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

 MAD minimization configuration
 ==============================

 Random number generator reset to state in config.in.

 Number of nodes                                       : 4
 Number of configurations per node                     : 5000
 Total number of configurations                        : 20000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :              9
 Number of configurations       :           5000
 -----------------------------------------------
 Electron positions             :       13.9 MiB
 Other energy buffers           :       39.0 KiB
 Local energies                 :       1.52 MiB
 NL2SOL work array (real)       :       1.83 MiB
 NL2SOL work array (int)        :          276 B
 -----------------------------------------------
 Total memory required          :       17.3 MiB
 -----------------------------------------------

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

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

 Current parameters:
 Ju  1.84328594E-02     1.28968079E-03    -3.80112630E-03     4.87044518E-03
    -3.28333228E-03     1.17845991E-03    -2.13664688E-04     1.56035053E-05
 J^  1.00000000E+00

  Mean abs. dev. from median energy (a.u.)  :   2.763746E+02
             Median energy (a.u./particle)  :   4.811883E+01

 Computing derivatives.
  [CPU time: 1m elapsed, 1s remaining]
 Done. [total CPU time: 1m1s]

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

 Current parameters:
 Ju  4.12544590E-03     4.11433719E-03    -5.32447702E-03     4.78979842E-03
    -3.27572047E-03     1.19641009E-03    -2.10964272E-04     1.41894218E-05
 J^  6.89971274E-02

 Accepted step:
  Mean abs. dev. from median energy (a.u.)  :   2.763746E+02 ->   1.036827E+02
             Median energy (a.u./particle)  :   4.811883E+01 ->   4.077247E+01


 Writing parameters to correlation.out.1.

 Computing derivatives.
  [CPU time: 1m elapsed, 1s remaining]
 Done. [total CPU time: 1m1s]

 NL2SOL return code : 10
 Exceeded OPT_MAXITER iterations.

 Optimization halted: minimum not reached within target accuracy.

 Iterations                : 1
 Function evaluations      : 4
 Mean abs. dev. reduced to : 0.10368272E+03

 Writing parameters to correlation.out.1.


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

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


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (10000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  5.6171E-03
 Done. [total CPU time: 24s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  75.2374
 Acceptance ratio <levels 1-2>     (%)  =  49.6751
 Diffusion constant           (Bohr^2)  = 9.5610E-04
 Correlation time              (steps)  = 9.6261E+00 +- 3.3127E-01
 Efficiency               (au^-2 s^-1)  = 4.6906E-04
 No. of VMC steps per process           = 25000

  Block average energies (au per particle)

  Total energy                       (au) =          31.109603016734
  Standard error                        +/-           0.005720002240

  Kinetic energy KEI (used in Total) (au) =          27.367978056247
  Standard error                        +/-           0.005279611356

  Kinetic energy TI                  (au) =          27.291280650446
  Standard error                        +/-           0.060983316582

  Kinetic energy FISQ                (au) =          27.214583244646
  Standard error                        +/-           0.121976772363

  Potential energy                   (au) =           8.741624960487
  Standard error                        +/-           0.000902309744

  Ewald e-e interaction              (au) =           8.741624960487
  Standard error                        +/-           0.000902309744

  Constant energy contributions      (au) =          -5.000000000000

  Var. of local energy per sim. cell (au) =       48140.383971170617
  Standard error                        +/-         240.177819956076


 Time taken in block    : : :      460.0600

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

  VMC energy (au)    Standard error      Correction for serial correlation

 31.109603016734 +/- 0.005720002240      No correction
 31.109603016734 +/- 0.017746842454      Correlation time method
 31.109603016734 +/- 0.018541788358      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 48140.383971170617

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


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

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

 MAD minimization configuration
 ==============================

 Random number generator reset to state in config.in.

 Number of nodes                                       : 4
 Number of configurations per node                     : 5000
 Total number of configurations                        : 20000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :              9
 Number of configurations       :           5000
 -----------------------------------------------
 Electron positions             :       13.9 MiB
 Other energy buffers           :       39.0 KiB
 Local energies                 :       1.52 MiB
 NL2SOL work array (real)       :       1.83 MiB
 NL2SOL work array (int)        :          276 B
 -----------------------------------------------
 Total memory required          :       17.3 MiB
 -----------------------------------------------

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

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

 Current parameters:
 Ju  4.12544590E-03     4.11433719E-03    -5.32447702E-03     4.78979842E-03
    -3.27572047E-03     1.19641009E-03    -2.10964272E-04     1.41894218E-05
 J^  6.89971274E-02

  Mean abs. dev. from median energy (a.u.)  :   1.816969E+02
             Median energy (a.u./particle)  :   3.114072E+01

 Computing derivatives.
  [CPU time: 1m elapsed, 1s remaining]
 Done. [total CPU time: 1m1s]

 Current parameters:
 Ju  3.65214134E-03     5.02362173E-03    -7.15965314E-03     5.35502898E-03
    -3.30345692E-03     1.18611849E-03    -2.08645132E-04     1.38306331E-05
 J^  2.34619361E-01

 Accepted step:
  Mean abs. dev. from median energy (a.u.)  :   1.816969E+02 ->   1.533400E+02
             Median energy (a.u./particle)  :   3.114072E+01 ->   2.822197E+01


 Writing parameters to correlation.out.2.

 Computing derivatives.
  [CPU time: 1m elapsed, 1s remaining]
 Done. [total CPU time: 1m1s]

 NL2SOL return code : 10
 Exceeded OPT_MAXITER iterations.

 Optimization halted: minimum not reached within target accuracy.

 Iterations                : 1
 Function evaluations      : 4
 Mean abs. dev. reduced to : 0.15334001E+03

 Writing parameters to correlation.out.2.


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

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


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (10000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  7.2093E-03
 Done. [total CPU time: 27s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  80.0536
 Acceptance ratio <levels 1-2>     (%)  =  49.9967
 Diffusion constant           (Bohr^2)  = 1.2165E-03
 Correlation time              (steps)  = 7.7578E+00 +- 2.3913E-01
 Efficiency               (au^-2 s^-1)  = 4.0296E-04
 No. of VMC steps per process           = 25000

  Block average energies (au per particle)

  Total energy                       (au) =          26.592092902452
  Standard error                        +/-           0.006710081821

  Kinetic energy KEI (used in Total) (au) =          25.490150938367
  Standard error                        +/-           0.006425950181

  Kinetic energy TI                  (au) =          25.714809223214
  Standard error                        +/-           0.145122296286

  Kinetic energy FISQ                (au) =          25.939467508061
  Standard error                        +/-           0.290220215539

  Potential energy                   (au) =           6.101941964085
  Standard error                        +/-           0.000504039541

  Ewald e-e interaction              (au) =           6.101941964085
  Standard error                        +/-           0.000504039541

  Constant energy contributions      (au) =          -5.000000000000

  Var. of local energy per sim. cell (au) =       68041.208995938578
  Standard error                        +/-         308.371833621881


 Time taken in block    : : :      470.1401

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

  VMC energy (au)    Standard error      Correction for serial correlation

 26.592092902452 +/- 0.006710081821      No correction
 26.592092902452 +/- 0.018689415857      Correlation time method
 26.592092902452 +/- 0.018176013929      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 68041.208995938578

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


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

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

 MAD minimization configuration
 ==============================

 Random number generator reset to state in config.in.

 Number of nodes                                       : 4
 Number of configurations per node                     : 5000
 Total number of configurations                        : 20000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :              9
 Number of configurations       :           5000
 -----------------------------------------------
 Electron positions             :       13.9 MiB
 Other energy buffers           :       39.0 KiB
 Local energies                 :       1.52 MiB
 NL2SOL work array (real)       :       1.83 MiB
 NL2SOL work array (int)        :          276 B
 -----------------------------------------------
 Total memory required          :       17.3 MiB
 -----------------------------------------------

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

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

 Current parameters:
 Ju  3.65214134E-03     5.02362173E-03    -7.15965314E-03     5.35502898E-03
    -3.30345692E-03     1.18611849E-03    -2.08645132E-04     1.38306331E-05
 J^  2.34619361E-01

  Mean abs. dev. from median energy (a.u.)  :   2.099893E+02
             Median energy (a.u./particle)  :   2.661794E+01

 Computing derivatives.
  [CPU time: 1m elapsed, 3s remaining]
 Done. [total CPU time: 1m3s]

 Current parameters:
 Ju  2.56377714E-03     3.28668775E-03    -5.16267519E-03     5.09889682E-03
    -3.43073840E-03     1.20724416E-03    -2.03354987E-04     1.30050791E-05
 J^  6.63010823E-02

 Accepted step:
  Mean abs. dev. from median energy (a.u.)  :   2.099893E+02 ->   1.095256E+02
             Median energy (a.u./particle)  :   2.661794E+01 ->   2.330304E+01


 Writing parameters to correlation.out.3.

 Current parameters:
 Ju -2.74175889E-04     2.09625833E-03    -4.14458920E-03     5.54727456E-03
    -3.79353375E-03     1.22086403E-03    -1.83455805E-04     1.03728906E-05
 J^  5.82079034E-02

 Accepted step:
  Mean abs. dev. from median energy (a.u.)  :   1.095256E+02 ->   5.551718E+01
             Median energy (a.u./particle)  :   2.330304E+01 ->   1.340325E+01


 Writing parameters to correlation.out.3.

 Computing derivatives.
  [CPU time: 1m elapsed, 3s remaining]
 Done. [total CPU time: 1m3s]

 NL2SOL return code : 10
 Exceeded OPT_MAXITER iterations.

 Optimization halted: minimum not reached within target accuracy.

 Iterations                : 1
 Function evaluations      : 5
 Mean abs. dev. reduced to : 0.55517184E+02

 Writing parameters to correlation.out.3.


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

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


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (10000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  4.5322E-03
 Done. [total CPU time: 25s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  72.7161
 Acceptance ratio <levels 1-2>     (%)  =  50.2620
 Diffusion constant           (Bohr^2)  = 7.9086E-04
 Correlation time              (steps)  = 8.7074E+01 +- 1.6751E+01
 Efficiency               (au^-2 s^-1)  = 3.2383E-05
 No. of VMC steps per process           = 25000

  Block average energies (au per particle)

  Total energy                       (au) =          41.015491421165
  Standard error                        +/-           0.007204329731

  Kinetic energy KEI (used in Total) (au) =          29.344322739294
  Standard error                        +/-           0.006143008174

  Kinetic energy TI                  (au) =          29.198473189404
  Standard error                        +/-           0.059304855070

  Kinetic energy FISQ                (au) =          29.052623639514
  Standard error                        +/-           0.118461709758

  Potential energy                   (au) =          16.671168681871
  Standard error                        +/-           0.001368046561

  Ewald e-e interaction              (au) =          16.671168681871
  Standard error                        +/-           0.001368046561

  Constant energy contributions      (au) =          -5.000000000000

  Var. of local energy per sim. cell (au) =       76398.818762918978
  Standard error                        +/-         380.792442015617


 Time taken in block    : : :      464.1997

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

  VMC energy (au)    Standard error      Correction for serial correlation

 41.015491421165 +/- 0.007204329731      No correction
 41.015491421165 +/- 0.067226243178      Correlation time method
 41.015491421165 +/- 0.070837726973      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:     41.015491421165 +/-       0.070837726973
    stderr:      0.070837726973 +/-       0.010351689402
    errfac:      9.832660305420 +/-       1.436870574870
    N_corr:     96.681208681786 +/-      28.256520531100
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   7.204330E-03   3.221939E-05
            2   9.926133E-03   6.278089E-05
            4   1.359247E-02   1.215845E-04
            8   1.829211E-02   2.314160E-04
           16   2.404672E-02   4.302984E-04
           32   3.044956E-02   7.708133E-04
           64   3.633718E-02   1.301706E-03
          128   4.235158E-02   2.148346E-03
          256   5.057352E-02   3.637418E-03
          512   5.942703E-02   6.076134E-03
         1024   7.083773E-02   1.035169E-02  *** BEST ***
         2048   8.977804E-02   1.896312E-02
         4096   1.205514E-01   3.773310E-02
         8192   1.793889E-01   8.855589E-02
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 76398.818762918978

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


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

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

 MAD minimization configuration
 ==============================

 Random number generator reset to state in config.in.

 Number of nodes                                       : 4
 Number of configurations per node                     : 5000
 Total number of configurations                        : 20000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :              9
 Number of configurations       :           5000
 -----------------------------------------------
 Electron positions             :       13.9 MiB
 Other energy buffers           :       39.0 KiB
 Local energies                 :       1.52 MiB
 NL2SOL work array (real)       :       1.83 MiB
 NL2SOL work array (int)        :          276 B
 -----------------------------------------------
 Total memory required          :       17.3 MiB
 -----------------------------------------------

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

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

 Current parameters:
 Ju -2.74175889E-04     2.09625833E-03    -4.14458920E-03     5.54727456E-03
    -3.79353375E-03     1.22086403E-03    -1.83455805E-04     1.03728906E-05
 J^  5.82079034E-02

  Mean abs. dev. from median energy (a.u.)  :   2.370945E+02
             Median energy (a.u./particle)  :   4.100987E+01

 Computing derivatives.
  [CPU time: 1m elapsed, 8s remaining]
 Done. [total CPU time: 1m8s]

 Current parameters:
 Ju  2.17012333E-04     1.36357471E-03    -3.80882095E-03     5.54139616E-03
    -3.81596723E-03     1.22362998E-03    -1.83388544E-04     1.03768614E-05
 J^  2.97742810E-01

 Accepted step:
  Mean abs. dev. from median energy (a.u.)  :   2.370945E+02 ->   1.773513E+02
             Median energy (a.u./particle)  :   4.100987E+01 ->   3.911479E+01


 Writing parameters to correlation.out.4.

 Current parameters:
 Ju  1.64235925E-04     1.68592154E-03    -4.36308066E-03     5.85569725E-03
    -3.87984516E-03     1.22057592E-03    -1.80744147E-04     1.01291541E-05
 J^  4.19109447E-01

 Accepted step:
  Mean abs. dev. from median energy (a.u.)  :   1.773513E+02 ->   1.773190E+02
             Median energy (a.u./particle)  :   3.911479E+01 ->   3.897597E+01


 Writing parameters to correlation.out.4.

 Current parameters:
 Ju -1.93986804E-05     2.19401090E-03    -5.23727910E-03     6.37220971E-03
    -3.98374557E-03     1.21217563E-03    -1.75328528E-04     9.62650274E-06
 J^  4.12659262E-01

 Rejected step:
 MAD       :   1.773190E+02 ->   1.776314E+02
 Energy    :   3.897597E+01 ->   3.884420E+01

 Computing derivatives.
  [CPU time: 1m elapsed, 9s remaining]
 Done. [total CPU time: 1m9s]

 NL2SOL return code : 10
 Exceeded OPT_MAXITER iterations.

 Optimization halted: minimum not reached within target accuracy.

 Iterations                : 1
 Function evaluations      : 6
 Mean abs. dev. reduced to : 0.17731899E+03

 Writing parameters to correlation.out.4.


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

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


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (10000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  1.1002E-02
 Done. [total CPU time: 25s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  70.8416
 Acceptance ratio <levels 1-2>     (%)  =  49.9646
 Diffusion constant           (Bohr^2)  = 1.9089E-03
 Correlation time              (steps)  = 3.7534E+01 +- 2.5513E+00
 Efficiency               (au^-2 s^-1)  = 3.5323E-04
 No. of VMC steps per process           = 25000

  Block average energies (au per particle)

  Total energy                       (au) =          22.255481837646
  Standard error                        +/-           0.003287930560

  Kinetic energy KEI (used in Total) (au) =          12.806585513936
  Standard error                        +/-           0.002708037576

  Kinetic energy TI                  (au) =          12.721963710448
  Standard error                        +/-           0.033211036513

  Kinetic energy FISQ                (au) =          12.637341906959
  Standard error                        +/-           0.066385877647

  Potential energy                   (au) =          14.448896323710
  Standard error                        +/-           0.000845278744

  Ewald e-e interaction              (au) =          14.448896323710
  Standard error                        +/-           0.000845278744

  Constant energy contributions      (au) =          -5.000000000000

  Var. of local energy per sim. cell (au) =       16281.282911729068
  Standard error                        +/-          73.596765799934


 Time taken in block    : : :      463.2700

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

  VMC energy (au)    Standard error      Correction for serial correlation

 22.255481837646 +/- 0.003287930560      No correction
 22.255481837646 +/- 0.020143452917      Correlation time method
 22.255481837646 +/- 0.016992838790      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:     22.255481837646 +/-       0.016992838790
    stderr:      0.016992838790 +/-       0.001737437783
    errfac:      5.168247466898 +/-       0.528428977224
    N_corr:     26.710781879097 +/-       5.462103445943
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   3.287931E-03   1.470437E-05
            2   4.488765E-03   2.839058E-05
            4   6.117466E-03   5.472066E-05
            8   8.229814E-03   1.041165E-04
           16   1.084272E-02   1.940226E-04
           32   1.363211E-02   3.450890E-04
           64   1.635815E-02   5.859975E-04
          128   1.763345E-02   8.944829E-04
          256   1.836823E-02   1.321105E-03
          512   1.699284E-02   1.737438E-03  *** BEST ***
         1024   1.664526E-02   2.432412E-03
         2048   1.776112E-02   3.751543E-03
         4096   2.172931E-02   6.801367E-03
         8192   2.888251E-02   1.425794E-02
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 16281.282911729069

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


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

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

 MAD minimization configuration
 ==============================

 Random number generator reset to state in config.in.

 Number of nodes                                       : 4
 Number of configurations per node                     : 5000
 Total number of configurations                        : 20000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :              9
 Number of configurations       :           5000
 -----------------------------------------------
 Electron positions             :       13.9 MiB
 Other energy buffers           :       39.0 KiB
 Local energies                 :       1.52 MiB
 NL2SOL work array (real)       :       1.83 MiB
 NL2SOL work array (int)        :          276 B
 -----------------------------------------------
 Total memory required          :       17.3 MiB
 -----------------------------------------------

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

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

 Current parameters:
 Ju  1.64235925E-04     1.68592154E-03    -4.36308066E-03     5.85569725E-03
    -3.87984516E-03     1.22057592E-03    -1.80744147E-04     1.01291541E-05
 J^  4.19109447E-01

  Mean abs. dev. from median energy (a.u.)  :   1.019888E+02
             Median energy (a.u./particle)  :   2.223605E+01

 Computing derivatives.
  [CPU time: 1m elapsed, 8s remaining]
 Done. [total CPU time: 1m8s]

 Current parameters:
 Ju  4.89776038E-04     1.43923754E-03    -4.42141717E-03     5.97826112E-03
    -3.88947231E-03     1.21744628E-03    -1.81033277E-04     1.02597067E-05
 J^  3.36875068E-01

 Accepted step:
  Mean abs. dev. from median energy (a.u.)  :   1.019888E+02 ->   7.632860E+01
             Median energy (a.u./particle)  :   2.223605E+01 ->   2.137058E+01


 Writing parameters to correlation.out.5.

 Current parameters:
 Ju  5.49402935E-04     2.36946454E-03    -5.58240535E-03     6.48221516E-03
    -3.95782549E-03     1.21606313E-03    -1.81022449E-04     1.03836098E-05
 J^  2.66279054E-01

 Accepted step:
  Mean abs. dev. from median energy (a.u.)  :   7.632860E+01 ->   6.651483E+01
             Median energy (a.u./particle)  :   2.137058E+01 ->   2.070933E+01


 Writing parameters to correlation.out.5.

 Current parameters:
 Ju  4.05294587E-04     3.77029396E-03    -7.56018912E-03     7.62709639E-03
    -4.26483957E-03     1.25651669E-03    -1.83712665E-04     1.04884052E-05
 J^  1.92072864E-01

 Accepted step:
  Mean abs. dev. from median energy (a.u.)  :   6.651483E+01 ->   6.027299E+01
             Median energy (a.u./particle)  :   2.070933E+01 ->   2.008451E+01


 Writing parameters to correlation.out.5.

 Current parameters:
 Ju  4.07710010E-04     3.84421390E-03    -7.67085062E-03     7.72569081E-03
    -4.31736974E-03     1.27347653E-03    -1.86603589E-04     1.06844498E-05
 J^  1.84967335E-01

 Accepted step:
  Mean abs. dev. from median energy (a.u.)  :   6.027299E+01 ->   5.992806E+01
             Median energy (a.u./particle)  :   2.008451E+01 ->   1.998936E+01


 Writing parameters to correlation.out.5.

 Computing derivatives.
  [CPU time: 1m elapsed, 8s remaining]
 Done. [total CPU time: 1m8s]

 NL2SOL return code : 10
 Exceeded OPT_MAXITER iterations.

 Optimization halted: minimum not reached within target accuracy.

 Iterations                : 1
 Function evaluations      : 7
 Mean abs. dev. reduced to : 0.59928061E+02

 Writing parameters to correlation.out.5.


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

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


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (10000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  1.6274E-02
 Done. [total CPU time: 25s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  70.1219
 Acceptance ratio <levels 1-2>     (%)  =  49.9645
 Diffusion constant           (Bohr^2)  = 2.8174E-03
 Correlation time              (steps)  = 2.1207E+01 +- 1.0773E+00
 Efficiency               (au^-2 s^-1)  = 3.0053E-03
 No. of VMC steps per process           = 25000

  Block average energies (au per particle)

  Total energy                       (au) =          16.287751326221
  Standard error                        +/-           0.001499259768

  Kinetic energy KEI (used in Total) (au) =           8.454585471130
  Standard error                        +/-           0.001160390706

  Kinetic energy TI                  (au) =           8.458265561344
  Standard error                        +/-           0.055601413919

  Kinetic energy FISQ                (au) =           8.461945651558
  Standard error                        +/-           0.111237448575

  Potential energy                   (au) =          12.833165855090
  Standard error                        +/-           0.000623902919

  Ewald e-e interaction              (au) =          12.833165855090
  Standard error                        +/-           0.000623902919

  Constant energy contributions      (au) =          -5.000000000000

  Var. of local energy per sim. cell (au) =        3397.186108043230
  Standard error                        +/-          15.487328039332


 Time taken in block    : : :      461.8596

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

  VMC energy (au)    Standard error      Correction for serial correlation

 16.287751326221 +/- 0.001499259768      No correction
 16.287751326221 +/- 0.006904323348      Correlation time method
 16.287751326221 +/- 0.006962518376      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:     16.287751326221 +/-       0.006962518376
    stderr:      0.006962518376 +/-       0.000711884732
    errfac:      4.643970661808 +/-       0.474824141606
    N_corr:     21.566463507737 +/-       4.410138766271
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   1.499260E-03   6.705028E-06
            2   2.014108E-03   1.273884E-05
            4   2.694325E-03   2.410070E-05
            8   3.537214E-03   4.474978E-05
           16   4.497331E-03   8.047647E-05
           32   5.308416E-03   1.343795E-04
           64   5.973482E-03   2.139879E-04
          128   6.604539E-03   3.350249E-04
          256   6.628469E-03   4.767418E-04
          512   6.962518E-03   7.118847E-04  *** BEST ***
         1024   7.174365E-03   1.048407E-03
         2048   7.408763E-03   1.564896E-03
         4096   6.805281E-03   2.130082E-03
         8192   8.328617E-03   4.111448E-03
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 3397.186108043230

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


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

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

 MAD minimization configuration
 ==============================

 Random number generator reset to state in config.in.

 Number of nodes                                       : 4
 Number of configurations per node                     : 5000
 Total number of configurations                        : 20000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :              9
 Number of configurations       :           5000
 -----------------------------------------------
 Electron positions             :       13.9 MiB
 Other energy buffers           :       39.0 KiB
 Local energies                 :       1.52 MiB
 NL2SOL work array (real)       :       1.83 MiB
 NL2SOL work array (int)        :          276 B
 -----------------------------------------------
 Total memory required          :       17.3 MiB
 -----------------------------------------------

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

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

 Current parameters:
 Ju  4.07710010E-04     3.84421390E-03    -7.67085062E-03     7.72569081E-03
    -4.31736974E-03     1.27347653E-03    -1.86603589E-04     1.06844498E-05
 J^  1.84967335E-01

  Mean abs. dev. from median energy (a.u.)  :   4.639258E+01
             Median energy (a.u./particle)  :   1.629243E+01

 Computing derivatives.

Job finished: Sat Jan  7 12:28:38 IST 2017
