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 13:38:51 +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 13:38:52.134

 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) :  slater
 ATOM_BASIS_TYPE (atom-centred orb basis) :  gaussian
 INTERACTION (interaction type)           :  coulomb
 TESTRUN (read input data,print and stop) :  F
 PERIODIC                                 :  F
 COMPLEX_WF (complex Slater wave fn.)     :  F
 NEIGHPRINT (neighbour analysis)          :  0
 USE_JASTROW (use Jastrow factor)         :  T
 BACKFLOW (use backflow corrections)      :  F
 DBARRC (DBAR recalculation period)       :  100000
 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)     :  3
 DTVMC (VMC time step)                    :  1.0000E-02
 OPT_DTVMC (VMC time-step optimization)   :  1
 VMC_NSTEP (num VMC steps)                :  30000
 VMC_NCONFIG_WRITE (num configs to write) :  30000
 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)           :  T
 OPT_ORBITALS (opt orbitals)              :  F
 OPT_BACKFLOW (opt backflow params)       :  F
 OPT_FIXNL (fix nonlocal energy)          :  F
 OPT_MAXITER (max num iterations)         :  10
 OPT_MAXEVAL (max num evaluations)        :  200
 VM_SMOOTH_LIMITS (smooth limiting)       :  T
 OPT_SMALL_BUFFERS (detcoeff buffer size) :  F
 VM_REWEIGHT (reweighting)                :  F
 VM_FILTER (filter outlying configs)      :  F
 VM_ECENTRE (central eloc)                :  default
 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.
 Multideterminant/excitation data is present in correlation.data.

 Reading multideterminant/excitation data from correlation.data.
 ===============================================================
 Title: multideterminant WFN generated from Orca output data
 Multiple determinants will be used.
 Number of determinants:  4
 Determinant ; Rel. ;   Coefficient ;     Label ; Optimizable
        1            9.5003749700E-01       1     Fixed
        2           -1.6308105069E-01       2     Free
        3    *       1.0000000000E+00       2     Free
        4    *       1.0000000000E+00       2     Free

 Excitation specifications (see manual):
 DET 2 1 PR 2 1 3 1
 DET 2 2 PR 2 1 3 1
 DET 3 1 PR 2 1 4 1
 DET 3 2 PR 2 1 4 1
 DET 4 1 PR 2 1 5 1
 DET 4 2 PR 2 1 5 1

 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
 ------------------------------------------------------------------
 Determinants :
  1: 2 x Spin-up electron
  2: 2 x Spin-down electron
 4 terms in multideterminant expansion.

 Det 1 spin 1           : ground state
 Det 1 spin 2           : ground state
 Det 1 coefficient      : 0.95003750
 Det 2 spin 1           : e promoted from band 2 kp 1 to band 3 kp 1
 Det 2 spin 2           : e promoted from band 2 kp 1 to band 3 kp 1
 Det 2 coefficient      : -0.16308105
 Det 3 spin 1           : e promoted from band 2 kp 1 to band 4 kp 1
 Det 3 spin 2           : e promoted from band 2 kp 1 to band 4 kp 1
 Det 3 coefficient      : -0.16308105
 Det 4 spin 1           : e promoted from band 2 kp 1 to band 5 kp 1
 Det 4 spin 2           : e promoted from band 2 kp 1 to band 5 kp 1
 Det 4 coefficient      : -0.16308105

 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.

 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) :  8.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  16
   (In addition to the cutoff length.)

 Chi term:
  Number of sets                    :  1
  SET 1:
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Number of atoms in set           :  1
   The atoms are:
    1
   Electron-nucleus cusp not imposed in Jastrow Chi term
   Expansion order (N_chi)          :  8
   Spin dependence                  :  0
   Cutoff             (optimizable) :  7.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  8
   (In addition to the cutoff length.)

 F term:
  Number of sets                    :  1
  SET 1:
   Number of atoms in set           :  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) :  7.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   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.

 Initial Jastrow set is empty.
 Will not use a Jastrow factor until needed.


 Setup complete.

 Time taken in setup    : : :        0.0200 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:  1.7694E-02
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio         (%)  =  50.2500
 Diffusion constant  (Bohr^2)  = 2.4965E-02
 Correlation time     (steps)  = 1.3667E+00 +- 3.4699E-02
 Efficiency      (au^-2 s^-1)  = 1.2314E+04
 No. of VMC steps per process  = 7500

  Block average energies (au)

  Total energy                       (au) =         -14.617868978838
  Standard error                        +/-           0.009083603531

  Kinetic energy KEI (used in Total) (au) =          14.808979622080
  Standard error                        +/-           0.121834081041

  Kinetic energy TI                  (au) =          14.708335887761
  Standard error                        +/-           0.063179615621

  Kinetic energy FISQ                (au) =          14.607692153443
  Standard error                        +/-           0.026713370364

  Potential energy                   (au) =         -29.426848600918
  Standard error                        +/-           0.122019431479

  e-e interaction                    (au) =           4.488168531495
  Standard error                        +/-           0.011800803679

  e-n interaction                    (au) =         -33.915017132413
  Standard error                        +/-           0.126051739978

  Variance of local energy           (au) =           2.475825530761
  Standard error                        +/-           0.118591523843

  Maximum distance from origin       (au) =          11.003767775287


 Time taken in block    : : :        0.7200 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.617868978838 +/- 0.009083603531      No correction
 -14.617868978838 +/- 0.010619333015      Correlation time method
 -14.617868978838 +/- 0.011058845991      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 2.475825530761

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


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

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

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

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 4
 Number of configurations per process                  : 7500
 Total number of configurations                        : 30000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             76
 Number of configurations       :           7500
 -----------------------------------------------
 Electron positions             :        703 KiB
 Other energy buffers           :       58.5 KiB
 Local energies                 :       17.6 MiB
 NL2SOL work array (real)       :       18.1 MiB
 NL2SOL work array (int)        :          544 B
 -----------------------------------------------
 Total memory required          :       36.5 MiB
 -----------------------------------------------

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

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

 Current parameters:
 Ju  0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
 JX  0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
 Jf  0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00

    Unreweighted variance of energy (a.u.)  :   8.219093E-01
           Unreweighted mean energy (a.u.)  :  -1.475848E+01

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

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

 Current parameters:
 Ju -3.06621654E-05     1.16562807E-04    -1.15669616E-04     7.76503823E-05
    -2.95014237E-05     7.60259742E-06    -1.06230648E-06     5.77597640E-08
     9.63586513E-04     3.37846100E-04    -5.26550086E-04     4.18776611E-04
    -1.78815484E-04     4.13293170E-05    -4.82625435E-06     2.24065146E-07
 JX -1.14976689E-02     5.81943193E-05    -5.97235948E-04    -7.13049927E-04
     4.98304259E-04    -1.39235808E-04     1.95113954E-05    -1.10194924E-06
 Jf -4.19879597E-06    -2.68726664E-06    -1.16324780E-07     2.75427461E-06
    -1.02040447E-06     3.83686501E-07     5.44029729E-07    -1.12876595E-06
    -5.69466889E-07     1.61175994E-07     6.38179550E-07     3.19514664E-07
    -1.15453788E-06    -7.74244367E-09     9.05089779E-07     6.18320471E-09
    -5.23804791E-08     4.17876736E-07    -2.50445464E-07    -7.94410445E-08
     3.60641387E-07     6.06434674E-08    -3.23898742E-09    -1.21637653E-07
     3.83199552E-09     7.53849274E-09    -1.07926915E-06    -7.93702912E-06
     3.60082844E-06     5.39543266E-06    -1.85842006E-06     3.26236468E-07
     8.55978574E-06     2.22161088E-06    -3.02222152E-06     3.50006784E-07
     2.19107126E-06    -1.72899869E-06    -8.61742366E-07     3.61546258E-07
    -4.60685978E-07     1.06303840E-07    -3.60340167E-08     2.81164470E-06
    -2.23256292E-06     3.22867567E-07     2.27866403E-06    -3.86969177E-07
    -1.92106849E-10     1.09623552E-07    -1.46133861E-08     4.47477422E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   8.219093E-01 ->   3.558216E-01
           Unreweighted mean energy (a.u.)  :  -1.475848E+01 ->  -1.487062E+01


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 3
 NL2SOL iteration     : 2

 Current parameters:
 Ju -8.52354442E-05     1.20186571E-04    -1.07487415E-04     7.53955384E-05
    -2.75124399E-05     6.85434162E-06    -9.58870313E-07     5.33608370E-08
     1.00388437E-03     3.29275677E-04    -5.15642150E-04     4.10459929E-04
    -1.76540148E-04     4.11245941E-05    -4.84172972E-06     2.26852979E-07
 JX -1.72376335E-02     6.74184360E-06    -8.57871772E-04    -5.33921650E-04
     3.58477773E-04    -9.70397206E-05     1.37018686E-05    -7.76987394E-07
 Jf -7.54048260E-06    -3.71347051E-06    -2.73734686E-07     3.19203490E-06
    -1.25898154E-06     3.99097684E-07     6.83256729E-07    -1.40846812E-06
    -4.20588042E-07     8.78887334E-08     7.72988815E-07     4.35422761E-07
    -1.28275951E-06    -2.11012878E-08     1.09090518E-06     2.38791262E-09
    -5.76612892E-08     4.44836650E-07    -2.83858638E-07    -9.11552477E-08
     4.08765427E-07     6.19206063E-08    -2.31040484E-09    -1.46729295E-07
     5.81858476E-09     7.99576006E-09    -1.15932823E-06    -7.86779844E-06
     3.59832745E-06     5.31964544E-06    -1.82634019E-06     3.18392491E-07
     8.44752464E-06     2.12570436E-06    -3.03159021E-06     3.28833358E-07
     2.19652776E-06    -1.67794929E-06    -9.06119019E-07     3.53778086E-07
    -3.81509888E-07     9.45993091E-08    -3.24132066E-08     2.78668805E-06
    -2.23283571E-06     3.30043514E-07     2.28046498E-06    -3.81738108E-07
    -1.42238532E-10     1.01200855E-07    -1.31624671E-08     4.02687242E-09

 Rejected step:
 Variance  :   3.558216E-01 ->   4.708271E-01
 Energy    :  -1.487062E+01 ->  -1.498942E+01

 Current parameters:
 Ju -6.81008805E-05     1.20252352E-04    -1.10797299E-04     7.74425128E-05
    -2.92835922E-05     7.56654723E-06    -1.08026594E-06     6.07591103E-08
     9.84307310E-04     3.33093159E-04    -5.22784837E-04     4.15577593E-04
    -1.78217035E-04     4.13872433E-05    -4.85602884E-06     2.26674546E-07
 JX -1.20959366E-02     8.92236362E-05    -5.31115946E-04    -6.97925144E-04
     4.72807054E-04    -1.35350103E-04     1.98992037E-05    -1.16975802E-06
 Jf -4.63173539E-06    -2.94270776E-06    -2.10524286E-07     3.28668117E-06
    -1.16895250E-06     4.04009489E-07     6.20506970E-07    -1.18184477E-06
    -5.06368128E-07     1.31877679E-07     6.33851410E-07     3.57957255E-07
    -1.13194726E-06    -1.11760588E-08     9.28763131E-07     1.50511711E-08
    -5.52122658E-08     4.27427817E-07    -2.53884044E-07    -7.56713814E-08
     3.67684779E-07     5.47768854E-08    -2.77842129E-09    -1.30198753E-07
     4.02733943E-09     7.66716713E-09    -1.18867457E-06    -7.92227626E-06
     3.64757864E-06     5.36698504E-06    -1.85849019E-06     3.24342200E-07
     8.49815691E-06     2.20206044E-06    -3.01578586E-06     3.45203252E-07
     2.18608503E-06    -1.74114501E-06    -8.58905591E-07     3.58691020E-07
    -4.43365435E-07     1.03566598E-07    -3.44551539E-08     2.76962659E-06
    -2.22129383E-06     3.28461808E-07     2.28254634E-06    -3.88651532E-07
     1.86964029E-11     1.09959152E-07    -1.46560834E-08     4.36991740E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   3.558216E-01 ->   2.591167E-01
           Unreweighted mean energy (a.u.)  :  -1.487062E+01 ->  -1.484577E+01


 Writing parameters to correlation.out.1.

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

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

 Current parameters:
 Ju -1.17719983E-04     1.28729890E-04    -1.15522508E-04     8.36445833E-05
    -3.20227106E-05     8.13392519E-06    -1.13505432E-06     6.26882646E-08
     9.52817728E-04     3.29059680E-04    -5.13089217E-04     4.10131995E-04
    -1.76796062E-04     4.12361112E-05    -4.85662042E-06     2.27496413E-07
 JX -1.43178943E-02     8.11040599E-05    -7.33159432E-04    -5.59747316E-04
     4.06063284E-04    -1.19817716E-04     1.81516843E-05    -1.09141697E-06
 Jf -5.87961491E-06    -3.34532240E-06    -3.22141195E-07     3.42143907E-06
    -1.29299580E-06     4.57810911E-07     7.55028207E-07    -1.30415560E-06
    -4.19508669E-07     1.57313776E-07     7.05768960E-07     3.85247571E-07
    -1.21979660E-06    -1.40918718E-08     1.03662792E-06     8.30918084E-09
    -6.16027718E-08     4.38937672E-07    -2.87402810E-07    -8.04132135E-08
     3.95934576E-07     5.81483687E-08    -2.72694260E-09    -1.40584808E-07
     4.91377376E-09     8.51891320E-09    -1.28886148E-06    -7.91005501E-06
     3.58392614E-06     5.28389563E-06    -1.80306474E-06     3.07456655E-07
     8.44632377E-06     2.12788299E-06    -3.01383955E-06     3.35356332E-07
     2.19992353E-06    -1.63386063E-06    -8.93971103E-07     3.51981403E-07
    -4.11127051E-07     9.96095298E-08    -3.29359282E-08     2.80343712E-06
    -2.24938144E-06     3.34041757E-07     2.26603289E-06    -3.78450790E-07
    -2.93463222E-10     1.03845278E-07    -1.39677350E-08     4.19711011E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   2.591167E-01 ->   2.539806E-01
           Unreweighted mean energy (a.u.)  :  -1.484577E+01 ->  -1.485294E+01


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 6
 NL2SOL iteration     : 4

 Current parameters:
 Ju -1.36471793E-04     1.32057012E-04    -1.15731907E-04     8.34042703E-05
    -3.20604576E-05     8.13301551E-06    -1.13479659E-06     6.28772394E-08
     9.51361465E-04     3.28008098E-04    -5.13418243E-04     4.10193461E-04
    -1.76795840E-04     4.12368166E-05    -4.85623683E-06     2.27462062E-07
 JX -1.40626873E-02     7.45399093E-05    -6.54790059E-04    -5.43231974E-04
     4.03736624E-04    -1.20449653E-04     1.81728738E-05    -1.07806302E-06
 Jf -5.50659532E-06    -3.43813734E-06    -3.83772161E-07     3.54617299E-06
    -1.30658980E-06     5.07834486E-07     8.25076909E-07    -1.27922046E-06
    -4.98883956E-07     1.70431355E-07     6.78278392E-07     3.31222076E-07
    -1.21466544E-06    -1.52862620E-08     1.03597142E-06     7.94588681E-09
    -6.15462085E-08     4.40050737E-07    -2.91358721E-07    -7.21894904E-08
     4.09376672E-07     5.78943998E-08    -2.79863520E-09    -1.42016104E-07
     4.88170329E-09     8.82881312E-09    -1.35731955E-06    -7.90449067E-06
     3.56465133E-06     5.29759479E-06    -1.80434695E-06     3.02065817E-07
     8.45381150E-06     2.12688648E-06    -3.01944637E-06     3.35730544E-07
     2.19678385E-06    -1.63557927E-06    -8.93907872E-07     3.52240048E-07
    -4.11054125E-07     9.99780617E-08    -3.32220596E-08     2.80587070E-06
    -2.24950459E-06     3.34442630E-07     2.26566082E-06    -3.78470263E-07
    -3.08954133E-10     1.03749947E-07    -1.39362358E-08     4.19997393E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   2.539806E-01 ->   9.466594E-02
           Unreweighted mean energy (a.u.)  :  -1.485294E+01 ->  -1.472837E+01


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 7
 NL2SOL iteration     : 5

 Current parameters:
 Ju -1.42424053E-04     1.31654161E-04    -1.17117596E-04     8.33275509E-05
    -3.20827706E-05     8.12666881E-06    -1.13468762E-06     6.31903950E-08
     9.58139328E-04     3.28582719E-04    -5.13508294E-04     4.10018174E-04
    -1.76823490E-04     4.12382088E-05    -4.85508170E-06     2.27306003E-07
 JX -1.39725442E-02     6.95703430E-05    -6.41793970E-04    -5.30857970E-04
     4.07379879E-04    -1.20865049E-04     1.79858166E-05    -1.07289913E-06
 Jf -5.18609946E-06    -3.42883943E-06    -4.17153191E-07     3.53023037E-06
    -1.29821101E-06     5.13641984E-07     8.77159391E-07    -1.25905357E-06
    -5.53190885E-07     1.97577445E-07     6.71035795E-07     2.86721737E-07
    -1.21605344E-06    -1.58338704E-08     1.03780896E-06     8.57782042E-09
    -6.10382394E-08     4.42507565E-07    -2.94000580E-07    -6.93159449E-08
     4.12900439E-07     5.79652385E-08    -2.67392589E-09    -1.42797094E-07
     4.73694439E-09     8.95632452E-09    -1.35496087E-06    -7.89476329E-06
     3.55377911E-06     5.28607132E-06    -1.80956546E-06     3.06734641E-07
     8.44427000E-06     2.13030448E-06    -3.02136433E-06     3.35312718E-07
     2.19893523E-06    -1.63490164E-06    -8.94187233E-07     3.52258583E-07
    -4.11015471E-07     1.00129506E-07    -3.35788027E-08     2.80585704E-06
    -2.24972231E-06     3.33918226E-07     2.26436137E-06    -3.78581347E-07
    -2.48738170E-10     1.03450914E-07    -1.38844810E-08     4.19789826E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   9.466594E-02 ->   4.524345E-02
           Unreweighted mean energy (a.u.)  :  -1.472837E+01 ->  -1.468038E+01


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 8
 NL2SOL iteration     : 6

 Current parameters:
 Ju -1.47707275E-04     1.29041965E-04    -1.19420779E-04     8.33014830E-05
    -3.20815658E-05     8.12837403E-06    -1.13269319E-06     6.29396478E-08
     9.65995493E-04     3.28780385E-04    -5.12583644E-04     4.09800985E-04
    -1.76866459E-04     4.12416944E-05    -4.85271135E-06     2.26923185E-07
 JX -1.38066187E-02     6.76477473E-05    -6.67742083E-04    -5.48533300E-04
     4.14367010E-04    -1.20839052E-04     1.76680604E-05    -1.04603563E-06
 Jf -4.96743932E-06    -3.32151935E-06    -4.48283577E-07     3.48249542E-06
    -1.29308458E-06     4.87993783E-07     8.45512749E-07    -1.23620428E-06
    -5.99914405E-07     2.19630550E-07     6.69198396E-07     2.66831733E-07
    -1.21925717E-06    -1.64635046E-08     1.03431056E-06     9.65028133E-09
    -6.11200429E-08     4.42764816E-07    -2.95740415E-07    -6.92641804E-08
     4.19389999E-07     5.84168091E-08    -2.48910834E-09    -1.43580095E-07
     4.72711774E-09     8.86759044E-09    -1.35511475E-06    -7.89267831E-06
     3.55454804E-06     5.25721493E-06    -1.81837677E-06     3.16291215E-07
     8.42453917E-06     2.13392998E-06    -3.01790169E-06     3.27097942E-07
     2.20281594E-06    -1.63019997E-06    -8.91797115E-07     3.52026216E-07
    -4.09790204E-07     1.00200479E-07    -3.38494840E-08     2.80598101E-06
    -2.25000937E-06     3.33619389E-07     2.26395260E-06    -3.78854947E-07
    -2.05627539E-10     1.02858860E-07    -1.38545266E-08     4.22361055E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   4.524345E-02 ->   4.319890E-02
           Unreweighted mean energy (a.u.)  :  -1.468038E+01 ->  -1.467711E+01


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 9
 NL2SOL iteration     : 7

 Current parameters:
 Ju -1.52185996E-04     1.25238938E-04    -1.20057496E-04     8.31468852E-05
    -3.21545538E-05     8.13711240E-06    -1.12596733E-06     6.20461174E-08
     9.60122844E-04     3.27016812E-04    -5.11803702E-04     4.09786917E-04
    -1.76918964E-04     4.12418625E-05    -4.84957182E-06     2.26527262E-07
 JX -1.36450797E-02     7.07244685E-05    -6.79434947E-04    -5.74391267E-04
     4.21908367E-04    -1.20789964E-04     1.73237121E-05    -1.00479341E-06
 Jf -4.85728596E-06    -3.21528377E-06    -4.80572274E-07     3.43213657E-06
    -1.28777438E-06     4.74085533E-07     7.86964496E-07    -1.21771005E-06
    -6.26242659E-07     2.22766981E-07     6.68356277E-07     2.61422054E-07
    -1.22323032E-06    -1.67618964E-08     1.02661510E-06     1.10647508E-08
    -6.11949620E-08     4.40259229E-07    -2.95940224E-07    -6.90971604E-08
     4.25538747E-07     5.90237237E-08    -2.40344586E-09    -1.44203302E-07
     4.78307122E-09     8.71703716E-09    -1.36416079E-06    -7.90031612E-06
     3.55480937E-06     5.26088424E-06    -1.82379711E-06     3.17493165E-07
     8.42686295E-06     2.13550350E-06    -3.02115530E-06     3.23950005E-07
     2.20154480E-06    -1.62915586E-06    -8.89465812E-07     3.51878412E-07
    -4.08991590E-07     1.00365497E-07    -3.39512478E-08     2.81072451E-06
    -2.25028507E-06     3.33319079E-07     2.26436282E-06    -3.79047469E-07
    -1.69584294E-10     1.02442757E-07    -1.38444411E-08     4.23882728E-09

 Rejected step:
 Variance  :   4.319890E-02 ->   4.531301E-02
 Energy    :  -1.467711E+01 ->  -1.467872E+01

 Current parameters:
 Ju -1.49774992E-04     1.29025428E-04    -1.19667482E-04     8.32791403E-05
    -3.20950741E-05     8.12782367E-06    -1.13188517E-06     6.28798096E-08
     9.69133114E-04     3.28594317E-04    -5.12292613E-04     4.09762313E-04
    -1.76876495E-04     4.12425399E-05    -4.85206232E-06     2.26827412E-07
 JX -1.37281428E-02     6.69573577E-05    -6.56338288E-04    -5.52998382E-04
     4.16021736E-04    -1.20851624E-04     1.75837017E-05    -1.03645325E-06
 Jf -4.84917599E-06    -3.31719804E-06    -4.67088628E-07     3.48737531E-06
    -1.28986542E-06     4.90160377E-07     8.37086082E-07    -1.22657735E-06
    -6.19066843E-07     2.27918583E-07     6.65150160E-07     2.54878770E-07
    -1.21933406E-06    -1.67986637E-08     1.03319476E-06     1.00619203E-08
    -6.07812552E-08     4.42626277E-07    -2.96713746E-07    -6.86254437E-08
     4.23333170E-07     5.84977050E-08    -2.45298482E-09    -1.44127358E-07
     4.69631827E-09     8.88100999E-09    -1.37365668E-06    -7.88907654E-06
     3.54746386E-06     5.25828615E-06    -1.82186156E-06     3.14933641E-07
     8.42499399E-06     2.13476267E-06    -3.01887907E-06     3.25567651E-07
     2.20275252E-06    -1.63149951E-06    -8.90606878E-07     3.51948784E-07
    -4.09115100E-07     1.00232433E-07    -3.39501448E-08     2.80703581E-06
    -2.25041293E-06     3.33740768E-07     2.26420257E-06    -3.78942743E-07
    -2.00700864E-10     1.02735993E-07    -1.38469305E-08     4.23111365E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   4.319890E-02 ->   3.498805E-02
           Unreweighted mean energy (a.u.)  :  -1.467711E+01 ->  -1.467052E+01


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 11
 NL2SOL iteration     : 8

 Current parameters:
 Ju -1.50898421E-04     1.27985921E-04    -1.19967022E-04     8.32483510E-05
    -3.21074579E-05     8.12868632E-06    -1.13080150E-06     6.27602203E-08
     9.71057857E-04     3.28449042E-04    -5.12093897E-04     4.09723363E-04
    -1.76888406E-04     4.12430473E-05    -4.85139865E-06     2.26733458E-07
 JX -1.36585984E-02     6.70106486E-05    -6.53197609E-04    -5.58690291E-04
     4.17798028E-04    -1.20833006E-04     1.74978119E-05    -1.02745808E-06
 Jf -4.77608927E-06    -3.29642445E-06    -4.82185114E-07     3.48170203E-06
    -1.28888033E-06     4.87140564E-07     8.33889329E-07    -1.21916318E-06
    -6.32813173E-07     2.34560930E-07     6.62798154E-07     2.47250832E-07
    -1.21982114E-06    -1.70290166E-08     1.03167017E-06     1.04838781E-08
    -6.07157511E-08     4.42432651E-07    -2.97302687E-07    -6.81795662E-08
     4.26296388E-07     5.86045758E-08    -2.41189823E-09    -1.44558236E-07
     4.69936268E-09     8.85618474E-09    -1.38217147E-06    -7.89090863E-06
     3.54644628E-06     5.25452812E-06    -1.82355514E-06     3.16600864E-07
     8.42313134E-06     2.13525798E-06    -3.01906368E-06     3.23417731E-07
     2.20293831E-06    -1.63024730E-06    -8.89949140E-07     3.51902787E-07
    -4.08867916E-07     1.00288208E-07    -3.40293488E-08     2.80778440E-06
    -2.25045998E-06     3.33747757E-07     2.26409321E-06    -3.79031050E-07
    -1.89202555E-10     1.02556847E-07    -1.38378366E-08     4.23953728E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   3.498805E-02 ->   3.318764E-02
           Unreweighted mean energy (a.u.)  :  -1.467052E+01 ->  -1.466895E+01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 12
 NL2SOL iteration     : 9

 Current parameters:
 Ju -1.52913386E-04     1.24278478E-04    -1.20334124E-04     8.30726260E-05
    -3.21782382E-05     8.13891236E-06    -1.12418234E-06     6.18479744E-08
     9.61153575E-04     3.26585701E-04    -5.11528237E-04     4.09754280E-04
    -1.76939639E-04     4.12425967E-05    -4.84846494E-06     2.26380715E-07
 JX -1.35388484E-02     7.13219695E-05    -6.70049864E-04    -5.81149374E-04
     4.24188955E-04    -1.20751027E-04     1.72048178E-05    -9.92384894E-07
 Jf -4.75781359E-06    -3.19727334E-06    -5.06036687E-07     3.43448963E-06
    -1.28759202E-06     4.72454795E-07     7.86285770E-07    -1.20737810E-06
    -6.45181766E-07     2.31313607E-07     6.64383244E-07     2.49041972E-07
    -1.22353841E-06    -1.70809536E-08     1.02463870E-06     1.17952609E-08
    -6.11017806E-08     4.39808965E-07    -2.96980586E-07    -6.80948446E-08
     4.29757502E-07     5.91182490E-08    -2.35745461E-09    -1.44944637E-07
     4.78983975E-09     8.70017057E-09    -1.37056526E-06    -7.90228249E-06
     3.55334143E-06     5.26020660E-06    -1.82598423E-06     3.18844037E-07
     8.42671067E-06     2.13607990E-06    -3.02238742E-06     3.21865604E-07
     2.20123376E-06    -1.62816377E-06    -8.88804329E-07     3.51868601E-07
    -4.08720620E-07     1.00543632E-07    -3.40754130E-08     2.81233828E-06
    -2.25034127E-06     3.33258291E-07     2.26432682E-06    -3.79139646E-07
    -1.58155252E-10     1.02162720E-07    -1.38337046E-08     4.25018326E-09

 Rejected step:
 Variance  :   3.318764E-02 ->   3.858204E-02
 Energy    :  -1.466895E+01 ->  -1.467298E+01

 Current parameters:
 Ju -1.51168540E-04     1.27744845E-04    -1.20021690E-04     8.32295989E-05
    -3.21158768E-05     8.12890699E-06    -1.13026890E-06     6.27052180E-08
     9.72686673E-04     3.28348945E-04    -5.11995917E-04     4.09706993E-04
    -1.76894048E-04     4.12433291E-05    -4.85107619E-06     2.26689759E-07
 JX -1.36256042E-02     6.70879793E-05    -6.46387568E-04    -5.60263499E-04
     4.18535196E-04    -1.20845159E-04     1.74587084E-05    -1.02288686E-06
 Jf -4.72811728E-06    -3.29691474E-06    -4.91372336E-07     3.48412320E-06
    -1.28753199E-06     4.88913228E-07     8.31779630E-07    -1.21505520E-06
    -6.39817806E-07     2.38324319E-07     6.60960916E-07     2.41747647E-07
    -1.21978925E-06    -1.71575504E-08     1.03120610E-06     1.06983190E-08
    -6.05587758E-08     4.42389427E-07    -2.97747109E-07    -6.78848564E-08
     4.28008403E-07     5.86426250E-08    -2.39596315E-09    -1.44819714E-07
     4.68568428E-09     8.86181967E-09    -1.39019130E-06    -7.89098076E-06
     3.54323024E-06     5.25483210E-06    -1.82479975E-06     3.15945056E-07
     8.42362111E-06     2.13556616E-06    -3.01980880E-06     3.22771132E-07
     2.20270968E-06    -1.63065881E-06    -8.89547237E-07     3.51882570E-07
    -4.08668545E-07     1.00312553E-07    -3.40740522E-08     2.80834882E-06
    -2.25059425E-06     3.33768887E-07     2.26415464E-06    -3.79065552E-07
    -1.85434246E-10     1.02493356E-07    -1.38346196E-08     4.24297895E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   3.318764E-02 ->   3.124215E-02
           Unreweighted mean energy (a.u.)  :  -1.466895E+01 ->  -1.466744E+01


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 14
 NL2SOL iteration     : 10

 Current parameters:
 Ju -1.51365838E-04     1.26960824E-04    -1.20177247E-04     8.32015331E-05
    -3.21244066E-05     8.13024650E-06    -1.12941086E-06     6.25939251E-08
     9.73100879E-04     3.28198570E-04    -5.11885966E-04     4.09692786E-04
    -1.76901413E-04     4.12435247E-05    -4.85065761E-06     2.26632938E-07
 JX -1.35809807E-02     6.75378823E-05    -6.45372125E-04    -5.64328722E-04
     4.19574508E-04    -1.20824082E-04     1.74081394E-05    -1.01690789E-06
 Jf -4.69656726E-06    -3.28138973E-06    -5.00363896E-07     3.47995197E-06
    -1.28780502E-06     4.85947295E-07     8.30333987E-07    -1.21092153E-06
    -6.46666749E-07     2.41702621E-07     6.59812432E-07     2.38459179E-07
    -1.22007350E-06    -1.72673644E-08     1.03007103E-06     1.09697232E-08
    -6.06070859E-08     4.42150670E-07    -2.98032220E-07    -6.76539408E-08
     4.29704469E-07     5.87116515E-08    -2.37293414E-09    -1.45087416E-07
     4.69850173E-09     8.84001869E-09    -1.39448333E-06    -7.89391220E-06
     3.54454218E-06     5.25197596E-06    -1.82533408E-06     3.17570638E-07
     8.42227799E-06     2.13568002E-06    -3.01986208E-06     3.21284363E-07
     2.20276755E-06    -1.62923303E-06    -8.89261493E-07     3.51867354E-07
    -4.08605696E-07     1.00361330E-07    -3.41092190E-08     2.80887530E-06
    -2.25051417E-06     3.33767250E-07     2.26404155E-06    -3.79114658E-07
    -1.79691873E-10     1.02377468E-07    -1.38303191E-08     4.24847698E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   3.124215E-02 ->   3.117883E-02
           Unreweighted mean energy (a.u.)  :  -1.466744E+01 ->  -1.466737E+01


 Writing parameters to correlation.out.1.

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

 NL2SOL return code : 10
 Exceeded OPT_MAXITER iterations.

 Optimization halted: minimum not reached within target accuracy.

 Iterations           : 10
 Function evaluations : 25
 Variance reduced to  : 0.31178832E-01

 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 (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  1.7156E-02
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  50.9903
 Acceptance ratio <levels 1-2>     (%)  =  49.7193
 Diffusion constant           (Bohr^2)  = 2.3916E-02
 Correlation time              (steps)  = 1.6357E+00 +- 4.3515E-02
 Efficiency               (au^-2 s^-1)  = 8.8162E+05
 No. of VMC steps per MPI process       = 7500

  Block average energies (au)

  Total energy                       (au) =         -14.666877123195
  Standard error                        +/-           0.000961528271

  Kinetic energy KEI (used in Total) (au) =          14.569447409307
  Standard error                        +/-           0.129566593320

  Kinetic energy TI                  (au) =          14.576981524705
  Standard error                        +/-           0.065187357086

  Kinetic energy FISQ                (au) =          14.584515640104
  Standard error                        +/-           0.015712661608

  Potential energy                   (au) =         -29.236324532502
  Standard error                        +/-           0.129490315759

  e-e interaction                    (au) =           4.349334784476
  Standard error                        +/-           0.010867865435

  e-n interaction                    (au) =         -33.585659316978
  Standard error                        +/-           0.132938179286

  Variance of local energy           (au) =           0.027738631089
  Standard error                        +/-           0.000676282815

  Maximum distance from origin       (au) =           8.521407493340


 Time taken in block    : : :        0.7500 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.666877123195 +/- 0.000961528271      No correction
 -14.666877123195 +/- 0.001229724109      Correlation time method
 -14.666877123195 +/- 0.001423276469      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.027738631089

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


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

 =========================================
 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 80 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              : 7500
 Total number of configurations                        : 30000

 Stored VMC result suggests minimum energy of -15.333055260321673 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                80
 No. of configurations (C)      :             30000
 ---------------------------------------------------
 Configuration storage          :           703 KiB
 Vectors of size C              :           585 KiB
 Matrices of size P^2           :           307 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          1.55 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 DC -1.63081051E-01 Ju  8.0000000E+00*    -1.51365838E-04     1.26960824E-04
    -1.20177247E-04     8.32015331E-05    -3.21244066E-05     8.13024650E-06
    -1.12941086E-06     6.25939251E-08     9.73100879E-04     3.28198570E-04
    -5.11885966E-04     4.09692786E-04    -1.76901413E-04     4.12435247E-05
    -4.85065761E-06     2.26632938E-07 JX  7.0000000E+00*    -1.35809807E-02
     6.75378823E-05    -6.45372125E-04    -5.64328722E-04     4.19574508E-04
    -1.20824082E-04     1.74081394E-05    -1.01690789E-06 Jf  7.0000000E+00*
    -4.69656726E-06    -3.28138973E-06    -5.00363896E-07     3.47995197E-06
    -1.28780502E-06     4.85947295E-07     8.30333987E-07    -1.21092153E-06
    -6.46666749E-07     2.41702621E-07     6.59812432E-07     2.38459179E-07
    -1.22007350E-06    -1.72673644E-08     1.03007103E-06     1.09697232E-08
    -6.06070859E-08     4.42150670E-07    -2.98032220E-07    -6.76539408E-08
     4.29704469E-07     5.87116515E-08    -2.37293414E-09    -1.45087416E-07
     4.69850173E-09     8.84001869E-09    -1.39448333E-06    -7.89391220E-06
     3.54454218E-06     5.25197596E-06    -1.82533408E-06     3.17570638E-07
     8.42227799E-06     2.13568002E-06    -3.01986208E-06     3.21284363E-07
     2.20276755E-06    -1.62923303E-06    -8.89261493E-07     3.51867354E-07
    -4.08605696E-07     1.00361330E-07    -3.41092190E-08     2.80887530E-06
    -2.25051417E-06     3.33767250E-07     2.26404155E-06    -3.79114658E-07
    -1.79691873E-10     1.02377468E-07    -1.38303191E-08     4.24847698E-09
    [*] : shallow parameters

                      Energy (a.u.) : -14.666877123195162
                       Error (a.u.) : 9.6154531699558664E-004
                    Variance (a.u.) : 2.7737081899084300E-002

 Computing derivatives.
 Done. [total CPU time: 1s]

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

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 DC -1.62880544E-01 Ju  7.99509911E+00    -1.53141929E-04     1.28722976E-04
    -1.19880190E-04     8.32425902E-05    -3.21203217E-05     8.13027448E-06
    -1.12952998E-06     6.25544396E-08     9.72095307E-04     3.28573707E-04
    -5.11677453E-04     4.09730479E-04    -1.76895312E-04     4.12444862E-05
    -4.85051052E-06     2.26654496E-07 JX  6.99858949E+00    -1.35869004E-02
     7.20442568E-05    -6.43438980E-04    -5.63964609E-04     4.19628750E-04
    -1.20818335E-04     1.74081807E-05    -1.01710293E-06 Jf  7.00000118E+00
    -4.69476363E-06    -3.28582048E-06    -5.01744175E-07     3.48831440E-06
    -1.28634033E-06     4.87101659E-07     8.24791393E-07    -1.21046876E-06
    -6.41222645E-07     2.39667413E-07     6.58794634E-07     2.37114002E-07
    -1.22023202E-06    -1.72988925E-08     1.03037059E-06     1.10358429E-08
    -6.05846686E-08     4.43666021E-07    -2.98574180E-07    -6.74677776E-08
     4.29531532E-07     5.86821126E-08    -2.37617670E-09    -1.45028541E-07
     4.71290217E-09     8.84116321E-09    -1.39348197E-06    -7.89478550E-06
     3.54354350E-06     5.24792569E-06    -1.82639251E-06     3.16848028E-07
     8.42080004E-06     2.13569674E-06    -3.01882436E-06     3.20700518E-07
     2.20218127E-06    -1.63016460E-06    -8.89422297E-07     3.51844339E-07
    -4.08800983E-07     1.00335901E-07    -3.41223407E-08     2.80848230E-06
    -2.25083301E-06     3.33499617E-07     2.26387782E-06    -3.79135394E-07
    -1.82941882E-10     1.02350535E-07    -1.38335435E-08     4.24690850E-09

                      Energy (a.u.) : -14.667256746716021
                       Error (a.u.) : 9.6199821529824672E-004
                    Variance (a.u.) : 2.7763216987110356E-002

 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 1s]

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

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 DC -1.62880544E-01 Ju  7.99509911E+00    -1.53141929E-04     1.28722976E-04
    -1.19880190E-04     8.32425902E-05    -3.21203217E-05     8.13027448E-06
    -1.12952998E-06     6.25544396E-08     9.72095307E-04     3.28573707E-04
    -5.11677453E-04     4.09730479E-04    -1.76895312E-04     4.12444862E-05
    -4.85051052E-06     2.26654496E-07 JX  6.99858949E+00    -1.35869004E-02
     7.20442568E-05    -6.43438980E-04    -5.63964609E-04     4.19628750E-04
    -1.20818335E-04     1.74081807E-05    -1.01710293E-06 Jf  7.00000118E+00
    -4.69476363E-06    -3.28582048E-06    -5.01744175E-07     3.48831440E-06
    -1.28634033E-06     4.87101659E-07     8.24791393E-07    -1.21046876E-06
    -6.41222645E-07     2.39667413E-07     6.58794634E-07     2.37114002E-07
    -1.22023202E-06    -1.72988925E-08     1.03037059E-06     1.10358429E-08
    -6.05846686E-08     4.43666021E-07    -2.98574180E-07    -6.74677776E-08
     4.29531532E-07     5.86821126E-08    -2.37617670E-09    -1.45028541E-07
     4.71290217E-09     8.84116321E-09    -1.39348197E-06    -7.89478550E-06
     3.54354350E-06     5.24792569E-06    -1.82639251E-06     3.16848028E-07
     8.42080004E-06     2.13569674E-06    -3.01882436E-06     3.20700518E-07
     2.20218127E-06    -1.63016460E-06    -8.89422297E-07     3.51844339E-07
    -4.08800983E-07     1.00335901E-07    -3.41223407E-08     2.80848230E-06
    -2.25083301E-06     3.33499617E-07     2.26387782E-06    -3.79135394E-07
    -1.82941882E-10     1.02350535E-07    -1.38335435E-08     4.24690850E-09

                      Energy (a.u.) : -14.667256746716021
                       Error (a.u.) : 9.6199821529824672E-004
                    Variance (a.u.) : 2.7763216987110356E-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:  1.6378E-02
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  51.7713
 Acceptance ratio <levels 1-2>     (%)  =  50.4783
 Diffusion constant           (Bohr^2)  = 2.3286E-02
 Correlation time              (steps)  = 1.8627E+00 +- 6.2501E-02
 Efficiency               (au^-2 s^-1)  = 7.3418E+05
 No. of VMC steps per MPI process       = 7500

  Block average energies (au)

  Total energy                       (au) =         -14.669688482886
  Standard error                        +/-           0.001001975609

  Kinetic energy KEI (used in Total) (au) =          14.618069737926
  Standard error                        +/-           0.110365853656

  Kinetic energy TI                  (au) =          14.659290907059
  Standard error                        +/-           0.056189675821

  Kinetic energy FISQ                (au) =          14.700512076193
  Standard error                        +/-           0.023991059493

  Potential energy                   (au) =         -29.287758220812
  Standard error                        +/-           0.110249122979

  e-e interaction                    (au) =           4.365382693528
  Standard error                        +/-           0.010831792655

  e-n interaction                    (au) =         -33.653140914341
  Standard error                        +/-           0.114140359430

  Variance of local energy           (au) =           0.030050315786
  Standard error                        +/-           0.001094873638

  Maximum distance from origin       (au) =           9.251985160457


 Time taken in block    : : :        0.7300 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.669688482886 +/- 0.001001975609      No correction
 -14.669688482886 +/- 0.001367507688      Correlation time method
 -14.669688482886 +/- 0.001381649403      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.030050315786

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


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

 =========================================
 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 80 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              : 7500
 Total number of configurations                        : 30000

 Stored VMC result suggests minimum energy of -15.363063375659690 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                80
 No. of configurations (C)      :             30000
 ---------------------------------------------------
 Configuration storage          :           703 KiB
 Vectors of size C              :           585 KiB
 Matrices of size P^2           :           307 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          1.55 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 DC -1.62880544E-01 Ju  7.9950991E+00*    -1.53141929E-04     1.28722976E-04
    -1.19880190E-04     8.32425902E-05    -3.21203217E-05     8.13027448E-06
    -1.12952998E-06     6.25544396E-08     9.72095307E-04     3.28573707E-04
    -5.11677453E-04     4.09730479E-04    -1.76895312E-04     4.12444862E-05
    -4.85051052E-06     2.26654496E-07 JX  6.9985895E+00*    -1.35869004E-02
     7.20442568E-05    -6.43438980E-04    -5.63964609E-04     4.19628750E-04
    -1.20818335E-04     1.74081807E-05    -1.01710293E-06 Jf  7.0000012E+00*
    -4.69476363E-06    -3.28582048E-06    -5.01744175E-07     3.48831440E-06
    -1.28634033E-06     4.87101659E-07     8.24791393E-07    -1.21046876E-06
    -6.41222645E-07     2.39667413E-07     6.58794634E-07     2.37114002E-07
    -1.22023202E-06    -1.72988925E-08     1.03037059E-06     1.10358429E-08
    -6.05846686E-08     4.43666021E-07    -2.98574180E-07    -6.74677776E-08
     4.29531532E-07     5.86821126E-08    -2.37617670E-09    -1.45028541E-07
     4.71290217E-09     8.84116321E-09    -1.39348197E-06    -7.89478550E-06
     3.54354350E-06     5.24792569E-06    -1.82639251E-06     3.16848028E-07
     8.42080004E-06     2.13569674E-06    -3.01882436E-06     3.20700518E-07
     2.20218127E-06    -1.63016460E-06    -8.89422297E-07     3.51844339E-07
    -4.08800983E-07     1.00335901E-07    -3.41223407E-08     2.80848230E-06
    -2.25083301E-06     3.33499617E-07     2.26387782E-06    -3.79135394E-07
    -1.82941882E-10     1.02350535E-07    -1.38335435E-08     4.24690850E-09
    [*] : shallow parameters

                      Energy (a.u.) : -14.669688482886329
                       Error (a.u.) : 1.0008004524800708E-003
                    Variance (a.u.) : 3.0048046370529432E-002

 Computing derivatives.
 Done. [total CPU time: 1s]

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

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 DC -1.62880544E-01 Ju  7.99509911E+00    -1.53141929E-04     1.28722976E-04
    -1.19880190E-04     8.32425902E-05    -3.21203217E-05     8.13027448E-06
    -1.12952998E-06     6.25544396E-08     9.72095307E-04     3.28573707E-04
    -5.11677453E-04     4.09730479E-04    -1.76895312E-04     4.12444862E-05
    -4.85051052E-06     2.26654496E-07 JX  6.99858949E+00    -1.35869004E-02
     7.20442568E-05    -6.43438980E-04    -5.63964609E-04     4.19628750E-04
    -1.20818335E-04     1.74081807E-05    -1.01710293E-06 Jf  7.00000118E+00
    -4.69476363E-06    -3.28582048E-06    -5.01744175E-07     3.48831440E-06
    -1.28634033E-06     4.87101659E-07     8.24791393E-07    -1.21046876E-06
    -6.41222645E-07     2.39667413E-07     6.58794634E-07     2.37114002E-07
    -1.22023202E-06    -1.72988925E-08     1.03037059E-06     1.10358429E-08
    -6.05846686E-08     4.43666021E-07    -2.98574180E-07    -6.74677776E-08
     4.29531532E-07     5.86821126E-08    -2.37617670E-09    -1.45028541E-07
     4.71290217E-09     8.84116321E-09    -1.39348197E-06    -7.89478550E-06
     3.54354350E-06     5.24792569E-06    -1.82639251E-06     3.16848028E-07
     8.42080004E-06     2.13569674E-06    -3.01882436E-06     3.20700518E-07
     2.20218127E-06    -1.63016460E-06    -8.89422297E-07     3.51844339E-07
    -4.08800983E-07     1.00335901E-07    -3.41223407E-08     2.80848230E-06
    -2.25083301E-06     3.33499617E-07     2.26387782E-06    -3.79135394E-07
    -1.82941882E-10     1.02350535E-07    -1.38335435E-08     4.24690850E-09

                      Energy (a.u.) : -14.669688482886329
                       Error (a.u.) : 1.0008004524800708E-003
                    Variance (a.u.) : 3.0048046370529432E-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:  1.7541E-02
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  50.2717
 Acceptance ratio <levels 1-2>     (%)  =  48.9830
 Diffusion constant           (Bohr^2)  = 2.4097E-02
 Correlation time              (steps)  = 1.5284E+00 +- 4.0918E-02
 Efficiency               (au^-2 s^-1)  = 6.5741E+05
 No. of VMC steps per MPI process       = 7500

  Block average energies (au)

  Total energy                       (au) =         -14.666764936180
  Standard error                        +/-           0.001077570506

  Kinetic energy KEI (used in Total) (au) =          14.772142565573
  Standard error                        +/-           0.126914606931

  Kinetic energy TI                  (au) =          14.802440321349
  Standard error                        +/-           0.097356621134

  Kinetic energy FISQ                (au) =          14.832738077126
  Standard error                        +/-           0.148246627924

  Potential energy                   (au) =         -29.438907501753
  Standard error                        +/-           0.126785332606

  e-e interaction                    (au) =           4.353246770966
  Standard error                        +/-           0.011386182964

  e-n interaction                    (au) =         -33.792154272719
  Standard error                        +/-           0.130205744087

  Variance of local energy           (au) =           0.034717580476
  Standard error                        +/-           0.006410041525

  Maximum distance from origin       (au) =           9.766504159186


 Time taken in block    : : :        0.8600 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.666764936180 +/- 0.001077570506      No correction
 -14.666764936180 +/- 0.001332183952      Correlation time method
 -14.666764936180 +/- 0.001469986610      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.034717580476

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


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

 =========================================
 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 80 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              : 7500
 Total number of configurations                        : 30000

 Stored VMC result suggests minimum energy of -15.412079544265239 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                80
 No. of configurations (C)      :             30000
 ---------------------------------------------------
 Configuration storage          :           703 KiB
 Vectors of size C              :           585 KiB
 Matrices of size P^2           :           307 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          1.55 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 DC -1.62880544E-01 Ju  7.9950991E+00*    -1.53141929E-04     1.28722976E-04
    -1.19880190E-04     8.32425902E-05    -3.21203217E-05     8.13027448E-06
    -1.12952998E-06     6.25544396E-08     9.72095307E-04     3.28573707E-04
    -5.11677453E-04     4.09730479E-04    -1.76895312E-04     4.12444862E-05
    -4.85051052E-06     2.26654496E-07 JX  6.9985895E+00*    -1.35869004E-02
     7.20442568E-05    -6.43438980E-04    -5.63964609E-04     4.19628750E-04
    -1.20818335E-04     1.74081807E-05    -1.01710293E-06 Jf  7.0000012E+00*
    -4.69476363E-06    -3.28582048E-06    -5.01744175E-07     3.48831440E-06
    -1.28634033E-06     4.87101659E-07     8.24791393E-07    -1.21046876E-06
    -6.41222645E-07     2.39667413E-07     6.58794634E-07     2.37114002E-07
    -1.22023202E-06    -1.72988925E-08     1.03037059E-06     1.10358429E-08
    -6.05846686E-08     4.43666021E-07    -2.98574180E-07    -6.74677776E-08
     4.29531532E-07     5.86821126E-08    -2.37617670E-09    -1.45028541E-07
     4.71290217E-09     8.84116321E-09    -1.39348197E-06    -7.89478550E-06
     3.54354350E-06     5.24792569E-06    -1.82639251E-06     3.16848028E-07
     8.42080004E-06     2.13569674E-06    -3.01882436E-06     3.20700518E-07
     2.20218127E-06    -1.63016460E-06    -8.89422297E-07     3.51844339E-07
    -4.08800983E-07     1.00335901E-07    -3.41223407E-08     2.80848230E-06
    -2.25083301E-06     3.33499617E-07     2.26387782E-06    -3.79135394E-07
    -1.82941882E-10     1.02350535E-07    -1.38335435E-08     4.24690850E-09
    [*] : shallow parameters

                      Energy (a.u.) : -14.666764936180142
                       Error (a.u.) : 1.0757689740222278E-003
                    Variance (a.u.) : 3.4718366564065101E-002

 Computing derivatives.
 Done. [total CPU time: 1s]

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

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 DC -1.56045298E-01 Ju  7.91813167E+00    -1.47154671E-04     1.26967688E-04
    -1.19984143E-04     8.31181963E-05    -3.21722569E-05     8.12041513E-06
    -1.12895510E-06     6.36997297E-08     1.02023314E-03     3.33321664E-04
    -5.12642367E-04     4.09363563E-04    -1.76877010E-04     4.12577194E-05
    -4.84943689E-06     2.26011630E-07 JX  6.97897473E+00    -1.35561881E-02
     4.68655432E-05    -6.44399299E-04    -5.62589744E-04     4.19964112E-04
    -1.20775631E-04     1.74096919E-05    -1.01640559E-06 Jf  6.99362763E+00
    -4.68965874E-06    -3.31227472E-06    -5.09575620E-07     3.48881341E-06
    -1.31403161E-06     4.86326995E-07     8.05130203E-07    -1.20705096E-06
    -6.03603916E-07     2.37248170E-07     6.56309508E-07     2.35367431E-07
    -1.22023539E-06    -1.73356561E-08     1.03264455E-06     1.16713760E-08
    -5.78660247E-08     4.26743365E-07    -2.99644263E-07    -6.39588854E-08
     4.30359602E-07     5.86963936E-08    -2.33758900E-09    -1.45392083E-07
     4.45422050E-09     8.49846257E-09    -1.37020912E-06    -7.87698494E-06
     3.53789779E-06     5.24243188E-06    -1.82253209E-06     3.14804339E-07
     8.42734743E-06     2.12887299E-06    -3.03881562E-06     3.46904851E-07
     2.20527377E-06    -1.63662020E-06    -8.87939114E-07     3.52083657E-07
    -4.07137986E-07     1.00662871E-07    -3.40069127E-08     2.80220575E-06
    -2.25349327E-06     3.29696644E-07     2.26218336E-06    -3.79141047E-07
    -1.77360686E-10     1.02337057E-07    -1.38436379E-08     4.21359945E-09

                      Energy (a.u.) : -14.667896487998608
                       Error (a.u.) : 1.0880354570395362E-003
                    Variance (a.u.) : 3.5514634673256974E-002

 Writing parameters to correlation.out.4.

 Computing derivatives.
 Done. [total CPU time: 1s]

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

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 DC -1.55750766E-01 Ju  7.90209473E+00    -1.43602805E-04     1.26811831E-04
    -1.20084591E-04     8.30877166E-05    -3.21843018E-05     8.11739188E-06
    -1.12914966E-06     6.38907849E-08     1.03332583E-03     3.35806593E-04
    -5.12481154E-04     4.09288234E-04    -1.76868057E-04     4.12627650E-05
    -4.84874979E-06     2.25917194E-07 JX  6.97421807E+00    -1.35429879E-02
     4.35003677E-05    -6.46194729E-04    -5.62462014E-04     4.20027315E-04
    -1.20768915E-04     1.74082688E-05    -1.01686134E-06 Jf  6.99184746E+00
    -4.69013539E-06    -3.31898113E-06    -5.10662870E-07     3.48749571E-06
    -1.32053834E-06     4.86188808E-07     8.00996561E-07    -1.20613081E-06
    -5.93910315E-07     2.35888469E-07     6.56216633E-07     2.35793413E-07
    -1.22029620E-06    -1.73406056E-08     1.03281806E-06     1.18075583E-08
    -5.72101963E-08     4.21429263E-07    -2.99569279E-07    -6.34914138E-08
     4.30559036E-07     5.87054983E-08    -2.32558519E-09    -1.45504089E-07
     4.39199397E-09     8.41396275E-09    -1.36318044E-06    -7.87318964E-06
     3.53708183E-06     5.23913461E-06    -1.82125794E-06     3.13901510E-07
     8.42997230E-06     2.12746369E-06    -3.03823257E-06     3.53075618E-07
     2.20643504E-06    -1.63791539E-06    -8.87612956E-07     3.52145078E-07
    -4.06666007E-07     1.00752193E-07    -3.39773038E-08     2.79919014E-06
    -2.25401940E-06     3.28911732E-07     2.26162466E-06    -3.79145027E-07
    -1.76720133E-10     1.02333490E-07    -1.38472570E-08     4.20307453E-09

                      Energy (a.u.) : -14.667919125277349
                       Error (a.u.) : 1.0891148997575243E-003
                    Variance (a.u.) : 3.5585137946215262E-002

 Writing parameters to correlation.out.4.

 Computing derivatives.
 Done. [total CPU time: 1s]

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

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 DC -1.55750766E-01 Ju  7.90209473E+00    -1.43602805E-04     1.26811831E-04
    -1.20084591E-04     8.30877166E-05    -3.21843018E-05     8.11739188E-06
    -1.12914966E-06     6.38907849E-08     1.03332583E-03     3.35806593E-04
    -5.12481154E-04     4.09288234E-04    -1.76868057E-04     4.12627650E-05
    -4.84874979E-06     2.25917194E-07 JX  6.97421807E+00    -1.35429879E-02
     4.35003677E-05    -6.46194729E-04    -5.62462014E-04     4.20027315E-04
    -1.20768915E-04     1.74082688E-05    -1.01686134E-06 Jf  6.99184746E+00
    -4.69013539E-06    -3.31898113E-06    -5.10662870E-07     3.48749571E-06
    -1.32053834E-06     4.86188808E-07     8.00996561E-07    -1.20613081E-06
    -5.93910315E-07     2.35888469E-07     6.56216633E-07     2.35793413E-07
    -1.22029620E-06    -1.73406056E-08     1.03281806E-06     1.18075583E-08
    -5.72101963E-08     4.21429263E-07    -2.99569279E-07    -6.34914138E-08
     4.30559036E-07     5.87054983E-08    -2.32558519E-09    -1.45504089E-07
     4.39199397E-09     8.41396275E-09    -1.36318044E-06    -7.87318964E-06
     3.53708183E-06     5.23913461E-06    -1.82125794E-06     3.13901510E-07
     8.42997230E-06     2.12746369E-06    -3.03823257E-06     3.53075618E-07
     2.20643504E-06    -1.63791539E-06    -8.87612956E-07     3.52145078E-07
    -4.06666007E-07     1.00752193E-07    -3.39773038E-08     2.79919014E-06
    -2.25401940E-06     3.28911732E-07     2.26162466E-06    -3.79145027E-07
    -1.76720133E-10     1.02333490E-07    -1.38472570E-08     4.20307453E-09

                      Energy (a.u.) : -14.667919125277349
                       Error (a.u.) : 1.0891148997575243E-003
                    Variance (a.u.) : 3.5585137946215262E-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:  1.8548E-02
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  48.8700
 Acceptance ratio <levels 1-2>     (%)  =  47.6000
 Diffusion constant           (Bohr^2)  = 2.4693E-02
 Correlation time              (steps)  = 3.0461E+00 +- 1.1472E-01
 Efficiency               (au^-2 s^-1)  = 1.1316E+06
 No. of VMC steps per MPI process       = 7500

  Block average energies (au)

  Total energy                       (au) =         -14.666932966794
  Standard error                        +/-           0.000969018485

  Kinetic energy KEI (used in Total) (au) =          14.854813309167
  Standard error                        +/-           0.126234205660

  Kinetic energy TI                  (au) =          14.806545407592
  Standard error                        +/-           0.067358009553

  Kinetic energy FISQ                (au) =          14.758277506017
  Standard error                        +/-           0.049393100008

  Potential energy                   (au) =         -29.521746275961
  Standard error                        +/-           0.126212991971

  e-e interaction                    (au) =           4.483512781692
  Standard error                        +/-           0.012811367281

  e-n interaction                    (au) =         -34.005259057653
  Standard error                        +/-           0.129576315001

  Variance of local energy           (au) =           0.029011026327
  Standard error                        +/-           0.000866123772

  Maximum distance from origin       (au) =           7.316779921486


 Time taken in block    : : :        0.3000 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.666932966794 +/- 0.000969018485      No correction
 -14.666932966794 +/- 0.001691235990      Correlation time method
 -14.666932966794 +/- 0.001684826102      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.029011026327

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


 Total CASINO CPU time  : : :       19.5500 s
 Total CASINO real time : : :       19.6560 s


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2026/08/25 13:39:11.790

Job finished: Вт 25 авг 2026 13:39:11 +07
