CASINO v3.1.24 (August 2026)
Running on vladimir-kubuntu [linuxpc-gcc-parallel.openblas]
Binary compiled in opt mode
Job started: Вт 25 авг 2026 13:37:49 +07
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                              Quantum Monte Carlo
                          CASINO v3.1.24 (August 2026)

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

       Required citation in publications arising from the use of CASINO:
     R.J. Needs, M.D. Towler, N.D. Drummond, P. Lopez Rios, and J.R. Trail,
                       J. Chem. Phys. 152, 154106 (2020).
                       https://doi.org/10.1063/1.5144288

                 CASINO web page: https://vallico.net/casinoqmc

                      Current contact: mdt26 at cantab.net

 ------------------------------------------------------------------------------
 Started 2026/08/25 13:37:49.725

 Running in parallel using 4 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  2
 NED (num down spin electrons)            :  2
 RUNTYPE (type of run)                    :  vmc_opt
 PSI_S  (form for [anti]symmetrizing wfn) :  geminal
 ATOM_BASIS_TYPE (atom-centred orb basis) :  gaussian
 INTERACTION (interaction type)           :  coulomb
 TESTRUN (read input data,print and stop) :  F
 PERIODIC                                 :  F
 COMPLEX_WF (complex Slater wave fn.)     :  F
 NEIGHPRINT (neighbour analysis)          :  0
 USE_JASTROW (use Jastrow factor)         :  T
 BACKFLOW (use backflow corrections)      :  F
 USE_ORBMODS (use orbital modifications)  :  F
 CUSP_CORRECTION                          :  T
 MOLGSCREENING                            :  F
 USE_DETLA (DLA approx. to NL PP)         :  F
 NON_LOCAL_GRID (NL integration grid)     :  4
 E_OFFSET (energy offset)                 :  0.0000
 ESUPERCELL                               :  F
 GAUTOL  (Gaussian evaluation tolerance)  :  7.0
 SPARSE                                   :  F
 DIPOLE_MOMENT                            :  F
 CHECKPOINT (checkpointing level)         :  1
 CHECKPOINT_NCPU (chkpnt group size)      :  4
 CON_LOC (Dir to read/write config.*)     :  ./
 RELATIVISTIC                             :  F

 VMC/optimization input parameters
 =================================
 NEWRUN (start new run)                   :  T
 VMC_METHOD (choice of VMC algorithm)     :  1
 DTVMC (VMC time step)                    :  1.0000E-01
 OPT_DTVMC (VMC time-step optimization)   :  1
 VMC_NSTEP (num VMC steps)                :  5000
 VMC_NCONFIG_WRITE (num configs to write) :  5000
 VMC_NBLOCK (num VMC blocks)              :  1
 VMC_EQUIL_NSTEP (num equil steps)        :  5000
 VMC_DECORR_PERIOD (length of inner loop) :  10
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 MAKEMOVIE                                :  F
 FORCES                                   :  F
 OPT_CYCLES (num optimization cycles)     :  4
 POSTFIT_VMC (perform post-fit VMC calc)  :  T
 POSTFIT_KEEP_CFG (keep post-fit VMC cfgs):  F
 OPT_NOCTF_CYCLES (fixed cutoff cycles)   :  0
 OPT_INFO (information level)             :  2
 OPT_JASTROW (opt Jastrow factor)         :  T
 OPT_DET_COEFF (opt det coeffs)           :  F
 OPT_ORBITALS (opt orbitals)              :  F
 OPT_BACKFLOW (opt backflow params)       :  F
 OPT_FIXNL (fix nonlocal energy)          :  F
 OPT_MAXITER (max num iterations)         :  10
 VM_SMOOTH_LIMITS (smooth limiting)       :  T
 EMIN_XI_VALUE (xi parameter)             :  1.0
 EMIN_OPT_VARIANCE (opt. var. not 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 on MPI process 0     :  314159265

 Initialized from standard internal seed.

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

 Reading parameters.casl
 =======================
 Contents of parameters.casl:
  * GEMINAL

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

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

 Title: TITLE

 Generating code                           :  molden2qmc version: 4.0.4
 Method                                    :
 DFT functional                            :
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  Yes

 Total number of electrons                 :  4

 Basis set information

 Number of atoms                           :  1
 Number of shells                          :  15
 Number of basis fns                       :  55
 Number of primitives                      :  33
 Highest ang momentum                      :  5

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 Be    0.000    0.000    0.000
                             1-   1  s
                                         1.463E+04     8.762E-02
                                         2.191E+03     1.635E-01
                                         4.982E+02     2.820E-01
                                         1.409E+02     4.529E-01
                                         4.586E+01     6.672E-01
                                         1.647E+01     8.528E-01
                                         6.319E+00     8.637E-01
                                         2.535E+00     5.825E-01
                                         1.035E+00     1.634E-01
                             2-   2  s
                                         1.463E+04    -5.329E-02
                                         2.191E+03    -9.810E-02
                                         4.982E+02    -1.687E-01
                                         1.409E+02    -2.753E-01
                                         4.586E+01    -4.075E-01
                                         1.647E+01    -5.511E-01
                                         6.319E+00    -5.988E-01
                                         2.535E+00    -5.550E-01
                                         1.035E+00    -2.931E-01
                             3-   3  s
                                         2.528E-01     2.541E-01
                             4-   4  s
                                         1.052E-01     1.317E-01
                             5-   5  s
                                         4.261E-02     6.684E-02
                             6-   8  p
                                         1.403E+01     1.294E+00
                                         3.168E+00     1.259E+00
                                         9.024E-01     1.061E+00
                             9-  11  p
                                         3.036E-01     3.212E-01
                            12-  14  p
                                         1.130E-01     9.339E-02
                            15-  17  p
                                         4.286E-02     2.780E-02
                            18-  22  d
                                         1.129E+00     2.035E+00
                            23-  27  d
                                         4.569E-01     4.179E-01
                            28-  32  d
                                         1.850E-01     8.589E-02
                            33-  39  f
                                         4.768E-01     2.781E-01
                            40-  46  f
                                         2.521E-01     6.630E-02
                            47-  55  g
                                         4.131E-01     9.786E-02
 ------------------------------------------------------------------
 Single determinant :

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

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

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

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1   4   1         0.00000000     0.00000000     0.00000000


 Neighbour analysis of single atom not required.

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

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

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

 Geminal setup
 =============
 Using a pool of 55 orbitals.
 Percentage of non-zero geminal matrix elements: 0%
 The geminal matrices will be represented by sparse matrices.

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

 Title: Be atom

 Truncation order                   :  3

 U term:
  SET 1
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Expansion order (N_u)            :  8
   Spin dependence                  :  1
   Cutoff             (optimizable) :  7.553579875457188E+00
   alpha_0,1          (optimizable) : -3.802591286016182E-04
   alpha_2,1          (optimizable) :  1.703230341723275E-05
   alpha_3,1          (optimizable) : -4.337284456534591E-05
   alpha_4,1          (optimizable) : -5.217948865646098E-06
   alpha_5,1          (optimizable) :  2.922130590356962E-07
   alpha_6,1          (optimizable) :  2.895551046576288E-07
   alpha_7,1          (optimizable) :  4.985109242562813E-08
   alpha_8,1          (optimizable) : -1.131404821887807E-08
   alpha_0,2          (optimizable) :  5.080693801664179E-04
   alpha_2,2          (optimizable) :  2.833349079029023E-04
   alpha_3,2          (optimizable) : -1.496610313070453E-04
   alpha_4,2          (optimizable) :  3.557932798193668E-05
   alpha_5,2          (optimizable) : -1.889089645796733E-06
   alpha_6,2          (optimizable) : -5.535000074457733E-07
   alpha_7,2          (optimizable) :  5.929359335578568E-08
   alpha_8,2          (optimizable) : -2.150624704988796E-11
   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           :  1
   The atoms are:
    1
   Electron-nucleus cusp not imposed in Jastrow Chi term
   Expansion order (N_chi)          :  8
   Spin dependence                  :  0
   Cutoff             (optimizable) :  6.948463529400841E+00
   beta_0,1,1         (optimizable) : -2.578675606254742E-02
   beta_2,1,1         (optimizable) : -1.194611343633095E-03
   beta_3,1,1         (optimizable) : -1.289100612996743E-03
   beta_4,1,1         (optimizable) :  8.051398093391739E-05
   beta_5,1,1         (optimizable) :  3.291931757041137E-05
   beta_6,1,1         (optimizable) : -3.754625474943757E-07
   beta_7,1,1         (optimizable) : -8.772427342627687E-08
   beta_8,1,1         (optimizable) :  5.713508820287750E-08
   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           :  1
   The atoms are:
    1
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  3
   Expansion order (N_f_ee)         :  3
   Spin dependence                  :  1
   Cutoff             (optimizable) :  6.965844334433407E+00
   gamma_1,1,0,1,1    (optimizable) : -1.183545287213495E-05
   gamma_2,1,0,1,1    (optimizable) : -4.875081765921561E-06
   gamma_3,1,0,1,1    (optimizable) : -2.341713845248848E-07
   gamma_2,2,0,1,1    (optimizable) : -1.706035915755834E-08
   gamma_3,2,0,1,1    (optimizable) : -4.139158169301617E-07
   gamma_3,3,0,1,1    (optimizable) : -4.694083700337242E-09
   gamma_1,1,1,1,1    (optimizable) :  3.886750145152645E-08
   gamma_2,2,1,1,1    (optimizable) :  8.719623451207703E-08
   gamma_0,0,2,1,1    (optimizable) : -5.880632891600348E-07
   gamma_1,0,2,1,1    (optimizable) :  1.568736397328117E-07
   gamma_2,0,2,1,1    (optimizable) : -1.215061692730958E-07
   gamma_1,1,2,1,1    (optimizable) :  5.165501725142074E-08
   gamma_2,1,2,1,1    (optimizable) : -4.121434424721994E-08
   gamma_3,1,2,1,1    (optimizable) :  9.111141832137504E-09
   gamma_2,2,2,1,1    (optimizable) : -1.757100776877216E-08
   gamma_3,2,2,1,1    (optimizable) :  3.767004715063963E-10
   gamma_3,3,2,1,1    (optimizable) :  2.547749279498218E-08
   gamma_0,0,3,1,1    (optimizable) :  2.166080520910293E-07
   gamma_1,0,3,1,1    (optimizable) :  4.620672916713266E-08
   gamma_2,0,3,1,1    (optimizable) : -4.200578249562935E-08
   gamma_1,1,3,1,1    (optimizable) : -2.239239051681598E-08
   gamma_2,1,3,1,1    (optimizable) :  5.350077897405151E-09
   gamma_3,1,3,1,1    (optimizable) :  2.094611801784185E-09
   gamma_2,2,3,1,1    (optimizable) : -1.224473832850348E-08
   gamma_3,2,3,1,1    (optimizable) :  2.755993292352071E-09
   gamma_3,3,3,1,1    (optimizable) : -3.745130626143114E-09
   gamma_1,1,0,2,1    (optimizable) : -1.579626807544293E-06
   gamma_2,1,0,2,1    (optimizable) : -2.622680598471041E-06
   gamma_3,1,0,2,1    (optimizable) :  4.139803967096427E-07
   gamma_2,2,0,2,1    (optimizable) :  2.758355717507362E-07
   gamma_3,2,0,2,1    (optimizable) :  5.584203210901930E-08
   gamma_3,3,0,2,1    (optimizable) : -2.389469934805393E-07
   gamma_1,1,1,2,1    (optimizable) :  3.011711061996415E-06
   gamma_2,2,1,2,1    (optimizable) :  2.777272504377454E-07
   gamma_0,0,2,2,1    (optimizable) : -1.694663222214827E-06
   gamma_1,0,2,2,1    (optimizable) :  5.540824921269451E-07
   gamma_2,0,2,2,1    (optimizable) :  3.389526585827018E-08
   gamma_1,1,2,2,1    (optimizable) : -7.396067098270438E-07
   gamma_2,1,2,2,1    (optimizable) :  3.970897482111280E-08
   gamma_3,1,2,2,1    (optimizable) :  1.818406948418357E-08
   gamma_2,2,2,2,1    (optimizable) :  4.431903756746586E-08
   gamma_3,2,2,2,1    (optimizable) : -5.665198378134597E-09
   gamma_3,3,2,2,1    (optimizable) :  6.195084567580302E-09
   gamma_0,0,3,2,1    (optimizable) :  8.665865474186580E-07
   gamma_1,0,3,2,1    (optimizable) : -1.624532249618330E-07
   gamma_2,0,3,2,1    (optimizable) : -9.186528304176880E-08
   gamma_1,1,3,2,1    (optimizable) :  3.591782115916936E-09
   gamma_2,1,3,2,1    (optimizable) :  2.186811709250924E-08
   gamma_3,1,3,2,1    (optimizable) : -8.783432097539965E-10
   gamma_2,2,3,2,1    (optimizable) : -9.182013569873030E-09
   gamma_3,2,3,2,1    (optimizable) : -5.200550769300991E-10
   gamma_3,3,3,2,1    (optimizable) :  2.762376950689226E-10
   No. of parameters in set         :  52
   (In addition to the cutoff length.)

 Finished reading Jastrow factor from correlation.data.

 Imposed symmetry and no-cusp constraints on gamma array.
 Checked that gamma array satisfies its constraints.
 Polynomials constructed.
 Checked that cusp and cutoff conditions are satisfied.

 Finished Jastrow setup.


 Setup complete.

 Time taken in setup    : : :        0.0300 s

 Writing parameters to correlation.out.0.

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


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

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  1.8206E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  52.1550
 Acceptance ratio <levels 1-2>     (%)  =  50.7960
 Diffusion constant           (Bohr^2)  = 2.3108E-01
 Correlation time              (steps)  = 1.3014E+00 +- 8.1444E-02
 Efficiency               (au^-2 s^-1)  = 1.7719E+05
 No. of VMC steps per MPI process       = 1250

  Block average energies (au)

  Total energy                       (au) =         -14.664320917368
  Standard error                        +/-           0.003715208296

  Kinetic energy KEI (used in Total) (au) =          15.067534313982
  Standard error                        +/-           0.286148855209

  Kinetic energy TI                  (au) =          14.833221948019
  Standard error                        +/-           0.143793446254

  Kinetic energy FISQ                (au) =          14.598909582056
  Standard error                        +/-           0.032593079330

  Potential energy                   (au) =         -29.731855231350
  Standard error                        +/-           0.286183500275

  e-e interaction                    (au) =           4.357247702895
  Standard error                        +/-           0.027131116797

  e-n interaction                    (au) =         -34.089102934245
  Standard error                        +/-           0.292828232029

  Variance of local energy           (au) =           0.072272466567
  Standard error                        +/-           0.011643598455

  Maximum distance from origin       (au) =           9.171875847206


 Time taken in block    : : :        0.3000 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.664320917368 +/- 0.003715208296      No correction
 -14.664320917368 +/- 0.004238340792      Correlation time method
 -14.664320917368 +/- 0.003781523259      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -14.664320917368 +/-       0.003781523259
    stderr:      0.003781523259 +/-       0.000433414187
    errfac:      1.017849595009 +/-       0.116659458265
    N_corr:      1.036017798060 +/-       0.237483564699
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   3.715208E-03   7.433391E-05
            2   3.810804E-03   1.078721E-04
            4   3.960623E-03   1.586790E-04
            8   4.052772E-03   2.299966E-04
           16   4.277153E-03   3.443834E-04
           32   3.781523E-03   4.334142E-04  *** BEST ***
           64   4.555290E-03   7.482534E-04
          128   2.683221E-03   6.408406E-04
          256   3.055630E-03   1.096510E-03
          512   1.572926E-03   9.264033E-04
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 0.072272466567

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


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

 =========================================
 PERFORMING OPTIMIZATION CALCULATION No. 1
 =========================================

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

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

 There are 89 optimizable parameters.
 Will optimize all of them.

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 4
 Number of configurations per MPI process              : 1250
 Total number of configurations                        : 5000

 Stored VMC result suggests minimum energy of -15.739618108094174 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                89
 No. of configurations (C)      :              5000
 ---------------------------------------------------
 Configuration storage          :           117 KiB
 Vectors of size C              :          97.6 KiB
 Matrices of size P^2           :           379 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:           594 KiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 GP -8.06079587E-02    -4.63134329E-02    -3.60281730E-02     2.81741634E-02
     2.32504051E-02     3.47128233E-03     6.22787470E-04     5.13530058E-04
    -1.50237134E-03    -4.79007617E-04 Ju  7.5535799E+00*    -3.80259129E-04
     1.70323034E-05    -4.33728446E-05    -5.21794887E-06     2.92213059E-07
     2.89555105E-07     4.98510924E-08    -1.13140482E-08     5.08069380E-04
     2.83334908E-04    -1.49661031E-04     3.55793280E-05    -1.88908965E-06
    -5.53500007E-07     5.92935934E-08    -2.15062470E-11 JX  6.9484635E+00*
    -2.57867561E-02    -1.19461134E-03    -1.28910061E-03     8.05139809E-05
     3.29193176E-05    -3.75462547E-07    -8.77242734E-08     5.71350882E-08
 Jf  6.9658443E+00*    -1.18354529E-05    -4.87508177E-06    -2.34171385E-07
    -1.70603592E-08    -4.13915817E-07    -4.69408370E-09     3.88675015E-08
     8.71962345E-08    -5.88063289E-07     1.56873640E-07    -1.21506169E-07
     5.16550173E-08    -4.12143442E-08     9.11114183E-09    -1.75710078E-08
     3.76700472E-10     2.54774928E-08     2.16608052E-07     4.62067292E-08
    -4.20057825E-08    -2.23923905E-08     5.35007790E-09     2.09461180E-09
    -1.22447383E-08     2.75599329E-09    -3.74513063E-09    -1.57962681E-06
    -2.62268060E-06     4.13980397E-07     2.75835572E-07     5.58420321E-08
    -2.38946993E-07     3.01171106E-06     2.77727250E-07    -1.69466322E-06
     5.54082492E-07     3.38952659E-08    -7.39606710E-07     3.97089748E-08
     1.81840695E-08     4.43190376E-08    -5.66519838E-09     6.19508457E-09
     8.66586547E-07    -1.62453225E-07    -9.18652830E-08     3.59178212E-09
     2.18681171E-08    -8.78343210E-10    -9.18201357E-09    -5.20055077E-10
     2.76237695E-10
    [*] : shallow parameters

                      Energy (a.u.) : -14.664320917367673
                       Error (a.u.) : 3.8017496767677630E-003
                    Variance (a.u.) : 7.2266503024018949E-002

 Computing derivatives.
 Done. [total CPU time: 0s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 GP -6.69052322E-02    -3.58291642E-02    -3.49210303E-02     3.29232231E-02
     1.74344364E-02     8.29100848E-03     1.23001455E-03     9.13325243E-04
     4.76946693E-04    -6.29637863E-04 Ju  7.62407309E+00    -2.78047201E-04
     7.24692336E-05    -1.50916363E-05    -3.41949823E-06    -2.64672123E-07
     1.36086488E-07     4.24185697E-08    -5.82065923E-09     8.11512978E-04
     2.54086545E-04    -1.38980777E-04     3.50456331E-05    -2.08793552E-06
    -4.90330109E-07     7.71374014E-08    -2.63200130E-09 JX  6.94146665E+00
    -2.58148924E-02    -1.28278165E-03    -1.28572894E-03     7.96148159E-05
     3.23274597E-05    -3.55191632E-07    -7.95887437E-08     3.64115661E-08
 Jf  6.97165316E+00    -1.17700508E-05    -4.88969266E-06    -3.00730154E-07
     7.69213997E-08    -4.36301598E-07     1.92933399E-07     6.71464550E-08
     9.13844903E-08    -4.19397711E-07     4.65707022E-07    -1.32841826E-07
     3.38406395E-08    -3.70747064E-08     7.42903828E-09    -8.74622997E-09
    -1.17284550E-08    -1.46136672E-08     6.00018665E-08     3.22149588E-08
    -3.47872131E-08    -1.57716887E-08     3.99050222E-09     1.32385317E-09
     2.15392591E-09     1.89381243E-09     3.25934487E-09    -1.47874656E-06
    -2.72728028E-06     4.65810251E-07     3.63796808E-07     4.68542798E-08
    -2.34509162E-07     3.07016016E-06     2.51823294E-07    -1.80165800E-06
     3.95494439E-07     4.06554360E-08    -7.30988907E-07     4.83280450E-08
     1.81415432E-08     4.66604192E-08    -5.47702383E-09     7.75327745E-09
     9.00646732E-07    -1.53561057E-07    -8.31854369E-08     9.72490653E-09
     2.13926025E-08    -1.50027260E-09    -1.12024184E-08    -7.35462627E-10
     4.45447773E-10

                      Energy (a.u.) : -14.665807572182622
                       Error (a.u.) : 3.5054106199793075E-003
                    Variance (a.u.) : 6.1439518073318565E-002

 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 0s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 GP -5.99661582E-02    -3.35456068E-02    -3.28091778E-02     3.91342469E-02
     2.30854362E-02     1.24271353E-02     1.14465246E-03     5.24036722E-04
     3.06235000E-04    -4.67173229E-04 Ju  7.69494565E+00    -2.39053094E-04
     9.19690267E-05    -5.83028687E-06    -2.82749964E-06    -4.78456604E-07
     8.32270401E-08     3.91526877E-08    -5.83731040E-09     9.21157726E-04
     2.19476841E-04    -1.34456201E-04     3.52972122E-05    -2.22511873E-06
    -4.69657188E-07     8.48944069E-08    -4.38038327E-09 JX  6.95020142E+00
    -2.59358977E-02    -1.32055526E-03    -1.29903213E-03     8.27113320E-05
     3.25637059E-05    -2.82926558E-07    -7.02625997E-08     2.13191388E-08
 Jf  6.98458301E+00    -1.17188062E-05    -4.85431692E-06    -3.22539630E-07
     1.42903059E-07    -5.11219002E-07     2.17169332E-07     3.64899182E-08
     7.82936490E-08    -3.48059669E-07     5.96114194E-07    -1.26155830E-07
     2.11671773E-08    -3.37299278E-08     7.01707494E-09     1.64230477E-08
    -9.23670620E-09    -2.42407725E-08    -2.03765948E-08     2.24277253E-08
    -3.10158890E-08    -2.02237144E-08     3.13881782E-09     9.05371576E-10
     4.41156012E-09     2.52651091E-10     5.29107273E-09    -1.34210356E-06
    -2.76358313E-06     5.16750139E-07     5.24616716E-07     4.10213973E-08
    -2.52463901E-07     3.19577164E-06     2.28160262E-07    -1.91054393E-06
     2.58559772E-07     2.88560156E-08    -7.43180336E-07     5.25239253E-08
     1.83675902E-08     5.05167401E-08    -5.06088472E-09     8.82517005E-09
     9.85185844E-07    -1.51763484E-07    -7.83286599E-08     1.34012788E-08
     2.13813087E-08    -1.82205894E-09    -1.18686520E-08    -8.35732930E-10
     5.48408596E-10

                      Energy (a.u.) : -14.666815253244833
                       Error (a.u.) : 3.5331272310007680E-003
                    Variance (a.u.) : 6.2414940152195772E-002

 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 0s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 GP -5.78626033E-02    -3.18646465E-02    -3.18436679E-02     3.96400177E-02
     2.33946964E-02     1.24841431E-02     1.10111854E-03     5.10315730E-04
     1.81091560E-04    -5.11111988E-04 Ju  7.69829854E+00    -2.39924027E-04
     9.21006838E-05    -5.76620335E-06    -2.82057481E-06    -4.77859306E-07
     8.36893392E-08     3.93804192E-08    -5.77252783E-09     9.22746512E-04
     2.18951049E-04    -1.34558920E-04     3.52795741E-05    -2.22792079E-06
    -4.69625567E-07     8.49611871E-08    -4.38287281E-09 JX  6.95049590E+00
    -2.59397853E-02    -1.32014931E-03    -1.29895543E-03     8.27783066E-05
     3.25753542E-05    -2.79953257E-07    -6.94629209E-08     2.14421794E-08
 Jf  6.98472344E+00    -1.17176109E-05    -4.85455795E-06    -3.22796604E-07
     1.43099840E-07    -5.11527036E-07     2.17246477E-07     3.58990540E-08
     7.82584236E-08    -3.44259229E-07     5.97273641E-07    -1.26166668E-07
     2.10311068E-08    -3.37060377E-08     7.00814386E-09     1.66759975E-08
    -9.24214432E-09    -2.45037578E-08    -2.00796326E-08     2.23609285E-08
    -3.08487121E-08    -2.02218715E-08     3.12983046E-09     9.00351252E-10
     4.50326522E-09     2.47515941E-10     5.27298485E-09    -1.34069195E-06
    -2.76310672E-06     5.17212027E-07     5.22716710E-07     4.03654478E-08
    -2.52895359E-07     3.19823560E-06     2.28194215E-07    -1.91327427E-06
     2.58326903E-07     2.89897735E-08    -7.42865412E-07     5.26278610E-08
     1.83789142E-08     5.07062467E-08    -5.02983425E-09     8.85293848E-09
     9.85343081E-07    -1.51656940E-07    -7.82313765E-08     1.34920480E-08
     2.13924934E-08    -1.82191960E-09    -1.18416584E-08    -8.31044452E-10
     5.52805943E-10

                      Energy (a.u.) : -14.666856519095294
                       Error (a.u.) : 3.5172941136814720E-003
                    Variance (a.u.) : 6.1856789410691657E-002

 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 0s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 GP -5.73015815E-02    -3.14735694E-02    -3.16834354E-02     3.98790745E-02
     2.35787336E-02     1.25190916E-02     1.06920989E-03     4.88736150E-04
     1.66573927E-04    -4.95146310E-04 Ju  7.69924569E+00    -2.40156357E-04
     9.21973734E-05    -5.73678669E-06    -2.81745165E-06    -4.77776270E-07
     8.37395326E-08     3.94182300E-08    -5.76121797E-09     9.23224210E-04
     2.18851483E-04    -1.34564185E-04     3.52789323E-05    -2.22808682E-06
    -4.69529426E-07     8.49903030E-08    -4.38317087E-09 JX  6.95055694E+00
    -2.59409502E-02    -1.31989354E-03    -1.29888043E-03     8.28079415E-05
     3.25799547E-05    -2.79051369E-07    -6.92673939E-08     2.14604850E-08
 Jf  6.98477715E+00    -1.17172577E-05    -4.85469981E-06    -3.22906180E-07
     1.43146731E-07    -5.11721247E-07     2.17161341E-07     3.56464016E-08
     7.82552462E-08    -3.43650725E-07     5.97565472E-07    -1.26189825E-07
     2.09666685E-08    -3.36984805E-08     7.00528404E-09     1.67780952E-08
    -9.23711524E-09    -2.45657170E-08    -2.00814492E-08     2.23285376E-08
    -3.08007208E-08    -2.02213605E-08     3.12706179E-09     8.98942539E-10
     4.53899468E-09     2.48042936E-10     5.27231267E-09    -1.34026094E-06
    -2.76300177E-06     5.17328357E-07     5.22079539E-07     4.01294083E-08
    -2.53059500E-07     3.19892857E-06     2.28214438E-07    -1.91445839E-06
     2.58177067E-07     2.90112435E-08    -7.42795593E-07     5.26565962E-08
     1.83819898E-08     5.07656035E-08    -5.01978798E-09     8.86200559E-09
     9.85276211E-07    -1.51635608E-07    -7.82067053E-08     1.35165753E-08
     2.13957833E-08    -1.82183696E-09    -1.18324578E-08    -8.29403484E-10
     5.54315775E-10

                      Energy (a.u.) : -14.666866757004190
                       Error (a.u.) : 3.5167222289442879E-003
                    Variance (a.u.) : 6.1836676177754402E-002

 Writing parameters to correlation.out.1.

 Criterion for convergence satisfied.


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

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


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  1.9643E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  50.9730
 Acceptance ratio <levels 1-2>     (%)  =  49.3145
 Diffusion constant           (Bohr^2)  = 2.4116E-01
 Correlation time              (steps)  = 1.5029E+00 +- 1.0002E-01
 Efficiency               (au^-2 s^-1)  = 1.8210E+05
 No. of VMC steps per MPI process       = 1250

  Block average energies (au)

  Total energy                       (au) =         -14.667784965452
  Standard error                        +/-           0.003412227887

  Kinetic energy KEI (used in Total) (au) =          15.345821562284
  Standard error                        +/-           0.268289269921

  Kinetic energy TI                  (au) =          14.974683867890
  Standard error                        +/-           0.134840146454

  Kinetic energy FISQ                (au) =          14.603546173496
  Standard error                        +/-           0.039295571977

  Potential energy                   (au) =         -30.013606527736
  Standard error                        +/-           0.267814897461

  e-e interaction                    (au) =           4.420417358099
  Standard error                        +/-           0.025984030565

  e-n interaction                    (au) =         -34.434023885835
  Standard error                        +/-           0.276014106379

  Variance of local energy           (au) =           0.060898623980
  Standard error                        +/-           0.002066020866

  Maximum distance from origin       (au) =          10.117705169461


 Time taken in block    : : :        0.3000 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.667784965452 +/- 0.003412227887      No correction
 -14.667784965452 +/- 0.004183121032      Correlation time method
 -14.667784965452 +/- 0.004340839832      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -14.667784965452 +/-       0.004340839832
    stderr:      0.004340839832 +/-       0.000497519502
    errfac:      1.272142417067 +/-       0.145804887028
    N_corr:      1.618346329301 +/-       0.370969162807
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   3.412228E-03   6.827187E-05
            2   3.596705E-03   1.018117E-04
            4   3.895360E-03   1.560643E-04
            8   3.993376E-03   2.266258E-04
           16   4.419629E-03   3.558551E-04
           32   4.340840E-03   4.975195E-04  *** BEST ***
           64   4.063249E-03   6.674306E-04
          128   4.051166E-03   9.675504E-04
          256   4.790357E-03   1.719015E-03
          512   7.547069E-03   4.444983E-03
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 0.060898623980

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


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

 =========================================
 PERFORMING OPTIMIZATION CALCULATION No. 2
 =========================================

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

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

 There are 89 optimizable parameters.
 Will optimize all of them.

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 4
 Number of configurations per MPI process              : 1250
 Total number of configurations                        : 5000

 Stored VMC result suggests minimum energy of -15.654633806281383 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                89
 No. of configurations (C)      :              5000
 ---------------------------------------------------
 Configuration storage          :           117 KiB
 Vectors of size C              :          97.6 KiB
 Matrices of size P^2           :           379 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:           594 KiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 GP -5.73015815E-02    -3.14735694E-02    -3.16834354E-02     3.98790745E-02
     2.35787336E-02     1.25190916E-02     1.06920989E-03     4.88736150E-04
     1.66573927E-04    -4.95146310E-04 Ju  7.6992457E+00*    -2.40156357E-04
     9.21973734E-05    -5.73678669E-06    -2.81745165E-06    -4.77776270E-07
     8.37395326E-08     3.94182300E-08    -5.76121797E-09     9.23224210E-04
     2.18851483E-04    -1.34564185E-04     3.52789323E-05    -2.22808682E-06
    -4.69529426E-07     8.49903030E-08    -4.38317087E-09 JX  6.9505569E+00*
    -2.59409502E-02    -1.31989354E-03    -1.29888043E-03     8.28079415E-05
     3.25799547E-05    -2.79051369E-07    -6.92673939E-08     2.14604850E-08
 Jf  6.9847771E+00*    -1.17172577E-05    -4.85469981E-06    -3.22906180E-07
     1.43146731E-07    -5.11721247E-07     2.17161341E-07     3.56464016E-08
     7.82552462E-08    -3.43650725E-07     5.97565472E-07    -1.26189825E-07
     2.09666685E-08    -3.36984805E-08     7.00528404E-09     1.67780952E-08
    -9.23711524E-09    -2.45657170E-08    -2.00814492E-08     2.23285376E-08
    -3.08007208E-08    -2.02213605E-08     3.12706179E-09     8.98942539E-10
     4.53899468E-09     2.48042936E-10     5.27231267E-09    -1.34026094E-06
    -2.76300177E-06     5.17328357E-07     5.22079539E-07     4.01294083E-08
    -2.53059500E-07     3.19892857E-06     2.28214438E-07    -1.91445839E-06
     2.58177067E-07     2.90112435E-08    -7.42795593E-07     5.26565962E-08
     1.83819898E-08     5.07656035E-08    -5.01978798E-09     8.86200559E-09
     9.85276211E-07    -1.51635608E-07    -7.82067053E-08     1.35165753E-08
     2.13957833E-08    -1.82183696E-09    -1.18324578E-08    -8.29403484E-10
     5.54315775E-10
    [*] : shallow parameters

                      Energy (a.u.) : -14.667784965451821
                       Error (a.u.) : 3.4890375367833387E-003
                    Variance (a.u.) : 6.0866914665415744E-002

 Computing derivatives.
 Done. [total CPU time: 0s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 GP -5.94677156E-02    -3.31314569E-02    -3.52540941E-02     3.98704356E-02
     2.69755272E-02     1.12790901E-02    -6.21723163E-04     4.09646667E-04
    -1.81594471E-04    -2.79474965E-04 Ju  7.69363231E+00    -2.46422219E-04
     9.15076961E-05    -6.11529062E-06    -2.90657501E-06    -4.93120142E-07
     8.21019400E-08     3.95254962E-08    -5.63549019E-09     9.19041942E-04
     2.19190164E-04    -1.34557352E-04     3.52805910E-05    -2.22782937E-06
    -4.69573825E-07     8.49437349E-08    -4.40115339E-09 JX  6.95191099E+00
    -2.59570183E-02    -1.31898873E-03    -1.29826096E-03     8.28635464E-05
     3.25596155E-05    -2.91622998E-07    -7.37529340E-08     2.01635635E-08
 Jf  6.98423846E+00    -1.17125160E-05    -4.85630968E-06    -3.23527006E-07
     1.60570373E-07    -5.08412698E-07     2.25168404E-07     3.23910434E-08
     7.80208770E-08    -3.47148036E-07     5.97469781E-07    -1.26481167E-07
     2.04536874E-08    -3.35038525E-08     7.01251281E-09     1.74465665E-08
    -9.11829815E-09    -2.41473060E-08    -1.97727632E-08     2.20373342E-08
    -3.23024967E-08    -2.01235072E-08     3.12820530E-09     8.98787548E-10
     4.35454280E-09     1.93851490E-10     5.25266770E-09    -1.33695827E-06
    -2.76167481E-06     5.17350910E-07     5.26820011E-07     4.02516801E-08
    -2.53098304E-07     3.20039773E-06     2.28366815E-07    -1.91667706E-06
     2.58933232E-07     2.90885061E-08    -7.42729022E-07     5.26655280E-08
     1.83838751E-08     5.07657748E-08    -5.02172732E-09     8.86341595E-09
     9.86256563E-07    -1.51599964E-07    -7.82411698E-08     1.35268599E-08
     2.13975222E-08    -1.82146564E-09    -1.18336981E-08    -8.29385495E-10
     5.54811833E-10

                      Energy (a.u.) : -14.668113997307076
                       Error (a.u.) : 3.4882485031301315E-003
                    Variance (a.u.) : 6.0839388097948026E-002

 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 0s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 GP -5.97872804E-02    -3.33893991E-02    -3.58023639E-02     3.98746795E-02
     2.74727528E-02     1.11186941E-02    -7.76992837E-04     4.77909239E-04
    -2.32934318E-04    -1.15998500E-04 Ju  7.69282898E+00    -2.47341484E-04
     9.13750333E-05    -6.17925190E-06    -2.92141823E-06    -4.95714031E-07
     8.17999787E-08     3.95311385E-08    -5.61845850E-09     9.18406762E-04
     2.19232830E-04    -1.34558743E-04     3.52806038E-05    -2.22781869E-06
    -4.69588598E-07     8.49338579E-08    -4.40473162E-09 JX  6.95213088E+00
    -2.59594232E-02    -1.31889096E-03    -1.29820149E-03     8.28651323E-05
     3.25554760E-05    -2.93659600E-07    -7.44435074E-08     1.99673259E-08
 Jf  6.98415497E+00    -1.17118143E-05    -4.85645447E-06    -3.23592115E-07
     1.62425933E-07    -5.08103014E-07     2.26165102E-07     3.20332394E-08
     7.79636403E-08    -3.47788857E-07     5.97531362E-07    -1.26501882E-07
     2.04062830E-08    -3.34692780E-08     7.01468741E-09     1.75036605E-08
    -9.10856899E-09    -2.40916838E-08    -1.97248542E-08     2.20070933E-08
    -3.25153987E-08    -2.01016274E-08     3.12937226E-09     8.98988892E-10
     4.31885647E-09     1.84338746E-10     5.24865986E-09    -1.33646305E-06
    -2.76145670E-06     5.17377523E-07     5.27552299E-07     4.02806472E-08
    -2.53096588E-07     3.20065584E-06     2.28383384E-07    -1.91716658E-06
     2.59040530E-07     2.91078702E-08    -7.42702010E-07     5.26688014E-08
     1.83845628E-08     5.07670978E-08    -5.02184122E-09     8.86369435E-09
     9.86364932E-07    -1.51590719E-07    -7.82464157E-08     1.35301462E-08
     2.13980698E-08    -1.82135750E-09    -1.18337245E-08    -8.29368462E-10
     5.54886149E-10

                      Energy (a.u.) : -14.668151153218140
                       Error (a.u.) : 3.4912925375257782E-003
                    Variance (a.u.) : 6.0945617912915938E-002

 Writing parameters to correlation.out.2.

 Criterion for convergence satisfied.


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

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


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  1.9065E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  51.6780
 Acceptance ratio <levels 1-2>     (%)  =  50.0325
 Diffusion constant           (Bohr^2)  = 2.3748E-01
 Correlation time              (steps)  = 1.3737E+00 +- 8.5830E-02
 Efficiency               (au^-2 s^-1)  = 1.8841E+05
 No. of VMC steps per MPI process       = 1250

  Block average energies (au)

  Total energy                       (au) =         -14.660510930795
  Standard error                        +/-           0.003529541645

  Kinetic energy KEI (used in Total) (au) =          13.782450718650
  Standard error                        +/-           0.248865535489

  Kinetic energy TI                  (au) =          14.196686854851
  Standard error                        +/-           0.125492735210

  Kinetic energy FISQ                (au) =          14.610922991051
  Standard error                        +/-           0.039169129002

  Potential energy                   (au) =         -28.442961649445
  Standard error                        +/-           0.248840496891

  e-e interaction                    (au) =           4.265520503168
  Standard error                        +/-           0.024628844264

  e-n interaction                    (au) =         -32.708482152614
  Standard error                        +/-           0.256681564987

  Variance of local energy           (au) =           0.062320031362
  Standard error                        +/-           0.003569533011

  Maximum distance from origin       (au) =           9.590555667072


 Time taken in block    : : :        0.3100 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.660510930795 +/- 0.003529541645      No correction
 -14.660510930795 +/- 0.004136740980      Correlation time method
 -14.660510930795 +/- 0.004430229865      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -14.660510930795 +/-       0.004430229865
    stderr:      0.004430229865 +/-       0.000507764820
    errfac:      1.255185604805 +/-       0.143861404865
    N_corr:      1.575490902510 +/-       0.361145528947
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   3.529542E-03   7.061909E-05
            2   3.728636E-03   1.055462E-04
            4   4.000544E-03   1.602784E-04
            8   4.059770E-03   2.303937E-04
           16   4.110410E-03   3.309577E-04
           32   4.430230E-03   5.077648E-04  *** BEST ***
           64   4.393239E-03   7.216347E-04
          128   3.979107E-03   9.503403E-04
          256   3.942202E-03   1.414655E-03
          512   1.848588E-03   1.088759E-03
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 0.062320031362

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


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

 =========================================
 PERFORMING OPTIMIZATION CALCULATION No. 3
 =========================================

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

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

 There are 89 optimizable parameters.
 Will optimize all of them.

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 4
 Number of configurations per MPI process              : 1250
 Total number of configurations                        : 5000

 Stored VMC result suggests minimum energy of -15.658892565475446 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                89
 No. of configurations (C)      :              5000
 ---------------------------------------------------
 Configuration storage          :           117 KiB
 Vectors of size C              :          97.6 KiB
 Matrices of size P^2           :           379 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:           594 KiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 GP -5.97872804E-02    -3.33893991E-02    -3.58023639E-02     3.98746795E-02
     2.74727528E-02     1.11186941E-02    -7.76992837E-04     4.77909239E-04
    -2.32934318E-04    -1.15998500E-04 Ju  7.6928290E+00*    -2.47341484E-04
     9.13750333E-05    -6.17925190E-06    -2.92141823E-06    -4.95714031E-07
     8.17999787E-08     3.95311385E-08    -5.61845850E-09     9.18406762E-04
     2.19232830E-04    -1.34558743E-04     3.52806038E-05    -2.22781869E-06
    -4.69588598E-07     8.49338579E-08    -4.40473162E-09 JX  6.9521309E+00*
    -2.59594232E-02    -1.31889096E-03    -1.29820149E-03     8.28651323E-05
     3.25554760E-05    -2.93659600E-07    -7.44435074E-08     1.99673259E-08
 Jf  6.9841550E+00*    -1.17118143E-05    -4.85645447E-06    -3.23592115E-07
     1.62425933E-07    -5.08103014E-07     2.26165102E-07     3.20332394E-08
     7.79636403E-08    -3.47788857E-07     5.97531362E-07    -1.26501882E-07
     2.04062830E-08    -3.34692780E-08     7.01468741E-09     1.75036605E-08
    -9.10856899E-09    -2.40916838E-08    -1.97248542E-08     2.20070933E-08
    -3.25153987E-08    -2.01016274E-08     3.12937226E-09     8.98988892E-10
     4.31885647E-09     1.84338746E-10     5.24865986E-09    -1.33646305E-06
    -2.76145670E-06     5.17377523E-07     5.27552299E-07     4.02806472E-08
    -2.53096588E-07     3.20065584E-06     2.28383384E-07    -1.91716658E-06
     2.59040530E-07     2.91078702E-08    -7.42702010E-07     5.26688014E-08
     1.83845628E-08     5.07670978E-08    -5.02184122E-09     8.86369435E-09
     9.86364932E-07    -1.51590719E-07    -7.82464157E-08     1.35301462E-08
     2.13980698E-08    -1.82135750E-09    -1.18337245E-08    -8.29368462E-10
     5.54886149E-10
    [*] : shallow parameters

                      Energy (a.u.) : -14.660510930795446
                       Error (a.u.) : 3.5298121204716888E-003
                    Variance (a.u.) : 6.2297868029144193E-002

 Computing derivatives.
 Done. [total CPU time: 0s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 GP -6.39152982E-02    -4.44918699E-02    -3.99172028E-02     3.49015395E-02
     2.65756568E-02     7.82053727E-03    -8.18031525E-04    -8.59146977E-04
     1.95818325E-03    -1.47359897E-03 Ju  7.66571234E+00    -2.57612096E-04
     8.59277928E-05    -6.30064293E-06    -3.08258410E-06    -5.38051744E-07
     7.54465985E-08     3.79799532E-08    -6.35127695E-09     9.10681825E-04
     2.25191027E-04    -1.31569039E-04     3.54889044E-05    -2.23590640E-06
    -4.69291100E-07     8.60859011E-08    -4.01438306E-09 JX  6.95660523E+00
    -2.59763803E-02    -1.36521250E-03    -1.30344934E-03     8.05639290E-05
     3.17921295E-05    -4.70267593E-07    -1.11317910E-07     1.12596753E-08
 Jf  6.98206813E+00    -1.16954021E-05    -4.85598891E-06    -3.26420291E-07
    -7.13308084E-09    -5.17108611E-07     2.22631176E-07     3.89840489E-08
     7.31578843E-08    -3.64533021E-07     6.05954498E-07    -1.27035988E-07
     1.74222647E-08    -3.23781292E-08     7.20995487E-09     2.39766436E-08
    -5.02073193E-09    -1.87575248E-08    -2.21137055E-08     2.04075634E-08
    -3.55806747E-08    -2.12399806E-08     3.10369480E-09     9.21889448E-10
     1.86585136E-10    -2.35047669E-10     4.65048732E-09    -1.30674048E-06
    -2.75275104E-06     5.13900418E-07     5.35780078E-07     4.80509008E-08
    -2.43560150E-07     3.21354426E-06     2.27848556E-07    -1.88966894E-06
     2.71999065E-07     2.82734207E-08    -7.46613772E-07     5.26006372E-08
     1.82119058E-08     5.01450180E-08    -5.16947861E-09     8.78559968E-09
     1.00104195E-06    -1.52334337E-07    -7.83111971E-08     1.32553642E-08
     2.12322263E-08    -1.89732299E-09    -1.21475850E-08    -8.81718154E-10
     5.31374364E-10

                      Energy (a.u.) : -14.662084927844003
                       Error (a.u.) : 3.5437472283699300E-003
                    Variance (a.u.) : 6.2790722092897808E-002

 Writing parameters to correlation.out.3.

 Computing derivatives.
 Done. [total CPU time: 0s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 GP -7.60973711E-02    -5.77459058E-02    -4.44347061E-02     2.55996519E-02
     2.09762330E-02     3.26856920E-03    -6.55727297E-04    -2.02669924E-04
     1.76277991E-03    -9.91563609E-04 Ju  7.93976382E+00    -2.32068138E-04
     1.05477974E-04     6.48259283E-06    -3.35767327E-06    -7.34531620E-07
     1.09687579E-07     5.10479273E-08    -9.44733164E-09     1.00463824E-03
     2.32181044E-04    -1.19727005E-04     3.62802776E-05    -2.39398657E-06
    -4.72953266E-07     9.04907514E-08    -3.96687428E-09 JX  6.95721079E+00
    -2.58500700E-02    -1.50147126E-03    -1.32522921E-03     7.55097606E-05
     2.97763766E-05    -7.21918266E-07    -1.31586357E-07    -1.46954446E-08
 Jf  6.98078028E+00    -1.16693253E-05    -4.84043983E-06    -3.70006666E-07
     2.08546116E-07    -6.12241120E-07     1.61930934E-07     1.29075746E-07
     7.01044484E-08    -2.26317234E-07     6.44844736E-07    -1.38549182E-07
     4.73049240E-09    -2.54887585E-08     7.29306712E-09     4.40493478E-08
     8.98453311E-09    -1.10227202E-08    -4.33298904E-08     1.46849714E-08
    -3.44106786E-08    -1.60983947E-08     2.70045294E-09     6.38571316E-10
    -1.64708894E-08    -3.95952462E-10     3.30552310E-09    -1.11435603E-06
    -2.78184060E-06     5.24349547E-07     4.26795940E-07     6.49244235E-08
    -1.93431072E-07     3.26513245E-06     2.04132721E-07    -1.87964417E-06
     2.87345281E-07     2.82382296E-08    -7.52054632E-07     5.71046086E-08
     1.67903962E-08     4.69075259E-08    -5.97631369E-09     7.92485240E-09
     9.53900740E-07    -1.54202274E-07    -6.70400036E-08     2.38700476E-08
     2.07735956E-08    -2.49785905E-09    -1.21826081E-08    -9.32681440E-10
     4.65773431E-10

                      Energy (a.u.) : -14.662454694826895
                       Error (a.u.) : 3.5648747133016274E-003
                    Variance (a.u.) : 6.3541658607686791E-002

 Writing parameters to correlation.out.3.

 Computing derivatives.
 Done. [total CPU time: 0s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 GP -7.60973711E-02    -5.77459058E-02    -4.44347061E-02     2.55996519E-02
     2.09762330E-02     3.26856920E-03    -6.55727297E-04    -2.02669924E-04
     1.76277991E-03    -9.91563609E-04 Ju  7.93976382E+00    -2.32068138E-04
     1.05477974E-04     6.48259283E-06    -3.35767327E-06    -7.34531620E-07
     1.09687579E-07     5.10479273E-08    -9.44733164E-09     1.00463824E-03
     2.32181044E-04    -1.19727005E-04     3.62802776E-05    -2.39398657E-06
    -4.72953266E-07     9.04907514E-08    -3.96687428E-09 JX  6.95721079E+00
    -2.58500700E-02    -1.50147126E-03    -1.32522921E-03     7.55097606E-05
     2.97763766E-05    -7.21918266E-07    -1.31586357E-07    -1.46954446E-08
 Jf  6.98078028E+00    -1.16693253E-05    -4.84043983E-06    -3.70006666E-07
     2.08546116E-07    -6.12241120E-07     1.61930934E-07     1.29075746E-07
     7.01044484E-08    -2.26317234E-07     6.44844736E-07    -1.38549182E-07
     4.73049240E-09    -2.54887585E-08     7.29306712E-09     4.40493478E-08
     8.98453311E-09    -1.10227202E-08    -4.33298904E-08     1.46849714E-08
    -3.44106786E-08    -1.60983947E-08     2.70045294E-09     6.38571316E-10
    -1.64708894E-08    -3.95952462E-10     3.30552310E-09    -1.11435603E-06
    -2.78184060E-06     5.24349547E-07     4.26795940E-07     6.49244235E-08
    -1.93431072E-07     3.26513245E-06     2.04132721E-07    -1.87964417E-06
     2.87345281E-07     2.82382296E-08    -7.52054632E-07     5.71046086E-08
     1.67903962E-08     4.69075259E-08    -5.97631369E-09     7.92485240E-09
     9.53900740E-07    -1.54202274E-07    -6.70400036E-08     2.38700476E-08
     2.07735956E-08    -2.49785905E-09    -1.21826081E-08    -9.32681440E-10
     4.65773431E-10

                      Energy (a.u.) : -14.662454694826895
                       Error (a.u.) : 3.5648747133016274E-003
                    Variance (a.u.) : 6.3541658607686791E-002

 Writing parameters to correlation.out.3.

 Criterion for convergence satisfied.


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

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


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  1.8291E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  51.7985
 Acceptance ratio <levels 1-2>     (%)  =  50.7620
 Diffusion constant           (Bohr^2)  = 2.3190E-01
 Correlation time              (steps)  = 1.3257E+00 +- 8.4188E-02
 Efficiency               (au^-2 s^-1)  = 1.7082E+05
 No. of VMC steps per MPI process       = 1250

  Block average energies (au)

  Total energy                       (au) =         -14.659650784927
  Standard error                        +/-           0.003590418039

  Kinetic energy KEI (used in Total) (au) =          15.684238057380
  Standard error                        +/-           0.298548181430

  Kinetic energy TI                  (au) =          15.202691567192
  Standard error                        +/-           0.153079379397

  Kinetic energy FISQ                (au) =          14.721145077003
  Standard error                        +/-           0.084291123922

  Potential energy                   (au) =         -30.343888842307
  Standard error                        +/-           0.298099552380

  e-e interaction                    (au) =           4.432543725266
  Standard error                        +/-           0.030513587974

  e-n interaction                    (au) =         -34.776432567572
  Standard error                        +/-           0.305370292816

  Variance of local energy           (au) =           0.064940135857
  Standard error                        +/-           0.003599009032

  Maximum distance from origin       (au) =           8.759076961016


 Time taken in block    : : :        0.3400 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.659650784927 +/- 0.003590418039      No correction
 -14.659650784927 +/- 0.004133952617      Correlation time method
 -14.659650784927 +/- 0.004216619363      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -14.659650784927 +/-       0.004216619363
    stderr:      0.004216619363 +/-       0.000483282140
    errfac:      1.174409029282 +/-       0.134603306628
    N_corr:      1.379236568058 +/-       0.316158677350
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   3.590418E-03   7.183710E-05
            2   3.894278E-03   1.102350E-04
            4   4.027686E-03   1.613658E-04
            8   3.991494E-03   2.265190E-04
           16   4.183612E-03   3.368517E-04
           32   4.216619E-03   4.832821E-04  *** BEST ***
           64   4.112829E-03   6.755746E-04
          128   5.050081E-03   1.206124E-03
          256   2.308622E-03   8.284470E-04
          512   2.310337E-03   1.360715E-03
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 0.064940135857

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


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

 =========================================
 PERFORMING OPTIMIZATION CALCULATION No. 4
 =========================================

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

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

 There are 89 optimizable parameters.
 Will optimize all of them.

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 4
 Number of configurations per MPI process              : 1250
 Total number of configurations                        : 5000

 Stored VMC result suggests minimum energy of -15.678795920189646 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                89
 No. of configurations (C)      :              5000
 ---------------------------------------------------
 Configuration storage          :           117 KiB
 Vectors of size C              :          97.6 KiB
 Matrices of size P^2           :           379 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:           594 KiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 GP -7.60973711E-02    -5.77459058E-02    -4.44347061E-02     2.55996519E-02
     2.09762330E-02     3.26856920E-03    -6.55727297E-04    -2.02669924E-04
     1.76277991E-03    -9.91563609E-04 Ju  7.9397638E+00*    -2.32068138E-04
     1.05477974E-04     6.48259283E-06    -3.35767327E-06    -7.34531620E-07
     1.09687579E-07     5.10479273E-08    -9.44733164E-09     1.00463824E-03
     2.32181044E-04    -1.19727005E-04     3.62802776E-05    -2.39398657E-06
    -4.72953266E-07     9.04907514E-08    -3.96687428E-09 JX  6.9572108E+00*
    -2.58500700E-02    -1.50147126E-03    -1.32522921E-03     7.55097606E-05
     2.97763766E-05    -7.21918266E-07    -1.31586357E-07    -1.46954446E-08
 Jf  6.9807803E+00*    -1.16693253E-05    -4.84043983E-06    -3.70006666E-07
     2.08546116E-07    -6.12241120E-07     1.61930934E-07     1.29075746E-07
     7.01044484E-08    -2.26317234E-07     6.44844736E-07    -1.38549182E-07
     4.73049240E-09    -2.54887585E-08     7.29306712E-09     4.40493478E-08
     8.98453311E-09    -1.10227202E-08    -4.33298904E-08     1.46849714E-08
    -3.44106786E-08    -1.60983947E-08     2.70045294E-09     6.38571316E-10
    -1.64708894E-08    -3.95952462E-10     3.30552310E-09    -1.11435603E-06
    -2.78184060E-06     5.24349547E-07     4.26795940E-07     6.49244235E-08
    -1.93431072E-07     3.26513245E-06     2.04132721E-07    -1.87964417E-06
     2.87345281E-07     2.82382296E-08    -7.52054632E-07     5.71046086E-08
     1.67903962E-08     4.69075259E-08    -5.97631369E-09     7.92485240E-09
     9.53900740E-07    -1.54202274E-07    -6.70400036E-08     2.38700476E-08
     2.07735956E-08    -2.49785905E-09    -1.21826081E-08    -9.32681440E-10
     4.65773431E-10
    [*] : shallow parameters

                      Energy (a.u.) : -14.659650784926599
                       Error (a.u.) : 3.6032221807889100E-003
                    Variance (a.u.) : 6.4916050420645938E-002

 Computing derivatives.
 Done. [total CPU time: 0s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 GP -8.17874306E-02    -5.81985059E-02    -4.84361044E-02     3.12807182E-02
     2.64329020E-02     2.24317210E-03    -1.02413117E-03     1.11469203E-04
     7.11239751E-04     2.29884970E-03 Ju  8.29792371E+00    -8.78208395E-05
     1.09304679E-04    -1.43580325E-04     5.24635140E-05    -5.28089234E-06
     1.96708939E-08     6.27639824E-08    -1.01814725E-08     1.13320604E-03
     3.30027225E-04    -2.92936515E-04     1.32457061E-04    -2.71469444E-05
     1.86885635E-06     1.39122122E-07    -2.05347783E-08 JX  7.02025203E+00
    -2.20922980E-02    -8.91316139E-04    -1.91806313E-03     2.22952257E-04
     4.01680419E-05    -8.59267721E-06     8.70093208E-07    -6.21458119E-08
 Jf  6.98309436E+00    -1.04080527E-05    -4.45670626E-06    -8.61606908E-07
     1.89188903E-06    -1.64705784E-06     5.76435698E-07    -3.73213944E-07
    -9.55692148E-08    -1.13062983E-06     7.50027156E-07    -4.02222950E-07
    -1.91146128E-07    -5.40077835E-07     6.96531198E-08     3.63531651E-07
     4.87949793E-08    -8.11973927E-08     2.47545233E-07     9.89356919E-08
    -7.39440891E-08     6.77106259E-09     5.78338361E-08    -9.22939820E-09
    -4.41185326E-08    -6.33579247E-09     1.21422950E-08    -5.73655269E-07
    -6.17636028E-06     1.95064970E-06     5.08983026E-06    -1.12477428E-06
     8.27598696E-08     7.63027715E-06     4.27068620E-07    -1.93300222E-06
    -1.30851483E-07     9.31036189E-07    -1.60370754E-06     2.81375969E-07
     4.75566888E-09    -1.38950761E-07     5.61374399E-08    -9.64461188E-09
     1.56440380E-06    -7.58995825E-07     6.36167771E-08     5.26169826E-07
    -7.40860013E-08     2.79626459E-09    -8.71287095E-09    -3.10906758E-09
     1.49921419E-09

                      Energy (a.u.) : -14.662973305853956
                       Error (a.u.) : 3.0904669810977044E-003
                    Variance (a.u.) : 4.7754930806275790E-002

 Writing parameters to correlation.out.4.

 Computing derivatives.
 Done. [total CPU time: 0s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 GP -8.19351960E-02    -5.88973482E-02    -4.91549186E-02     3.22029439E-02
     2.78155828E-02     9.43299246E-04    -1.30500693E-03    -8.61558156E-04
     1.92307018E-03     1.59608308E-03 Ju  8.28858572E+00    -9.21447007E-05
     1.12182445E-04    -1.43252560E-04     5.24946588E-05    -5.27781884E-06
     2.02929195E-08     6.29668544E-08    -1.01216799E-08     1.13041818E-03
     3.29779327E-04    -2.92776731E-04     1.32499977E-04    -2.71374098E-05
     1.87088050E-06     1.39532121E-07    -2.04556694E-08 JX  7.02105078E+00
    -2.21051853E-02    -8.89886919E-04    -1.91702424E-03     2.23181313E-04
     4.02207917E-05    -8.57875658E-06     8.73935542E-07    -6.11241967E-08
 Jf  6.98265658E+00    -1.04043236E-05    -4.45799003E-06    -8.62337797E-07
     1.90171211E-06    -1.64557534E-06     5.76362080E-07    -3.75612137E-07
    -9.55757778E-08    -1.15064065E-06     7.49369476E-07    -4.02396628E-07
    -1.91829936E-07    -5.39990839E-07     6.96561792E-08     3.64035675E-07
     4.88170655E-08    -8.13888636E-08     2.49624665E-07     9.88538720E-08
    -7.11425353E-08     6.88729031E-09     5.78408806E-08    -9.22676701E-09
    -4.40290226E-08    -6.34329456E-09     1.20840952E-08    -5.71134294E-07
    -6.17548686E-06     1.95031212E-06     5.08728586E-06    -1.12533219E-06
     8.24300744E-08     7.63152309E-06     4.27335919E-07    -1.93101597E-06
    -1.30645767E-07     9.30730969E-07    -1.60409260E-06     2.81204267E-07
     4.73099990E-09    -1.39093653E-07     5.61178561E-08    -9.65488171E-09
     1.56395909E-06    -7.59155483E-07     6.33939746E-08     5.25992915E-07
    -7.41067503E-08     2.79125634E-09    -8.73557274E-09    -3.11212861E-09
     1.49765974E-09

                      Energy (a.u.) : -14.663447285687708
                       Error (a.u.) : 3.0589208483115375E-003
                    Variance (a.u.) : 4.6784983781174884E-002

 Writing parameters to correlation.out.4.

 Computing derivatives.
 Done. [total CPU time: 0s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 GP -8.19501947E-02    -5.91531737E-02    -4.93068875E-02     3.24911501E-02
     2.81891038E-02     7.48865683E-04    -1.08685275E-03    -8.02544923E-04
     2.01618380E-03     1.77688192E-03 Ju  8.28400911E+00    -9.38975496E-05
     1.13379908E-04    -1.43153590E-04     5.24964080E-05    -5.27867329E-06
     2.02945037E-08     6.30485166E-08    -1.00879684E-08     1.12939877E-03
     3.29497004E-04    -2.92760917E-04     1.32508547E-04    -2.71348684E-05
     1.87154300E-06     1.39687039E-07    -2.04225241E-08 JX  7.02157135E+00
    -2.21099100E-02    -8.89918364E-04    -1.91694006E-03     2.23182547E-04
     4.02227148E-05    -8.57632447E-06     8.75159622E-07    -6.06923774E-08
 Jf  6.98245702E+00    -1.04029625E-05    -4.45803799E-06    -8.62392194E-07
     1.90558511E-06    -1.64493086E-06     5.76036323E-07    -3.76089326E-07
    -9.58410853E-08    -1.16276919E-06     7.49210962E-07    -4.02246737E-07
    -1.91876423E-07    -5.39839894E-07     6.96734056E-08     3.64276091E-07
     4.88240945E-08    -8.15210549E-08     2.50232007E-07     9.89361135E-08
    -6.97472908E-08     7.05500372E-09     5.78591933E-08    -9.22265216E-09
    -4.39864717E-08    -6.34945650E-09     1.20450911E-08    -5.70159760E-07
    -6.17492738E-06     1.95036575E-06     5.08635744E-06    -1.12540072E-06
     8.24355252E-08     7.63236437E-06     4.27304388E-07    -1.92932575E-06
    -1.30404879E-07     9.30704021E-07    -1.60408799E-06     2.81182016E-07
     4.72849645E-09    -1.39116993E-07     5.61156747E-08    -9.65581635E-09
     1.56387857E-06    -7.59168506E-07     6.33363711E-08     5.25966681E-07
    -7.41097023E-08     2.79030104E-09    -8.73971534E-09    -3.11266471E-09
     1.49739136E-09

                      Energy (a.u.) : -14.663617012910857
                       Error (a.u.) : 3.0537067877989018E-003
                    Variance (a.u.) : 4.6625625729245446E-002

 Writing parameters to correlation.out.4.

 Computing derivatives.
 Done. [total CPU time: 0s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 GP -8.19628126E-02    -5.92179917E-02    -4.93548628E-02     3.25544529E-02
     2.82745161E-02     6.98971090E-04    -1.04704286E-03    -7.93989617E-04
     2.04321648E-03     1.81963092E-03 Ju  8.28316527E+00    -9.42097771E-05
     1.13589788E-04    -1.43137511E-04     5.24963492E-05    -5.27888506E-06
     2.02902010E-08     6.30639914E-08    -1.00814424E-08     1.12922066E-03
     3.29446301E-04    -2.92759228E-04     1.32509773E-04    -2.71344717E-05
     1.87165255E-06     1.39713600E-07    -2.04167014E-08 JX  7.02166948E+00
    -2.21107362E-02    -8.89927084E-04    -1.91693557E-03     2.23179475E-04
     4.02223146E-05    -8.57602294E-06     8.75360968E-07    -6.06160274E-08
 Jf  6.98242128E+00    -1.04027250E-05    -4.45804086E-06    -8.62394042E-07
     1.90619665E-06    -1.64482950E-06     5.75954019E-07    -3.76163703E-07
    -9.58976415E-08    -1.16501194E-06     7.49179060E-07    -4.02214598E-07
    -1.91877268E-07    -5.39809355E-07     6.96769471E-08     3.64316950E-07
     4.88248399E-08    -8.15465963E-08     2.50321340E-07     9.89536352E-08
    -6.95009301E-08     7.08862213E-09     5.78628965E-08    -9.22184171E-09
    -4.39793720E-08    -6.35074415E-09     1.20376071E-08    -5.69986615E-07
    -6.17482975E-06     1.95038017E-06     5.08619177E-06    -1.12540696E-06
     8.24420848E-08     7.63251395E-06     4.27292807E-07    -1.92900634E-06
    -1.30361019E-07     9.30701999E-07    -1.60408282E-06     2.81180135E-07
     4.72835458E-09    -1.39119567E-07     5.61155507E-08    -9.65583201E-09
     1.56386671E-06    -7.59169310E-07     6.33277787E-08     5.25964064E-07
    -7.41099967E-08     2.79018027E-09    -8.74020385E-09    -3.11272500E-09
     1.49736196E-09

                      Energy (a.u.) : -14.663633900586733
                       Error (a.u.) : 3.0540860546771900E-003
                    Variance (a.u.) : 4.6637208146868427E-002

 Writing parameters to correlation.out.4.

 Criterion for convergence satisfied.


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

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


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  1.9887E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  50.7450
 Acceptance ratio <levels 1-2>     (%)  =  49.5267
 Diffusion constant           (Bohr^2)  = 2.4422E-01
 Correlation time              (steps)  = 3.1111E+00 +- 3.1685E-01
 Efficiency               (au^-2 s^-1)  = 1.6726E+05
 No. of VMC steps per MPI process       = 1250

  Block average energies (au)

  Total energy                       (au) =         -14.661259203427
  Standard error                        +/-           0.003915691414

  Kinetic energy KEI (used in Total) (au) =          13.968305086771
  Standard error                        +/-           0.210840219408

  Kinetic energy TI                  (au) =          14.288184806416
  Standard error                        +/-           0.108427619910

  Kinetic energy FISQ                (au) =          14.608064526062
  Standard error                        +/-           0.047258898131

  Potential energy                   (au) =         -28.629564290198
  Standard error                        +/-           0.210859349886

  e-e interaction                    (au) =           4.371089029280
  Standard error                        +/-           0.023737224808

  e-n interaction                    (au) =         -33.000653319478
  Standard error                        +/-           0.223312979074

  Variance of local energy           (au) =           0.080071573635
  Standard error                        +/-           0.016710490866

  Maximum distance from origin       (au) =           8.735375453513


 Time taken in block    : : :        0.1200 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.661259203427 +/- 0.003915691414      No correction
 -14.661259203427 +/- 0.006906591827      Correlation time method
 -14.661259203427 +/- 0.006306335468      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -14.661259203427 +/-       0.006306335468
    stderr:      0.006306335468 +/-       0.000722792132
    errfac:      1.610529227169 +/-       0.184588634788
    N_corr:      2.593804391566 +/-       0.594570782658
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   3.915691E-03   7.834517E-05
            2   4.471629E-03   1.265781E-04
            4   5.064646E-03   2.029107E-04
            8   5.579176E-03   3.166207E-04
           16   5.731777E-03   4.615053E-04
           32   6.306335E-03   7.227921E-04  *** BEST ***
           64   6.244336E-03   1.025697E-03
          128   7.603418E-03   1.815944E-03
          256   8.402192E-03   3.015118E-03
          512   1.201685E-02   7.077540E-03
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 0.080071573635

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


 Total CASINO CPU time  : : :       14.5700 s
 Total CASINO real time : : :       14.5790 s


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2026/08/25 13:38:04.304

Job finished: Вт 25 авг 2026 13:38:04 +07
