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 13:37:21 +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 13:37:22.297

 Running in parallel using 4 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  3
 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)                :  10000
 VMC_NCONFIG_WRITE (num configs to write) :  10000
 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
 OPT_MAXEVAL (max num evaluations)        :  200
 VM_SMOOTH_LIMITS (smooth limiting)       :  T
 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 : 2

 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?                          :  No

 Total number of electrons                 :  5

 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 B     0.000    0.000    0.000
                             1-   1  s
                                         2.387E+04     1.212E-01
                                         3.575E+03     2.278E-01
                                         8.128E+02     3.930E-01
                                         2.297E+02     6.326E-01
                                         7.469E+01     9.372E-01
                                         2.681E+01     1.211E+00
                                         1.032E+01     1.243E+00
                                         4.178E+00     8.457E-01
                                         1.727E+00     2.435E-01
                             2-   2  s
                                         2.387E+04    -7.515E-02
                                         3.575E+03    -1.397E-01
                                         8.128E+02    -2.399E-01
                                         2.297E+02    -3.929E-01
                                         7.469E+01    -5.845E-01
                                         2.681E+01    -8.034E-01
                                         1.032E+01    -8.889E-01
                                         4.178E+00    -8.393E-01
                                         1.727E+00    -4.031E-01
                             3-   3  s
                                         4.704E-01     4.048E-01
                             4-   4  s
                                         1.896E-01     2.048E-01
                             5-   5  s
                                         7.394E-02     1.011E-01
                             6-   8  p
                                         2.226E+01     2.235E+00
                                         5.058E+00     2.285E+00
                                         1.487E+00     1.971E+00
                             9-  11  p
                                         5.071E-01     6.100E-01
                            12-  14  p
                                         1.812E-01     1.685E-01
                            15-  17  p
                                         6.463E-02     4.645E-02
                            18-  22  d
                                         1.110E+00     1.976E+00
                            23-  27  d
                                         4.020E-01     3.340E-01
                            28-  32  d
                                         1.450E-01     5.608E-02
                            33-  39  f
                                         8.820E-01     1.110E+00
                            40-  46  f
                                         3.110E-01     1.063E-01
                            47-  55  g
                                         6.730E-01     3.745E-01
 ------------------------------------------------------------------
 Single determinant :

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

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

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

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1   5   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.
 The wave function has 1 unpaired electron(s).
 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) :  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    : : :        0.0300 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.
  DTVMC #1:   2.3245E-01 (optimized)
  DTVMC #2:   1.3845E-01 (optimized)
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio #1         (%)  =  49.7917
 Acceptance ratio #2         (%)  =  49.9120
 Diffusion constant #1  (Bohr^2)  = 2.8529E-01
 Diffusion constant #2  (Bohr^2)  = 1.7348E-01
 Correlation time        (steps)  = 1.6536E+00 +- 7.7582E-02
 Efficiency         (au^-2 s^-1)  = 2.8107E+03
 No. of VMC steps per MPI process = 2500

  Block average energies (au)

  Total energy                       (au) =         -24.584872059726
  Standard error                        +/-           0.019350172336

  Kinetic energy KEI (used in Total) (au) =          24.123754523848
  Standard error                        +/-           0.321743099964

  Kinetic energy TI                  (au) =          24.249968245821
  Standard error                        +/-           0.166338722828

  Kinetic energy FISQ                (au) =          24.376181967794
  Standard error                        +/-           0.078077942494

  Potential energy                   (au) =         -48.708626583574
  Standard error                        +/-           0.323271226395

  e-e interaction                    (au) =           7.738463795250
  Standard error                        +/-           0.026287108849

  e-n interaction                    (au) =         -56.447090378824
  Standard error                        +/-           0.330382128766

  Variance of local energy           (au) =           3.709599450942
  Standard error                        +/-           0.298486399177

  Maximum distance from origin       (au) =           8.069301449652


 Time taken in block    : : :        0.5800 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.584872059726 +/- 0.019350172336      No correction
 -24.584872059726 +/- 0.024882822374      Correlation time method
 -24.584872059726 +/- 0.024656711873      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 3.709599450942

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


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

 =========================================
 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                  : 2500
 Total number of configurations                        : 10000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             76
 Number of configurations       :           2500
 -----------------------------------------------
 Electron positions             :        292 KiB
 Other energy buffers           :       19.5 KiB
 Local energies                 :       5.87 MiB
 NL2SOL work array (real)       :       6.10 MiB
 NL2SOL work array (int)        :          544 B
 -----------------------------------------------
 Total memory required          :       12.2 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.)  :   1.934323E+00
           Unreweighted mean energy (a.u.)  :  -2.473471E+01

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

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

 Current parameters:
 Ju  8.80356886E-05     5.33374201E-05    -4.41404043E-05     7.67757361E-06
     3.84345129E-06    -1.58815751E-06     2.28370210E-07    -1.24452522E-08
     1.74554000E-03     3.78510826E-04    -7.08179254E-04     5.31980430E-04
    -2.14804621E-04     4.71958727E-05    -5.37414900E-06     2.50584661E-07
 JX -7.96139610E-03     2.45217058E-04    -1.41544518E-03     3.28567075E-04
     1.42488797E-04    -8.35991683E-05     1.53057175E-05    -9.97976863E-07
 Jf -7.17153929E-07    -1.75300018E-06    -1.14564282E-07     3.23831483E-06
    -3.12254386E-07     3.21927531E-08     1.56455507E-06    -1.98211837E-06
    -1.11345513E-06    -6.83667169E-07     1.36022836E-06     1.04738768E-06
    -1.73747334E-06    -5.74668778E-08     1.35350248E-06    -7.36253435E-08
     5.33976477E-09     1.07275882E-06    -7.19804364E-07     1.50489215E-08
     6.31636705E-07     7.90534827E-08    -2.15315397E-09    -1.77897749E-07
     1.83095414E-08    -2.04964113E-09    -2.93456220E-07    -9.13427096E-06
     4.82637122E-06     6.76327412E-06    -2.59521154E-06     5.94134997E-07
     1.06195689E-05     3.31893609E-06    -3.81693504E-06    -3.76822090E-07
     2.79672878E-06    -2.51268851E-06    -4.03460607E-08     3.86594384E-07
    -1.27025411E-06     2.13673180E-07    -6.61459489E-08     3.32008506E-06
    -2.45181048E-06     3.62439881E-07     2.54670302E-06    -5.50464790E-07
     1.05636377E-08     2.21034868E-07    -2.88668591E-08     7.79958965E-09

 Rejected step:
 Variance  :   1.934323E+00 ->   2.724727E+00
 Energy    :  -2.473471E+01 ->  -2.552123E+01

 Current parameters:
 Ju  8.91693128E-05     1.33711278E-04    -9.15989934E-05     2.13874237E-05
     5.17517320E-07    -5.68839195E-07     2.51856082E-08     3.36216606E-09
     1.96875930E-03     3.43273101E-04    -3.75951699E-04     1.64492671E-04
    -2.96517755E-05    -2.36976822E-07     6.89069843E-07    -5.89187620E-08
 JX -5.27718671E-03     1.74239809E-04    -1.20209343E-03     5.11557596E-04
    -4.34593221E-05    -1.56945907E-05     4.86297806E-06    -4.17461829E-07
 Jf -3.25924582E-07    -1.58471680E-06     1.35537879E-08     1.97416610E-06
    -4.98798366E-07     1.36520720E-07     9.51180690E-07    -2.60684682E-07
    -7.26847488E-07    -1.09188175E-07     2.96998482E-07    -1.09354270E-07
    -2.83568455E-07    -4.34287757E-09     7.26058295E-08     3.16470796E-08
    -1.24166139E-08     3.06578321E-07    -6.76192471E-08    -2.96065700E-08
     7.36982865E-08     2.34410637E-08    -1.64726102E-09    -1.55897894E-08
    -1.77718970E-09     1.28364245E-09     3.05655026E-07    -6.76469006E-06
     2.93778703E-06     4.86374769E-06    -1.47644333E-06     3.11870982E-07
     7.43870151E-06     1.16296714E-06    -3.45969062E-06     1.12077600E-07
     1.11038120E-06    -1.45751867E-06     1.58173886E-07     3.45079689E-09
    -3.34504884E-07     9.05785277E-08    -2.46102672E-08     2.35711238E-06
    -1.34469327E-06     2.08077463E-07     7.93706183E-07    -4.72926471E-08
     8.52260350E-10    -5.38265938E-08     2.83018501E-09     1.01609515E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.934323E+00 ->   6.822097E-01
           Unreweighted mean energy (a.u.)  :  -2.473471E+01 ->  -2.466862E+01


 Writing parameters to correlation.out.1.

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

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

 Current parameters:
 Ju  1.77343921E-04     1.35420722E-04    -1.10907596E-04     3.49695647E-05
    -2.35088145E-06    -8.52466302E-07     1.80818508E-07    -9.74506273E-09
     1.85652470E-03     3.19109826E-04    -4.67718570E-04     2.61427178E-04
    -7.32024201E-05     8.49463030E-06    -6.92985283E-08    -3.83690427E-08
 JX -9.77976378E-03     3.06072173E-04    -1.47102412E-03     5.26960402E-04
    -9.29973289E-06    -3.31103654E-05     7.35482393E-06    -5.39759258E-07
 Jf -7.59061925E-07    -1.79447411E-06    -2.35358484E-08     2.68789295E-06
    -5.21003567E-07     1.22895194E-07     1.36751508E-06    -8.71871917E-07
    -7.90310701E-07    -4.02363965E-07     7.77175024E-07     2.12858408E-07
    -7.40327011E-07    -3.59108093E-08     4.31940907E-07     1.89435793E-08
    -1.23026127E-08     5.32499124E-07    -2.84092614E-07    -1.89589840E-08
     2.74823930E-07     3.85247242E-08    -5.05024981E-10    -6.16530429E-08
     1.85707820E-09     1.04530099E-09    -4.64457195E-07    -8.57313811E-06
     3.96322567E-06     6.66151482E-06    -2.23542485E-06     4.91937429E-07
     9.71501894E-06     2.02806776E-06    -3.71240808E-06    -3.05849824E-07
     2.26555361E-06    -1.85346113E-06    -1.43836384E-08     1.47534669E-07
    -7.71218704E-07     1.81142650E-07    -5.25186552E-08     3.05770810E-06
    -2.12659776E-06     3.36447336E-07     1.74267113E-06    -2.77878990E-07
     7.35602747E-09     5.74492139E-08    -1.38897184E-08     5.17240303E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   6.822097E-01 ->   5.805171E-01
           Unreweighted mean energy (a.u.)  :  -2.466862E+01 ->  -2.473112E+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  2.29427914E-04     4.88887097E-05    -4.30086102E-05     1.28023929E-05
     1.07327501E-06    -1.00779733E-06     1.69300000E-07    -9.97638266E-09
     1.74002650E-03     3.58882722E-04    -7.02097090E-04     5.23382445E-04
    -2.11391100E-04     4.65892666E-05    -5.31761352E-06     2.48137572E-07
 JX -8.60170976E-03     4.80737352E-04    -1.36057068E-03     4.63324454E-04
     2.51135455E-05    -4.58822484E-05     9.71318044E-06    -6.62091073E-07
 Jf -6.90549572E-07    -1.72777926E-06    -1.57736137E-07     3.42003006E-06
    -2.64856885E-07     2.42636972E-08     1.58801435E-06    -2.29968051E-06
    -1.05692705E-06    -8.20233700E-07     1.53502441E-06     1.27799314E-06
    -1.89650286E-06    -7.81863596E-08     1.53821672E-06    -8.82715886E-08
     7.86378064E-09     1.14652867E-06    -7.81631555E-07     1.03112473E-08
     6.68085423E-07     8.87729263E-08    -1.15921263E-09    -2.00907578E-07
     2.10061735E-08    -2.54768021E-09    -5.23636637E-07    -9.08288158E-06
     4.85925652E-06     6.42548717E-06    -2.52883948E-06     5.70253726E-07
     1.04610985E-05     3.41514037E-06    -3.82517839E-06    -3.91116592E-07
     2.75823135E-06    -2.64225014E-06     2.81936437E-09     3.95356973E-07
    -1.33280984E-06     2.18192491E-07    -6.51574971E-08     3.23226591E-06
    -2.37921901E-06     3.51456980E-07     2.54986938E-06    -5.60779356E-07
     1.08343233E-08     2.31197968E-07    -3.01525700E-08     7.80915482E-09

 Rejected step:
 Variance  :   5.805171E-01 ->   2.385839E+00
 Energy    :  -2.473112E+01 ->  -2.558245E+01

 Current parameters:
 Ju  2.50538882E-04     1.36904001E-04    -1.11344382E-04     3.65363294E-05
    -2.64377291E-06    -8.89371623E-07     1.95372897E-07    -1.09937081E-08
     1.85515143E-03     3.10227855E-04    -4.83276184E-04     2.75992971E-04
    -7.99323798E-05     1.01187054E-05    -2.66793733E-07    -2.86224809E-08
 JX -1.01170513E-02     4.09742232E-04    -1.41603207E-03     5.34516503E-04
    -2.24452413E-05    -3.29091588E-05     8.09656384E-06    -6.15092077E-07
 Jf -7.57821348E-07    -1.90819398E-06    -5.54123584E-08     2.89426789E-06
    -5.18351437E-07     1.24557902E-07     1.55589992E-06    -9.97838781E-07
    -7.59980956E-07    -4.82650011E-07     8.84655308E-07     2.92687215E-07
    -8.01758699E-07    -4.39012914E-08     5.06074218E-07     1.49694230E-08
    -1.23223872E-08     5.96995358E-07    -3.40487934E-07    -1.27350913E-08
     3.08744046E-07     3.96408558E-08    -1.69248412E-10    -7.36253344E-08
     3.31270923E-09     8.62149752E-10    -5.58145698E-07    -8.73352121E-06
     4.05975959E-06     6.62314097E-06    -2.23839862E-06     4.90067760E-07
     9.90050675E-06     2.17426512E-06    -3.77717554E-06    -3.65305293E-07
     2.41852421E-06    -1.95054726E-06    -6.19519047E-08     1.76238221E-07
    -8.53811889E-07     1.92250838E-07    -5.52533624E-08     3.12151103E-06
    -2.19211951E-06     3.37298906E-07     1.88768948E-06    -3.15656239E-07
     8.33219215E-09     8.12795980E-08    -1.70068263E-08     5.76363763E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   5.805171E-01 ->   4.296257E-01
           Unreweighted mean energy (a.u.)  :  -2.473112E+01 ->  -2.470154E+01


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 7
 NL2SOL iteration     : 4

 Current parameters:
 Ju  3.11703622E-04     1.35221903E-04    -1.10633164E-04     3.72813811E-05
    -2.94508864E-06    -8.97023210E-07     2.08615032E-07    -1.22900458E-08
     1.85345098E-03     3.09254733E-04    -4.95315369E-04     2.88586337E-04
    -8.59783130E-05     1.16169603E-05    -4.53623059E-07    -1.91698644E-08
 JX -1.03966520E-02     4.97416515E-04    -1.45538234E-03     5.67883791E-04
    -2.84680439E-05    -3.48826131E-05     8.78078090E-06    -6.69290560E-07
 Jf -8.10380718E-07    -1.96351152E-06    -8.85417324E-08     3.01403984E-06
    -5.24430667E-07     1.26866011E-07     1.65100323E-06    -1.09627395E-06
    -7.63016910E-07    -5.20970141E-07     9.54321567E-07     3.53571316E-07
    -8.69156458E-07    -4.88779624E-08     5.72178427E-07     1.03666270E-08
    -1.16240056E-08     6.45638737E-07    -3.83933223E-07    -8.35810040E-09
     3.38008455E-07     4.22490845E-08    -3.86459587E-11    -8.20679593E-08
     4.22480212E-09     7.25000810E-10    -6.11416891E-07    -8.82023253E-06
     4.15668910E-06     6.61513540E-06    -2.29504877E-06     5.09586665E-07
     1.00124816E-05     2.31507504E-06    -3.79821577E-06    -3.97967481E-07
     2.51287975E-06    -2.02964368E-06    -8.01453417E-08     2.02527329E-07
    -8.97490650E-07     1.95502177E-07    -5.71038956E-08     3.16017368E-06
    -2.23991550E-06     3.40635233E-07     1.99463828E-06    -3.47570629E-07
     8.85921597E-09     9.86399801E-08    -1.86911506E-08     6.10603407E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   4.296257E-01 ->   3.625943E-01
           Unreweighted mean energy (a.u.)  :  -2.470154E+01 ->  -2.468982E+01


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 8
 NL2SOL iteration     : 5

 Current parameters:
 Ju  3.61913011E-04     1.32664695E-04    -1.09127953E-04     3.74854081E-05
    -3.13241944E-06    -8.90919201E-07     2.15435143E-07    -1.30661405E-08
     1.83292758E-03     3.09463957E-04    -5.04091867E-04     2.98191669E-04
    -9.07066062E-05     1.28346533E-05    -6.12057519E-07    -1.08673233E-08
 JX -1.05133138E-02     5.72448606E-04    -1.47540745E-03     5.75902682E-04
    -2.64297400E-05    -3.66056007E-05     9.09791905E-06    -6.87869404E-07
 Jf -8.66018975E-07    -1.99321326E-06    -1.22490066E-07     3.07090277E-06
    -5.19477268E-07     1.22568909E-07     1.68895733E-06    -1.17028504E-06
    -7.67460393E-07    -5.44429511E-07     1.00443698E-06     4.06368431E-07
    -9.25273428E-07    -5.18749999E-08     6.22588581E-07     6.53831632E-09
    -1.08158222E-08     6.80220788E-07    -4.14685826E-07    -6.44624106E-09
     3.59675932E-07     4.44417767E-08     2.49207541E-11    -8.80865465E-08
     4.87228443E-09     6.09624748E-10    -6.43543778E-07    -8.88161867E-06
     4.22775162E-06     6.61634012E-06    -2.33227128E-06     5.19465276E-07
     1.00867996E-05     2.41765661E-06    -3.80377598E-06    -4.09932605E-07
     2.56802764E-06    -2.08121869E-06    -9.18590965E-08     2.23288435E-07
    -9.28595196E-07     1.97045208E-07    -5.80073403E-08     3.18510091E-06
    -2.27323130E-06     3.44070164E-07     2.06930249E-06    -3.71288257E-07
     9.12276539E-09     1.11715865E-07    -1.98790946E-08     6.31366284E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   3.625943E-01 ->   3.178693E-01
           Unreweighted mean energy (a.u.)  :  -2.468982E+01 ->  -2.468327E+01


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 9
 NL2SOL iteration     : 6

 Current parameters:
 Ju  4.03019685E-04     1.30442397E-04    -1.07555898E-04     3.74029154E-05
    -3.23051975E-06    -8.79179587E-07     2.17774759E-07    -1.34465113E-08
     1.81574388E-03     3.09739123E-04    -5.10203333E-04     3.05072980E-04
    -9.41758174E-05     1.37527152E-05    -7.34297091E-07    -4.36054828E-09
 JX -1.05683594E-02     6.36190374E-04    -1.48350221E-03     5.76820705E-04
    -2.33049311E-05    -3.79772308E-05     9.29451589E-06    -6.96761547E-07
 Jf -9.15454908E-07    -2.01612451E-06    -1.55766382E-07     3.10684456E-06
    -5.14642703E-07     1.19033094E-07     1.71156233E-06    -1.22362695E-06
    -7.69937963E-07    -5.59590775E-07     1.03834187E-06     4.45551763E-07
    -9.66635350E-07    -5.37032072E-08     6.59955067E-07     3.49757951E-09
    -1.01529109E-08     7.04552542E-07    -4.36320109E-07    -5.13092104E-09
     3.75353932E-07     4.59899838E-08     4.67687187E-11    -9.24941715E-08
     5.36682296E-09     5.17506196E-10    -6.60312345E-07    -8.92135932E-06
     4.27757894E-06     6.60953172E-06    -2.35631915E-06     5.25833310E-07
     1.01314290E-05     2.49196390E-06    -3.80672391E-06    -4.14197053E-07
     2.60194527E-06    -2.11601475E-06    -9.95874025E-08     2.38369638E-07
    -9.50532740E-07     1.97792203E-07    -5.85197934E-08     3.20101036E-06
    -2.29550733E-06     3.46676387E-07     2.12052473E-06    -3.87887132E-07
     9.25687619E-09     1.20904078E-07    -2.06738630E-08     6.44207448E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   3.178693E-01 ->   2.777438E-01
           Unreweighted mean energy (a.u.)  :  -2.468327E+01 ->  -2.467445E+01


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 10
 NL2SOL iteration     : 7

 Current parameters:
 Ju  4.36986346E-04     1.28727211E-04    -1.06264842E-04     3.72153151E-05
    -3.28588191E-06    -8.66871226E-07     2.18379295E-07    -1.36499125E-08
     1.80270827E-03     3.10299375E-04    -5.14399562E-04     3.09933609E-04
    -9.66691514E-05     1.44225744E-05    -8.24444342E-07     4.66353166E-10
 JX -1.06116254E-02     6.89408663E-04    -1.48862110E-03     5.76958221E-04
    -2.02364824E-05    -3.91182904E-05     9.42695993E-06    -7.00970220E-07
 Jf -9.53843209E-07    -2.03461618E-06    -1.87061353E-07     3.12942339E-06
    -5.12472847E-07     1.16705849E-07     1.72374594E-06    -1.25905087E-06
    -7.73117181E-07    -5.67054303E-07     1.06016739E-06     4.71159197E-07
    -9.96150762E-07    -5.47892111E-08     6.86264417E-07     1.27342552E-09
    -9.62896438E-09     7.20473722E-07    -4.51084781E-07    -4.20706615E-09
     3.86859572E-07     4.70379425E-08     5.77179402E-11    -9.55553287E-08
     5.70841621E-09     4.50922680E-10    -6.71966921E-07    -8.94982208E-06
     4.31407406E-06     6.60466681E-06    -2.37578297E-06     5.31441133E-07
     1.01597459E-05     2.54486969E-06    -3.80692694E-06    -4.15383072E-07
     2.62344462E-06    -2.13897514E-06    -1.03985681E-07     2.49013529E-07
    -9.64896092E-07     1.98088369E-07    -5.88507253E-08     3.21168009E-06
    -2.31128414E-06     3.48930773E-07     2.15521948E-06    -3.99340059E-07
     9.31939706E-09     1.27193382E-07    -2.12042475E-08     6.53016248E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   2.777438E-01 ->   2.393633E-01
           Unreweighted mean energy (a.u.)  :  -2.467445E+01 ->  -2.466270E+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  4.65459331E-04     1.27478938E-04    -1.05288702E-04     3.70058749E-05
    -3.32246219E-06    -8.56049332E-07     2.18549724E-07    -1.37896447E-08
     1.79080509E-03     3.11139918E-04    -5.17260031E-04     3.13390730E-04
    -9.84680921E-05     1.49097013E-05    -8.90237143E-07     3.98874902E-09
 JX -1.06510499E-02     7.33250944E-04    -1.49336824E-03     5.76982423E-04
    -1.72060981E-05    -4.00674903E-05     9.50316412E-06    -7.01100269E-07
 Jf -9.79293005E-07    -2.04748048E-06    -2.15649680E-07     3.14187713E-06
    -5.11560248E-07     1.14798412E-07     1.72828837E-06    -1.28192744E-06
    -7.77050413E-07    -5.69594325E-07     1.07428987E-06     4.87094112E-07
    -1.01729598E-06    -5.54598226E-08     7.04563715E-07    -3.41554447E-10
    -9.19228608E-09     7.30285284E-07    -4.61063755E-07    -3.57712304E-09
     3.95540005E-07     4.77176681E-08     7.30827158E-11    -9.76435817E-08
     5.93700252E-09     4.02329746E-10    -6.83441521E-07    -8.97279480E-06
     4.34164948E-06     6.60594535E-06    -2.39349352E-06     5.36713961E-07
     1.01798843E-05     2.58243471E-06    -3.80408350E-06    -4.14856181E-07
     2.63741269E-06    -2.15332649E-06    -1.05964926E-07     2.56551945E-07
    -9.73949945E-07     1.98191949E-07    -5.91005523E-08     3.21934778E-06
    -2.32328961E-06     3.51030680E-07     2.17878449E-06    -4.07329775E-07
     9.34202672E-09     1.31506524E-07    -2.15710122E-08     6.59913913E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   2.393633E-01 ->   2.061974E-01
           Unreweighted mean energy (a.u.)  :  -2.466270E+01 ->  -2.465054E+01


 Writing parameters to correlation.out.1.

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

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

 Current parameters:
 Ju  4.89670491E-04     1.26605730E-04    -1.04563841E-04     3.68133255E-05
    -3.34936313E-06    -8.47283230E-07     2.18668998E-07    -1.39008322E-08
     1.77946842E-03     3.12095737E-04    -5.19234839E-04     3.15907108E-04
    -9.97955542E-05     1.52707799E-05    -9.39022728E-07     6.59251123E-09
 JX -1.06830754E-02     7.69204019E-04    -1.49762358E-03     5.76634122E-04
    -1.43103892E-05    -4.08364233E-05     9.53822678E-06    -6.98600226E-07
 Jf -9.93503353E-07    -2.05550130E-06    -2.41233965E-07     3.14850148E-06
    -5.11032751E-07     1.13054215E-07     1.72891200E-06    -1.29694853E-06
    -7.80994157E-07    -5.69798713E-07     1.08386509E-06     4.97054714E-07
    -1.03267142E-06    -5.59087286E-08     7.17535571E-07    -1.52799696E-09
    -8.83119679E-09     7.36276354E-07    -4.67975267E-07    -3.12222089E-09
     4.02269507E-07     4.81404252E-08     9.34518759E-11    -9.91120754E-08
     6.09528142E-09     3.66070595E-10    -6.95026714E-07    -8.99204895E-06
     4.36291889E-06     6.61222349E-06    -2.40966956E-06     5.41543625E-07
     1.01954778E-05     2.60962310E-06    -3.79945170E-06    -4.13426753E-07
     2.64677598E-06    -2.16207064E-06    -1.06528868E-07     2.62023943E-07
    -9.79708572E-07     1.98245949E-07    -5.93187493E-08     3.22520010E-06
    -2.33284642E-06     3.52967713E-07     2.19521529E-06    -4.13067926E-07
     9.34447991E-09     1.34526438E-07    -2.18355315E-08     6.65768942E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   2.061974E-01 ->   1.801122E-01
           Unreweighted mean energy (a.u.)  :  -2.465054E+01 ->  -2.463988E+01


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 13
 NL2SOL iteration     : 10

 Current parameters:
 Ju  5.10458791E-04     1.26003284E-04    -1.04017780E-04     3.66528083E-05
    -3.36985758E-06    -8.40456733E-07     2.18786659E-07    -1.39902514E-08
     1.76921684E-03     3.13026356E-04    -5.20641230E-04     3.17799177E-04
    -1.00807841E-04     1.55469850E-05    -9.76296803E-07     8.57294991E-09
 JX -1.07056031E-02     7.98803313E-04    -1.50121909E-03     5.75944131E-04
    -1.16958696E-05    -4.14517953E-05     9.55112598E-06    -6.95139493E-07
 Jf -1.00025959E-06    -2.06022283E-06    -2.63830296E-07     3.15256211E-06
    -5.10602521E-07     1.11468623E-07     1.72825012E-06    -1.30736874E-06
    -7.84323387E-07    -5.69223992E-07     1.09078166E-06     5.03656582E-07
    -1.04412048E-06    -5.62281869E-08     7.27087469E-07    -2.41195397E-09
    -8.54288949E-09     7.40113307E-07    -4.72980775E-07    -2.76791470E-09
     4.07583916E-07     4.83965958E-08     1.14533172E-10    -1.00200517E-07
     6.21120882E-09     3.38828182E-10    -7.05725476E-07    -9.00806986E-06
     4.37971252E-06     6.62133193E-06    -2.42421825E-06     5.45889501E-07
     1.02080997E-05     2.63003830E-06    -3.79439719E-06    -4.11616107E-07
     2.65328962E-06    -2.16754661E-06    -1.06394568E-07     2.66136628E-07
    -9.83516255E-07     1.98304613E-07    -5.95268042E-08     3.22986555E-06
    -2.34064155E-06     3.54710858E-07     2.20717873E-06    -4.17349610E-07
     9.33825805E-09     1.36702799E-07    -2.20323304E-08     6.70881945E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.801122E-01 ->   1.608818E-01
           Unreweighted mean energy (a.u.)  :  -2.463988E+01 ->  -2.463146E+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 : 24
 Variance reduced to  : 0.16088183E+00

 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.
  DTVMC #1:   1.9386E-01 (optimized)
  DTVMC #2:   1.1943E-01 (optimized)
 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 #1 <level 1>        (%)  =  52.5813
 Acceptance ratio #2 <level 1>        (%)  =  51.5610
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3737
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.7675
 Diffusion constant #1           (Bohr^2)  = 2.4163E-01
 Diffusion constant #2           (Bohr^2)  = 1.4906E-01
 Correlation time                 (steps)  = 1.8424E+00 +- 9.2332E-02
 Efficiency                  (au^-2 s^-1)  = 5.3640E+04
 No. of VMC steps per MPI process          = 2500

  Block average energies (au)

  Total energy                       (au) =         -24.584215288166
  Standard error                        +/-           0.003760595891

  Kinetic energy KEI (used in Total) (au) =          23.178874836440
  Standard error                        +/-           0.281133172476

  Kinetic energy TI                  (au) =          23.614109316904
  Standard error                        +/-           0.153942154591

  Kinetic energy FISQ                (au) =          24.049343797367
  Standard error                        +/-           0.129252891273

  Potential energy                   (au) =         -47.763090124606
  Standard error                        +/-           0.281470705253

  e-e interaction                    (au) =           7.297373536279
  Standard error                        +/-           0.023874809039

  e-n interaction                    (au) =         -55.060463660885
  Standard error                        +/-           0.289766015323

  Variance of local energy           (au) =           0.142518246259
  Standard error                        +/-           0.003324523444

  Maximum distance from origin       (au) =           8.252842675412


 Time taken in block    : : :        0.7100 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.584215288166 +/- 0.003760595891      No correction
 -24.584215288166 +/- 0.005104439742      Correlation time method
 -24.584215288166 +/- 0.004875911024      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.142518246259

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


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

 =========================================
 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 79 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              : 2500
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of -26.094382488434089 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                79
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :           292 KiB
 Vectors of size C              :           195 KiB
 Matrices of size P^2           :           300 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:           788 KiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Ju  8.0000000E+00*     5.10458791E-04     1.26003284E-04    -1.04017780E-04
     3.66528083E-05    -3.36985758E-06    -8.40456733E-07     2.18786659E-07
    -1.39902514E-08     1.76921684E-03     3.13026356E-04    -5.20641230E-04
     3.17799177E-04    -1.00807841E-04     1.55469850E-05    -9.76296803E-07
     8.57294991E-09 JX  7.0000000E+00*    -1.07056031E-02     7.98803313E-04
    -1.50121909E-03     5.75944131E-04    -1.16958696E-05    -4.14517953E-05
     9.55112598E-06    -6.95139493E-07 Jf  7.0000000E+00*    -1.00025959E-06
    -2.06022283E-06    -2.63830296E-07     3.15256211E-06    -5.10602521E-07
     1.11468623E-07     1.72825012E-06    -1.30736874E-06    -7.84323387E-07
    -5.69223992E-07     1.09078166E-06     5.03656582E-07    -1.04412048E-06
    -5.62281869E-08     7.27087469E-07    -2.41195397E-09    -8.54288949E-09
     7.40113307E-07    -4.72980775E-07    -2.76791470E-09     4.07583916E-07
     4.83965958E-08     1.14533172E-10    -1.00200517E-07     6.21120882E-09
     3.38828182E-10    -7.05725476E-07    -9.00806986E-06     4.37971252E-06
     6.62133193E-06    -2.42421825E-06     5.45889501E-07     1.02080997E-05
     2.63003830E-06    -3.79439719E-06    -4.11616107E-07     2.65328962E-06
    -2.16754661E-06    -1.06394568E-07     2.66136628E-07    -9.83516255E-07
     1.98304613E-07    -5.95268042E-08     3.22986555E-06    -2.34064155E-06
     3.54710858E-07     2.20717873E-06    -4.17349610E-07     9.33825805E-09
     1.36702799E-07    -2.20323304E-08     6.70881945E-09
    [*] : shallow parameters

                      Energy (a.u.) : -24.584215288165758
                       Error (a.u.) : 3.7754180006708232E-003
                    Variance (a.u.) : 0.14253781079789277

 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:
 Ju  8.04108432E+00     5.45379607E-04     1.36160466E-04    -1.03482934E-04
     3.64111107E-05    -3.45046919E-06    -8.54659877E-07     2.17230680E-07
    -1.40537608E-08     1.85401142E-03     3.06463280E-04    -5.23678245E-04
     3.17599742E-04    -1.00746252E-04     1.55620903E-05    -9.77206241E-07
     7.03074800E-09 JX  6.92694539E+00    -1.07723437E-02     1.00400903E-03
    -1.45181053E-03     5.84330575E-04    -1.05833171E-05    -4.13325194E-05
     9.56400767E-06    -6.92046792E-07 Jf  6.96038373E+00    -9.76023335E-07
    -2.13118554E-06    -2.95359866E-07     3.17219169E-06    -5.09076754E-07
     1.22925380E-07     1.64757898E-06    -1.29820565E-06    -7.24448279E-07
    -5.50444607E-07     1.08344740E-06     4.87128892E-07    -1.04277870E-06
    -5.63760080E-08     7.29146609E-07    -2.12871507E-09    -8.23387530E-09
     7.57111205E-07    -4.78600063E-07    -4.39520198E-09     4.07704097E-07
     4.82630693E-08     9.35795899E-11    -1.00216683E-07     6.21762298E-09
     3.67675186E-10    -7.17301936E-07    -9.11661746E-06     4.34613354E-06
     6.61231239E-06    -2.42632550E-06     5.55110566E-07     1.01878572E-05
     2.66258198E-06    -4.00087492E-06    -3.48644153E-07     2.65692511E-06
    -2.16099373E-06    -1.02790451E-07     2.66055629E-07    -9.79731791E-07
     1.98300710E-07    -5.96211360E-08     3.23185311E-06    -2.33981499E-06
     3.51907356E-07     2.21104648E-06    -4.17235341E-07     9.33452099E-09
     1.36879017E-07    -2.20590498E-08     6.67959508E-09

                      Energy (a.u.) : -24.620258211101110
                       Error (a.u.) : 4.1972752827426265E-003
                    Variance (a.u.) : 0.17617119799122197

 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:
 Ju  8.04812318E+00     6.14881548E-04     1.31508708E-04    -1.04927247E-04
     3.62120592E-05    -3.43995332E-06    -8.41934104E-07     2.20558073E-07
    -1.36345028E-08     1.92216241E-03     3.19594596E-04    -5.22056969E-04
     3.17844683E-04    -1.00592303E-04     1.56004538E-05    -9.73158947E-07
     6.50971882E-09 JX  6.88781159E+00    -1.07810056E-02     1.09533789E-03
    -1.41866939E-03     5.86439551E-04    -1.15549331E-05    -4.16832069E-05
     9.51775809E-06    -6.81437849E-07 Jf  6.92726741E+00    -9.73203017E-07
    -2.14817693E-06    -3.08596317E-07     3.18738325E-06    -5.22429929E-07
     1.17174733E-07     1.66852184E-06    -1.29127876E-06    -8.61611595E-07
    -5.11033220E-07     1.08868015E-06     4.89707975E-07    -1.04127722E-06
    -5.61049136E-08     7.29429603E-07    -2.01326157E-09    -7.99121785E-09
     7.41284330E-07    -4.78303524E-07    -5.27613789E-09     4.07134625E-07
     4.82984562E-08     1.42641687E-10    -1.00645905E-07     6.20177080E-09
     3.85748765E-10    -7.23291163E-07    -9.18555343E-06     4.31364215E-06
     6.57827793E-06    -2.43851819E-06     5.60414903E-07     1.02762554E-05
     2.68903925E-06    -4.15710587E-06    -2.64247435E-07     2.66497427E-06
    -2.14587073E-06    -9.87086659E-08     2.66289288E-07    -9.78165388E-07
     1.98057027E-07    -5.98029944E-08     3.21133997E-06    -2.33724680E-06
     3.43281582E-07     2.21472182E-06    -4.17002644E-07     9.38780000E-09
     1.36801524E-07    -2.20736753E-08     6.66764489E-09

                      Energy (a.u.) : -24.621788737873857
                       Error (a.u.) : 4.0842416089303555E-003
                    Variance (a.u.) : 0.16681029520118021

 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: 2s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 Ju  8.04750243E+00     6.30823139E-04     1.31671569E-04    -1.05069139E-04
     3.62068806E-05    -3.43026871E-06    -8.38448473E-07     2.21106764E-07
    -1.36627425E-08     1.94261299E-03     3.26669681E-04    -5.21181069E-04
     3.17921687E-04    -1.00549375E-04     1.56105971E-05    -9.72428041E-07
     6.23141449E-09 JX  6.87680075E+00    -1.07860484E-02     1.12052502E-03
    -1.41029634E-03     5.86389559E-04    -1.20073377E-05    -4.18100350E-05
     9.50395874E-06    -6.76946796E-07 Jf  6.91892303E+00    -9.68200745E-07
    -2.15404388E-06    -3.11412947E-07     3.19742089E-06    -5.24728118E-07
     1.16778373E-07     1.67553806E-06    -1.28865528E-06    -8.88928714E-07
    -5.01516517E-07     1.09086485E-06     4.91216501E-07    -1.04092450E-06
    -5.60137823E-08     7.29610257E-07    -1.95422147E-09    -7.91097421E-09
     7.34901382E-07    -4.77977518E-07    -5.36435798E-09     4.06662944E-07
     4.83007802E-08     1.56451353E-10    -1.00806259E-07     6.19156072E-09
     3.84259637E-10    -7.28716179E-07    -9.20858991E-06     4.30397420E-06
     6.58537585E-06    -2.44013899E-06     5.63799246E-07     1.03024478E-05
     2.69581845E-06    -4.17241111E-06    -2.40688392E-07     2.66755323E-06
    -2.14086522E-06    -9.73591610E-08     2.66401330E-07    -9.78061049E-07
     1.97926695E-07    -5.98875715E-08     3.20430213E-06    -2.33650040E-06
     3.39240744E-07     2.21584928E-06    -4.16918362E-07     9.41181371E-09
     1.36730675E-07    -2.20807590E-08     6.66291256E-09

                      Energy (a.u.) : -24.621786924574000
                       Error (a.u.) : 4.0614815057923009E-003
                    Variance (a.u.) : 0.16495632021892895

 Writing parameters to correlation.out.2.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 Ju  8.04411853E+00     6.42691800E-04     1.32690533E-04    -1.05129917E-04
     3.62198390E-05    -3.41791503E-06    -8.35044643E-07     2.21499466E-07
    -1.37377534E-08     1.95922028E-03     3.34384044E-04    -5.20315066E-04
     3.17957069E-04    -1.00518673E-04     1.56186585E-05    -9.71800241E-07
     6.03120247E-09 JX  6.86686803E+00    -1.07910614E-02     1.13884557E-03
    -1.40394780E-03     5.86118277E-04    -1.24150235E-05    -4.19108827E-05
     9.49583747E-06    -6.72133715E-07 Jf  6.91174496E+00    -9.62457874E-07
    -2.16040223E-06    -3.13132960E-07     3.20505598E-06    -5.25739543E-07
     1.17465972E-07     1.67941003E-06    -1.28665510E-06    -8.98785653E-07
    -4.94988925E-07     1.09291275E-06     4.92606315E-07    -1.04074748E-06
    -5.59401904E-08     7.29703547E-07    -1.89488623E-09    -7.84040668E-09
     7.29917802E-07    -4.77651421E-07    -5.42579175E-09     4.06023249E-07
     4.82882169E-08     1.65745967E-10    -1.00964854E-07     6.18051971E-09
     3.79175032E-10    -7.34465191E-07    -9.22929744E-06     4.29555619E-06
     6.59645659E-06    -2.44101222E-06     5.67186673E-07     1.03240773E-05
     2.70103477E-06    -4.17167302E-06    -2.21827865E-07     2.66970095E-06
    -2.13694217E-06    -9.62860342E-08     2.66501465E-07    -9.78179742E-07
     1.97799436E-07    -5.99601297E-08     3.19917549E-06    -2.33598104E-06
     3.35168386E-07     2.21660669E-06    -4.16855526E-07     9.43260410E-09
     1.36655771E-07    -2.20840400E-08     6.66197495E-09

                      Energy (a.u.) : -24.621821992324374
                       Error (a.u.) : 4.0680112058780081E-003
                    Variance (a.u.) : 0.16548715171149045

 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.
  DTVMC #1:   2.0613E-01 (optimized)
  DTVMC #2:   1.0241E-01 (optimized)
 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 #1 <level 1>        (%)  =  51.4090
 Acceptance ratio #2 <level 1>        (%)  =  53.7195
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.5507
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.8970
 Diffusion constant #1           (Bohr^2)  = 2.4959E-01
 Diffusion constant #2           (Bohr^2)  = 1.3315E-01
 Correlation time                 (steps)  = 1.4765E+00 +- 6.5667E-02
 Efficiency                  (au^-2 s^-1)  = 6.8171E+04
 No. of VMC steps per MPI process          = 2500

  Block average energies (au)

  Total energy                       (au) =         -24.627616319661
  Standard error                        +/-           0.003702726645

  Kinetic energy KEI (used in Total) (au) =          23.470794740369
  Standard error                        +/-           0.309267481352

  Kinetic energy TI                  (au) =          24.019362181052
  Standard error                        +/-           0.164135557695

  Kinetic energy FISQ                (au) =          24.567929621735
  Standard error                        +/-           0.118489364479

  Potential energy                   (au) =         -48.098411060029
  Standard error                        +/-           0.309069292377

  e-e interaction                    (au) =           7.646730581736
  Standard error                        +/-           0.027612486187

  e-n interaction                    (au) =         -55.745141641766
  Standard error                        +/-           0.317904328558

  Variance of local energy           (au) =           0.132465345333
  Standard error                        +/-           0.004089904019

  Maximum distance from origin       (au) =           8.693959667717


 Time taken in block    : : :        0.7500 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.627616319661 +/- 0.003702726645      No correction
 -24.627616319661 +/- 0.004499239350      Correlation time method
 -24.627616319660 +/- 0.004518302007      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.132465345333

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


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

 =========================================
 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 79 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              : 2500
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of -26.083296458762007 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                79
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :           292 KiB
 Vectors of size C              :           195 KiB
 Matrices of size P^2           :           300 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:           788 KiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Ju  8.0441185E+00*     6.42691800E-04     1.32690533E-04    -1.05129917E-04
     3.62198390E-05    -3.41791503E-06    -8.35044643E-07     2.21499466E-07
    -1.37377534E-08     1.95922028E-03     3.34384044E-04    -5.20315066E-04
     3.17957069E-04    -1.00518673E-04     1.56186585E-05    -9.71800241E-07
     6.03120247E-09 JX  6.8668680E+00*    -1.07910614E-02     1.13884557E-03
    -1.40394780E-03     5.86118277E-04    -1.24150235E-05    -4.19108827E-05
     9.49583747E-06    -6.72133715E-07 Jf  6.9117450E+00*    -9.62457874E-07
    -2.16040223E-06    -3.13132960E-07     3.20505598E-06    -5.25739543E-07
     1.17465972E-07     1.67941003E-06    -1.28665510E-06    -8.98785653E-07
    -4.94988925E-07     1.09291275E-06     4.92606315E-07    -1.04074748E-06
    -5.59401904E-08     7.29703547E-07    -1.89488623E-09    -7.84040668E-09
     7.29917802E-07    -4.77651421E-07    -5.42579175E-09     4.06023249E-07
     4.82882169E-08     1.65745967E-10    -1.00964854E-07     6.18051971E-09
     3.79175032E-10    -7.34465191E-07    -9.22929744E-06     4.29555619E-06
     6.59645659E-06    -2.44101222E-06     5.67186673E-07     1.03240773E-05
     2.70103477E-06    -4.17167302E-06    -2.21827865E-07     2.66970095E-06
    -2.13694217E-06    -9.62860342E-08     2.66501465E-07    -9.78179742E-07
     1.97799436E-07    -5.99601297E-08     3.19917549E-06    -2.33598104E-06
     3.35168386E-07     2.21660669E-06    -4.16855526E-07     9.43260410E-09
     1.36655771E-07    -2.20840400E-08     6.66197495E-09
    [*] : shallow parameters

                      Energy (a.u.) : -24.627616319660479
                       Error (a.u.) : 3.6392003477538218E-003
                    Variance (a.u.) : 0.13243779171091538

 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:
 Ju  8.02556434E+00     6.80015792E-04     1.27115212E-04    -1.05285477E-04
     3.64541328E-05    -3.34174297E-06    -8.21491484E-07     2.22783409E-07
    -1.38260530E-08     1.94741561E-03     3.28084289E-04    -5.19612707E-04
     3.18138780E-04    -1.00462700E-04     1.56290247E-05    -9.70663380E-07
     6.14248323E-09 JX  6.86356337E+00    -1.08412668E-02     1.16190159E-03
    -1.39156534E-03     5.86944890E-04    -1.26536723E-05    -4.20158400E-05
     9.46907457E-06    -6.76467972E-07 Jf  6.91477693E+00    -9.89025444E-07
    -2.15928003E-06    -3.08502751E-07     3.26179868E-06    -5.29883277E-07
     1.08646815E-07     1.68611546E-06    -1.28604301E-06    -8.93222838E-07
    -4.93385913E-07     1.09736569E-06     4.97818927E-07    -1.04126216E-06
    -5.57719180E-08     7.28323462E-07    -1.99542466E-09    -7.84487767E-09
     7.18908347E-07    -4.75810746E-07    -4.09549820E-09     4.05188466E-07
     4.83664958E-08     2.25040640E-10    -1.01067372E-07     6.20107628E-09
     3.98994164E-10    -7.13642044E-07    -9.25928473E-06     4.28399267E-06
     6.61189454E-06    -2.44280703E-06     5.65037152E-07     1.03262819E-05
     2.70573642E-06    -4.16401201E-06    -2.01708763E-07     2.67000880E-06
    -2.13557533E-06    -9.45777733E-08     2.66597016E-07    -9.77431805E-07
     1.97725013E-07    -6.01628086E-08     3.20244928E-06    -2.33587423E-06
     3.33254247E-07     2.21873730E-06    -4.16719210E-07     9.47095301E-09
     1.36896891E-07    -2.20619404E-08     6.64872455E-09

                      Energy (a.u.) : -24.629185451968159
                       Error (a.u.) : 3.6796845584446663E-003
                    Variance (a.u.) : 0.13540078449656118

 Writing parameters to correlation.out.3.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 Ju  8.02556434E+00     6.80015792E-04     1.27115212E-04    -1.05285477E-04
     3.64541328E-05    -3.34174297E-06    -8.21491484E-07     2.22783409E-07
    -1.38260530E-08     1.94741561E-03     3.28084289E-04    -5.19612707E-04
     3.18138780E-04    -1.00462700E-04     1.56290247E-05    -9.70663380E-07
     6.14248323E-09 JX  6.86356337E+00    -1.08412668E-02     1.16190159E-03
    -1.39156534E-03     5.86944890E-04    -1.26536723E-05    -4.20158400E-05
     9.46907457E-06    -6.76467972E-07 Jf  6.91477693E+00    -9.89025444E-07
    -2.15928003E-06    -3.08502751E-07     3.26179868E-06    -5.29883277E-07
     1.08646815E-07     1.68611546E-06    -1.28604301E-06    -8.93222838E-07
    -4.93385913E-07     1.09736569E-06     4.97818927E-07    -1.04126216E-06
    -5.57719180E-08     7.28323462E-07    -1.99542466E-09    -7.84487767E-09
     7.18908347E-07    -4.75810746E-07    -4.09549820E-09     4.05188466E-07
     4.83664958E-08     2.25040640E-10    -1.01067372E-07     6.20107628E-09
     3.98994164E-10    -7.13642044E-07    -9.25928473E-06     4.28399267E-06
     6.61189454E-06    -2.44280703E-06     5.65037152E-07     1.03262819E-05
     2.70573642E-06    -4.16401201E-06    -2.01708763E-07     2.67000880E-06
    -2.13557533E-06    -9.45777733E-08     2.66597016E-07    -9.77431805E-07
     1.97725013E-07    -6.01628086E-08     3.20244928E-06    -2.33587423E-06
     3.33254247E-07     2.21873730E-06    -4.16719210E-07     9.47095301E-09
     1.36896891E-07    -2.20619404E-08     6.64872455E-09

                      Energy (a.u.) : -24.629185451968159
                       Error (a.u.) : 3.6796845584446663E-003
                    Variance (a.u.) : 0.13540078449656118

 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.
  DTVMC #1:   2.0534E-01 (optimized)
  DTVMC #2:   1.1078E-01 (optimized)
 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 #1 <level 1>        (%)  =  51.3840
 Acceptance ratio #2 <level 1>        (%)  =  52.5885
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.5087
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.7530
 Diffusion constant #1           (Bohr^2)  = 2.4896E-01
 Diffusion constant #2           (Bohr^2)  = 1.4058E-01
 Correlation time                 (steps)  = 1.5205E+00 +- 6.8486E-02
 Efficiency                  (au^-2 s^-1)  = 6.7402E+04
 No. of VMC steps per MPI process          = 2500

  Block average energies (au)

  Total energy                       (au) =         -24.623157995138
  Standard error                        +/-           0.003747318941

  Kinetic energy KEI (used in Total) (au) =          25.144944292897
  Standard error                        +/-           0.330112237151

  Kinetic energy TI                  (au) =          25.002146196206
  Standard error                        +/-           0.260387450939

  Kinetic energy FISQ                (au) =          24.859348099515
  Standard error                        +/-           0.399209434727

  Potential energy                   (au) =         -49.768102288035
  Standard error                        +/-           0.329651971056

  e-e interaction                    (au) =           7.650600736951
  Standard error                        +/-           0.026918706753

  e-n interaction                    (au) =         -57.418703024986
  Standard error                        +/-           0.339725201599

  Variance of local energy           (au) =           0.133660404894
  Standard error                        +/-           0.004711434703

  Maximum distance from origin       (au) =           9.597657534842


 Time taken in block    : : :        0.7300 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.623157995138 +/- 0.003747318941      No correction
 -24.623157995138 +/- 0.004620839622      Correlation time method
 -24.623157995138 +/- 0.004642343030      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.133660404894

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


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

 =========================================
 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 79 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              : 2500
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of -26.085675415810304 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                79
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :           292 KiB
 Vectors of size C              :           195 KiB
 Matrices of size P^2           :           300 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:           788 KiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Ju  8.0255643E+00*     6.80015792E-04     1.27115212E-04    -1.05285477E-04
     3.64541328E-05    -3.34174297E-06    -8.21491484E-07     2.22783409E-07
    -1.38260530E-08     1.94741561E-03     3.28084289E-04    -5.19612707E-04
     3.18138780E-04    -1.00462700E-04     1.56290247E-05    -9.70663380E-07
     6.14248323E-09 JX  6.8635634E+00*    -1.08412668E-02     1.16190159E-03
    -1.39156534E-03     5.86944890E-04    -1.26536723E-05    -4.20158400E-05
     9.46907457E-06    -6.76467972E-07 Jf  6.9147769E+00*    -9.89025444E-07
    -2.15928003E-06    -3.08502751E-07     3.26179868E-06    -5.29883277E-07
     1.08646815E-07     1.68611546E-06    -1.28604301E-06    -8.93222838E-07
    -4.93385913E-07     1.09736569E-06     4.97818927E-07    -1.04126216E-06
    -5.57719180E-08     7.28323462E-07    -1.99542466E-09    -7.84487767E-09
     7.18908347E-07    -4.75810746E-07    -4.09549820E-09     4.05188466E-07
     4.83664958E-08     2.25040640E-10    -1.01067372E-07     6.20107628E-09
     3.98994164E-10    -7.13642044E-07    -9.25928473E-06     4.28399267E-06
     6.61189454E-06    -2.44280703E-06     5.65037152E-07     1.03262819E-05
     2.70573642E-06    -4.16401201E-06    -2.01708763E-07     2.67000880E-06
    -2.13557533E-06    -9.45777733E-08     2.66597016E-07    -9.77431805E-07
     1.97725013E-07    -6.01628086E-08     3.20244928E-06    -2.33587423E-06
     3.33254247E-07     2.21873730E-06    -4.16719210E-07     9.47095301E-09
     1.36896891E-07    -2.20619404E-08     6.64872455E-09
    [*] : shallow parameters

                      Energy (a.u.) : -24.623157995137841
                       Error (a.u.) : 3.6562935516811527E-003
                    Variance (a.u.) : 0.13368482536065179

 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:
 Ju  8.01924664E+00     6.84982946E-04     1.26902312E-04    -1.05969086E-04
     3.62567878E-05    -3.37767277E-06    -8.25259231E-07     2.23100998E-07
    -1.35104744E-08     1.94295340E-03     3.29318432E-04    -5.19158196E-04
     3.18240761E-04    -1.00433913E-04     1.56350100E-05    -9.69784939E-07
     6.23827695E-09 JX  6.86015913E+00    -1.08477541E-02     1.16416098E-03
    -1.39196735E-03     5.85840999E-04    -1.29887931E-05    -4.20686497E-05
     9.46766026E-06    -6.74060793E-07 Jf  6.91805296E+00    -9.97122552E-07
    -2.16421885E-06    -3.07287920E-07     3.29255234E-06    -5.30527075E-07
     1.04417902E-07     1.68161944E-06    -1.28566058E-06    -9.02692703E-07
    -5.00206316E-07     1.09805302E-06     4.99008161E-07    -1.04125675E-06
    -5.57563741E-08     7.28069384E-07    -2.04916057E-09    -7.86231550E-09
     7.15512559E-07    -4.75409492E-07    -4.48299362E-09     4.05075392E-07
     4.83620531E-08     2.21144281E-10    -1.01141661E-07     6.19695995E-09
     4.04160549E-10    -7.06971822E-07    -9.25744213E-06     4.28378827E-06
     6.60709952E-06    -2.44382390E-06     5.65708920E-07     1.03382261E-05
     2.70434856E-06    -4.16110901E-06    -1.92684365E-07     2.67086629E-06
    -2.13373006E-06    -9.43216372E-08     2.66621423E-07    -9.78043389E-07
     1.97627364E-07    -6.02005976E-08     3.20466206E-06    -2.33536538E-06
     3.32382290E-07     2.21916091E-06    -4.16706558E-07     9.46927426E-09
     1.36822845E-07    -2.20693252E-08     6.64643020E-09

                      Energy (a.u.) : -24.623413788663171
                       Error (a.u.) : 3.6493280357570443E-003
                    Variance (a.u.) : 0.13317595112562366

 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: 1s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 Ju  8.01709926E+00     6.86520014E-04     1.27031750E-04    -1.06080315E-04
     3.62140911E-05    -3.38681791E-06    -8.26443553E-07     2.23129636E-07
    -1.34332987E-08     1.94159378E-03     3.29876023E-04    -5.18980844E-04
     3.18274640E-04    -1.00425617E-04     1.56365035E-05    -9.69625171E-07
     6.24189647E-09 JX  6.85930869E+00    -1.08508424E-02     1.16518353E-03
    -1.39185413E-03     5.85572905E-04    -1.30764415E-05    -4.20823581E-05
     9.46748739E-06    -6.73321121E-07 Jf  6.91901053E+00    -9.99415578E-07
    -2.16587310E-06    -3.07148573E-07     3.29940899E-06    -5.31147190E-07
     1.02966677E-07     1.68045517E-06    -1.28527999E-06    -9.01137627E-07
    -5.02030163E-07     1.09817201E-06     4.99238608E-07    -1.04131671E-06
    -5.57587594E-08     7.27997903E-07    -2.05998913E-09    -7.86077835E-09
     7.15158362E-07    -4.75310280E-07    -4.49264720E-09     4.04998952E-07
     4.83570471E-08     2.19998071E-10    -1.01155643E-07     6.19773483E-09
     4.07320926E-10    -7.04611028E-07    -9.25742242E-06     4.28351900E-06
     6.60687380E-06    -2.44390937E-06     5.66103856E-07     1.03414244E-05
     2.70418269E-06    -4.15945237E-06    -1.89903981E-07     2.67110910E-06
    -2.13324163E-06    -9.42283459E-08     2.66628325E-07    -9.78153706E-07
     1.97609299E-07    -6.02050753E-08     3.20511458E-06    -2.33524071E-06
     3.32117402E-07     2.21928916E-06    -4.16701770E-07     9.46900480E-09
     1.36813253E-07    -2.20696490E-08     6.64666786E-09

                      Energy (a.u.) : -24.623431647309229
                       Error (a.u.) : 3.6508292172278451E-003
                    Variance (a.u.) : 0.13328553973364479

 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.
  DTVMC #1:   1.9167E-01 (optimized)
  DTVMC #2:   1.1751E-01 (optimized)
 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 #1 <level 1>        (%)  =  52.1811
 Acceptance ratio #2 <level 1>        (%)  =  51.6467
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.2956
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.8317
 Diffusion constant #1           (Bohr^2)  = 2.3933E-01
 Diffusion constant #2           (Bohr^2)  = 1.4579E-01
 Correlation time                 (steps)  = 3.8248E+00 +- 2.8637E-01
 Efficiency                  (au^-2 s^-1)  = 6.7757E+04
 No. of VMC steps per MPI process          = 2500

  Block average energies (au)

  Total energy                       (au) =         -24.622164844636
  Standard error                        +/-           0.003663785109

  Kinetic energy KEI (used in Total) (au) =          25.875430975328
  Standard error                        +/-           0.327782257509

  Kinetic energy TI                  (au) =          25.237362642437
  Standard error                        +/-           0.168007788123

  Kinetic energy FISQ                (au) =          24.599294309546
  Standard error                        +/-           0.080777000652

  Potential energy                   (au) =         -50.497595819964
  Standard error                        +/-           0.327558326751

  e-e interaction                    (au) =           7.675784004969
  Standard error                        +/-           0.026627841280

  e-n interaction                    (au) =         -58.173379824933
  Standard error                        +/-           0.335467703003

  Variance of local energy           (au) =           0.137810376066
  Standard error                        +/-           0.004394522948

  Maximum distance from origin       (au) =           8.494249917921


 Time taken in block    : : :        0.2800 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.622164844636 +/- 0.003663785109      No correction
 -24.622164844636 +/- 0.007165287142      Correlation time method
 -24.622164844637 +/- 0.007119224620      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -24.622164844637 +/-       0.007119224620
    stderr:      0.007119224620 +/-       0.000815960326
    errfac:      1.943133783371 +/-       0.222709657317
    N_corr:      3.775768900077 +/-       0.865509318033
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   3.663785E-03   5.182411E-05
            2   4.366992E-03   8.737480E-05
            4   5.054659E-03   1.430819E-04
            8   5.887999E-03   2.358977E-04
           16   6.364630E-03   3.611955E-04
           32   6.963280E-03   5.606622E-04
           64   7.119225E-03   8.159603E-04  *** BEST ***
          128   7.492351E-03   1.230696E-03
          256   6.667463E-03   1.592407E-03
          512   8.267419E-03   2.966755E-03
         1024   9.408578E-03   5.541352E-03
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 0.137810376066

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


 Total CASINO CPU time  : : :       25.0100 s
 Total CASINO real time : : :       25.0350 s


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2026/08/25 13:37:47.332

Job finished: Вт 25 авг 2026 13:37:47 +07
