CASINO v2.13.1291 [Mike Towler] (4 June 2026)
Running on vladimir-kubuntu [linuxpc-gcc-parallel.openblas]
Binary compiled in opt mode
Job started: Сб 11 июл 2026 22:11:09 +07
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                              Quantum Monte Carlo
                 CASINO v2.13.1291 [Mike Towler] (4 June 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 2026/07/11 22:11:09.904

 Running in parallel using 4 MPI processes.

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

 VMC/optimization input parameters
 =================================
 NEWRUN (start new run)                   :  T
 VMC_METHOD (choice of VMC algorithm)     :  1
 DTVMC (VMC time step)                    :  1.0000E-01
 OPT_DTVMC (VMC time-step optimization)   :  1
 VMC_NSTEP (num VMC steps)                :  1000000
 VMC_NCONFIG_WRITE (num configs to write) :  1000000
 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_USE_E_GUESS (use guess energy)        :  F
 EMIN_XI_VALUE (xi parameter)             :  1.0

 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     :  1430603976

 Initialized with seed derived from timer.

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

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

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

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

 Title: TITLE

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

 Total number of electrons                 :  4

 Basis set information

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

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

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

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

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

 Simulation cell : Finite (atomic/molecular geometry)

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


 Neighbour analysis of single atom not required.

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

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

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

 Geminal setup
 =============
 Using a pool of 55 orbitals.
 Percentage of non-zero geminal matrix elements: 1%
 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.
  Optimized DTVMC:  2.3132E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio         (%)  =  49.9283
 Diffusion constant  (Bohr^2)  = 7.2662E-02
 Correlation time     (steps)  = 1.5091E+00 +- 6.6766E-03
 Efficiency      (au^-2 s^-1)  = 4.1046E+03
 No. of VMC steps per process  = 250000

  Block average energies (au)

  Total energy                       (au) =         -14.575385755755
  Standard error                        +/-           0.001711675112

  Kinetic energy KEI (used in Total) (au) =          14.442797964107
  Standard error                        +/-           0.020173395886

  Kinetic energy TI                  (au) =          14.471528173722
  Standard error                        +/-           0.011190383033

  Kinetic energy FISQ                (au) =          14.500258383338
  Standard error                        +/-           0.009008777902

  Potential energy                   (au) =         -29.018183719863
  Standard error                        +/-           0.020247317969

  e-e interaction                    (au) =           4.358604286488
  Standard error                        +/-           0.002134349622

  e-n interaction                    (au) =         -33.376788006350
  Standard error                        +/-           0.020902819627

  Variance of local energy           (au) =           2.918718777577
  Standard error                        +/-           0.133129386598

  Maximum distance from origin       (au) =          13.620216900019


 Time taken in block    : : :       55.3100 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.575385755755 +/- 0.001711675112      No correction
 -14.575385755755 +/- 0.002102748517      Correlation time method
 -14.575385755756 +/- 0.002214941828      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 2.918718777577

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


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

 =========================================
 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                  : 250000
 Total number of configurations                        : 1000000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             76
 Number of configurations       :         250000
 -----------------------------------------------
 Electron positions             :       22.8 MiB
 Other energy buffers           :       1.90 MiB
 Local energies                 :        587 MiB
 NL2SOL work array (real)       :        602 MiB
 NL2SOL work array (int)        :          544 B
 -----------------------------------------------
 Total memory required          :       1.18 GiB
 -----------------------------------------------

 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.)  :   8.401899E-01
           Unreweighted mean energy (a.u.)  :  -1.471595E+01

 Computing derivatives.
 Done. [total CPU time: 23s]

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

 Current parameters:
 Ju  1.89589820E-05     1.50522557E-04    -1.17481553E-04     6.21246876E-05
    -1.68540902E-05     2.78103769E-06    -2.72783617E-07     1.16349155E-08
     7.97536509E-04     2.98893682E-04    -5.37377730E-04     4.23695127E-04
    -1.76352015E-04     3.93077137E-05    -4.41585513E-06     1.96557631E-07
 JX -1.28991324E-02     4.03082911E-05    -9.24599499E-04    -5.83451467E-04
     4.58297349E-04    -1.35965732E-04     1.92545163E-05    -1.08230748E-06
 Jf -3.09734170E-06    -3.14817757E-06    -4.99028770E-08     3.64783466E-06
    -1.20544427E-06     3.87201627E-07     1.64743070E-06    -9.27523591E-07
    -5.58353565E-07     1.26329257E-08     8.22669001E-07     6.57495652E-08
    -8.52206540E-07    -3.59648704E-08     6.28358794E-07     3.64116488E-08
    -4.45680236E-08     5.02035128E-07    -3.57528682E-07    -4.12309948E-08
     3.73076519E-07     3.72222462E-08     2.60882616E-10    -8.52710556E-08
    -9.18721405E-10     5.83665987E-09    -1.83483121E-06    -7.94591444E-06
     3.37735876E-06     4.67726785E-06    -1.83354243E-06     2.93147252E-07
     8.60712835E-06     2.30678728E-06    -3.08393346E-06     1.21152290E-07
     2.42356529E-06    -1.73042110E-06    -7.30125029E-07     3.58432195E-07
    -4.83789970E-07     8.51218326E-08    -2.73117048E-08     2.89084788E-06
    -2.24395287E-06     3.00237796E-07     2.27336318E-06    -4.12807173E-07
     2.73058330E-09     1.33151947E-07    -1.48430114E-08     3.46039702E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   8.401899E-01 ->   1.130019E-01
           Unreweighted mean energy (a.u.)  :  -1.471595E+01 ->  -1.467364E+01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 23s]

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

 Current parameters:
 Ju  3.40802371E-05     1.44725670E-04    -1.06719386E-04     5.41539355E-05
    -1.31545745E-05     1.74712749E-06    -1.28494632E-07     3.82686792E-09
     1.31607612E-03     2.72169239E-04    -5.32700199E-04     4.12045377E-04
    -1.71795563E-04     3.83753799E-05    -4.30761233E-06     1.91217802E-07
 JX -1.54314499E-02     3.90119428E-05    -1.04259089E-03    -4.91402741E-04
     3.89099733E-04    -1.20322132E-04     1.75324440E-05    -1.01875972E-06
 Jf -3.20696760E-06    -3.18150410E-06    -1.07360919E-07     4.08148932E-06
    -1.29624121E-06     4.36088392E-07     1.65087158E-06    -1.16300504E-06
    -5.40611226E-07    -5.16133789E-08     9.00054579E-07     1.78049568E-07
    -9.72800988E-07    -5.24601123E-08     7.71545146E-07     3.36440542E-08
    -4.85570568E-08     5.21465735E-07    -3.80182576E-07    -4.24432151E-08
     3.93938195E-07     4.78748122E-08     7.22911609E-10    -1.06908504E-07
     6.60546975E-10     6.19045092E-09    -1.96980636E-06    -7.72905990E-06
     3.36529396E-06     4.22343916E-06    -1.75796248E-06     2.80871302E-07
     8.38296828E-06     2.45162775E-06    -3.35844177E-06    -2.43228575E-08
     2.35886695E-06    -1.80000087E-06    -6.30734357E-07     3.57773162E-07
    -6.14939670E-07     9.19243564E-08    -2.79439147E-08     2.88121414E-06
    -2.19684272E-06     3.17529764E-07     2.23299191E-06    -4.15467961E-07
     2.79283259E-09     1.51031589E-07    -1.66965297E-08     3.58815499E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.130019E-01 ->   9.201365E-02
           Unreweighted mean energy (a.u.)  :  -1.467364E+01 ->  -1.467143E+01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 23s]

 Optimization monitor :
 ----------------------
 Function evaluations : 4
 NL2SOL iteration     : 3

 Current parameters:
 Ju  4.81991256E-05     1.45777684E-04    -1.06600901E-04     5.44722248E-05
    -1.35427684E-05     1.87293118E-06    -1.45909156E-07     4.70362395E-09
     1.55037076E-03     2.66780349E-04    -5.33289688E-04     4.11289720E-04
    -1.71797469E-04     3.84279470E-05    -4.31747080E-06     1.91824484E-07
 JX -1.58029144E-02     3.44347605E-05    -1.05091420E-03    -5.02350312E-04
     4.04482016E-04    -1.28514563E-04     1.90050809E-05    -1.11404308E-06
 Jf -2.91402717E-06    -3.13461333E-06    -1.47380914E-07     4.17573552E-06
    -1.32258284E-06     4.61607116E-07     1.68834787E-06    -1.14104464E-06
    -5.46203650E-07    -3.73477959E-08     8.85670472E-07     1.67886250E-07
    -9.59600422E-07    -5.08197987E-08     7.69668679E-07     3.37453615E-08
    -4.98449636E-08     5.26873651E-07    -3.87208494E-07    -3.74182114E-08
     3.95661420E-07     4.60019744E-08     6.84378165E-10    -1.07276151E-07
     8.05991970E-10     6.31964994E-09    -2.01322436E-06    -7.73467951E-06
     3.36098064E-06     4.25225569E-06    -1.77586347E-06     2.89677640E-07
     8.38876862E-06     2.43078437E-06    -3.47911105E-06    -7.69299443E-08
     2.35249282E-06    -1.79580540E-06    -6.44647654E-07     3.52110515E-07
    -5.95963245E-07     8.84795840E-08    -2.76563681E-08     2.91067550E-06
    -2.20619956E-06     3.28794976E-07     2.23263542E-06    -4.10269484E-07
     2.64069845E-09     1.47421953E-07    -1.60214203E-08     3.44586402E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   9.201365E-02 ->   6.753568E-02
           Unreweighted mean energy (a.u.)  :  -1.467143E+01 ->  -1.465339E+01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 22s]

 Optimization monitor :
 ----------------------
 Function evaluations : 5
 NL2SOL iteration     : 4

 Current parameters:
 Ju  6.20118919E-05     1.44033422E-04    -1.06601378E-04     5.38750026E-05
    -1.32222920E-05     1.79092431E-06    -1.34180219E-07     3.98934937E-09
     1.61472240E-03     2.66005774E-04    -5.33214992E-04     4.11337025E-04
    -1.72124425E-04     3.85415689E-05    -4.33223144E-06     1.92505251E-07
 JX -1.57753861E-02     3.05095209E-05    -1.04020045E-03    -5.19341897E-04
     4.15988203E-04    -1.31163311E-04     1.92252844E-05    -1.12035606E-06
 Jf -2.75185937E-06    -3.03844544E-06    -1.80804219E-07     4.06999677E-06
    -1.28429622E-06     4.49722694E-07     1.63047151E-06    -1.13033493E-06
    -5.59976931E-07    -4.08640929E-08     8.80228227E-07     1.68593212E-07
    -9.59550545E-07    -4.97500823E-08     7.63004020E-07     3.22045709E-08
    -4.84387558E-08     5.22005047E-07    -3.79924681E-07    -3.92250970E-08
     3.92149620E-07     4.62183574E-08     6.33339424E-10    -1.05511752E-07
     8.07795757E-10     6.16668009E-09    -2.03205088E-06    -7.76627296E-06
     3.37881837E-06     4.33570273E-06    -1.80757839E-06     2.95643849E-07
     8.40218247E-06     2.43128762E-06    -3.51217069E-06    -7.60272643E-08
     2.32530887E-06    -1.80039281E-06    -6.33834683E-07     3.49451842E-07
    -5.97312470E-07     9.02297178E-08    -2.79650282E-08     2.91571761E-06
    -2.20416770E-06     3.33231460E-07     2.22204816E-06    -4.07285746E-07
     2.56075716E-09     1.45866486E-07    -1.60882904E-08     3.48378161E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   6.753568E-02 ->   6.073282E-02
           Unreweighted mean energy (a.u.)  :  -1.465339E+01 ->  -1.464857E+01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 22s]

 Optimization monitor :
 ----------------------
 Function evaluations : 6
 NL2SOL iteration     : 5

 Current parameters:
 Ju  7.42942058E-05     1.43733216E-04    -1.06542830E-04     5.36338753E-05
    -1.30705375E-05     1.74713660E-06    -1.28071228E-07     3.66130899E-09
     1.62540101E-03     2.65868151E-04    -5.33195561E-04     4.11429908E-04
    -1.72269800E-04     3.85894876E-05    -4.33850127E-06     1.92805480E-07
 JX -1.57852270E-02     2.65183781E-05    -1.03787667E-03    -5.20357731E-04
     4.15630120E-04    -1.30383467E-04     1.90190582E-05    -1.10496108E-06
 Jf -2.73685988E-06    -3.02429778E-06    -2.09741259E-07     4.04801550E-06
    -1.27557454E-06     4.45834243E-07     1.62253098E-06    -1.13089146E-06
    -5.60513638E-07    -4.37743394E-08     8.81941203E-07     1.68211875E-07
    -9.59943379E-07    -4.98998501E-08     7.61780484E-07     3.20311439E-08
    -4.81115262E-08     5.20495936E-07    -3.78133155E-07    -4.00125195E-08
     3.91592997E-07     4.63310103E-08     6.48898000E-10    -1.05155722E-07
     7.84675679E-10     6.13411101E-09    -2.03805905E-06    -7.77837087E-06
     3.38629886E-06     4.36250704E-06    -1.81637133E-06     2.96913297E-07
     8.40591447E-06     2.43217716E-06    -3.51839801E-06    -7.28626975E-08
     2.31552865E-06    -1.80189172E-06    -6.29945639E-07     3.48741875E-07
    -5.99094690E-07     9.11314977E-08    -2.80759917E-08     2.91604407E-06
    -2.20290661E-06     3.34278181E-07     2.21855092E-06    -4.06379217E-07
     2.53731754E-09     1.45453505E-07    -1.61535306E-08     3.50521334E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   6.073282E-02 ->   5.708152E-02
           Unreweighted mean energy (a.u.)  :  -1.464857E+01 ->  -1.464578E+01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 22s]

 Optimization monitor :
 ----------------------
 Function evaluations : 7
 NL2SOL iteration     : 6

 Current parameters:
 Ju  8.51890602E-05     1.43654910E-04    -1.06624479E-04     5.36332072E-05
    -1.30608979E-05     1.74468305E-06    -1.27781640E-07     3.65077618E-09
     1.61780785E-03     2.66079830E-04    -5.33333137E-04     4.11661132E-04
    -1.72396691E-04     3.86221612E-05    -4.34234789E-06     1.92974273E-07
 JX -1.57295449E-02     2.37122499E-05    -1.03303033E-03    -5.21513481E-04
     4.16096531E-04    -1.30179605E-04     1.89456363E-05    -1.09882364E-06
 Jf -2.72571341E-06    -3.01557817E-06    -2.34545985E-07     4.03529181E-06
    -1.27092750E-06     4.43890295E-07     1.61742107E-06    -1.12964448E-06
    -5.61365071E-07    -4.44548147E-08     8.81801193E-07     1.67794936E-07
    -9.59613148E-07    -4.98258413E-08     7.60517360E-07     3.19495728E-08
    -4.79416142E-08     5.19774310E-07    -3.77245767E-07    -4.02905825E-08
     3.91203514E-07     4.63399647E-08     6.47502443E-10    -1.04900452E-07
     7.70995022E-10     6.11681403E-09    -2.03799325E-06    -7.78552603E-06
     3.39185940E-06     4.37922096E-06    -1.82265181E-06     2.98288069E-07
     8.40913862E-06     2.43224854E-06    -3.51508562E-06    -6.84749779E-08
     2.31259667E-06    -1.80463954E-06    -6.29611580E-07     3.48754718E-07
    -5.97794705E-07     9.15088152E-08    -2.81565144E-08     2.91455119E-06
    -2.20207368E-06     3.34058202E-07     2.21852667E-06    -4.06301273E-07
     2.53703970E-09     1.45047096E-07    -1.61694767E-08     3.51844719E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   5.708152E-02 ->   5.414046E-02
           Unreweighted mean energy (a.u.)  :  -1.464578E+01 ->  -1.464366E+01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 22s]

 Optimization monitor :
 ----------------------
 Function evaluations : 8
 NL2SOL iteration     : 7

 Current parameters:
 Ju  9.48012528E-05     1.43610013E-04    -1.06745426E-04     5.36788263E-05
    -1.30705317E-05     1.74696835E-06    -1.28122491E-07     3.67365798E-09
     1.60455216E-03     2.66374565E-04    -5.33446591E-04     4.11899417E-04
    -1.72511247E-04     3.86503383E-05    -4.34565507E-06     1.93120129E-07
 JX -1.56666817E-02     2.20194271E-05    -1.02844261E-03    -5.22499674E-04
     4.16564409E-04    -1.30035931E-04     1.88927012E-05    -1.09431163E-06
 Jf -2.72156642E-06    -3.00975475E-06    -2.55925262E-07     4.02412146E-06
    -1.26727410E-06     4.42127876E-07     1.61279217E-06    -1.12852576E-06
    -5.61937642E-07    -4.48815738E-08     8.81579980E-07     1.67293461E-07
    -9.59324016E-07    -4.97410667E-08     7.59395744E-07     3.18934671E-08
    -4.78036778E-08     5.19028182E-07    -3.76339533E-07    -4.05917345E-08
     3.90826077E-07     4.63478670E-08     6.44959608E-10    -1.04666228E-07
     7.55511618E-10     6.10325069E-09    -2.03664877E-06    -7.79186707E-06
     3.39665705E-06     4.39395791E-06    -1.82820224E-06     2.99532253E-07
     8.41244463E-06     2.43194402E-06    -3.50893765E-06    -6.35665318E-08
     2.31122495E-06    -1.80718632E-06    -6.30011961E-07     3.48936251E-07
    -5.95919122E-07     9.17897501E-08    -2.82291672E-08     2.91272470E-06
    -2.20142489E-06     3.33528510E-07     2.21915708E-06    -4.06400712E-07
     2.54089461E-09     1.44668490E-07    -1.61801494E-08     3.53087983E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   5.414046E-02 ->   5.206751E-02
           Unreweighted mean energy (a.u.)  :  -1.464366E+01 ->  -1.464213E+01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 22s]

 Optimization monitor :
 ----------------------
 Function evaluations : 9
 NL2SOL iteration     : 8

 Current parameters:
 Ju  1.03248496E-04     1.43608378E-04    -1.06866739E-04     5.37456019E-05
    -1.30926084E-05     1.75265911E-06    -1.28944004E-07     3.72376920E-09
     1.59034219E-03     2.66673227E-04    -5.33557353E-04     4.12124099E-04
    -1.72611235E-04     3.86741247E-05    -4.34842177E-06     1.93242013E-07
 JX -1.56046120E-02     2.13115952E-05    -1.02421170E-03    -5.23311442E-04
     4.16991999E-04    -1.29938548E-04     1.88549496E-05    -1.09098160E-06
 Jf -2.71924587E-06    -3.00588128E-06    -2.74340229E-07     4.01624573E-06
    -1.26477991E-06     4.40851405E-07     1.60956608E-06    -1.12761401E-06
    -5.62238917E-07    -4.50733503E-08     8.81369387E-07     1.66808543E-07
    -9.59063255E-07    -4.96647868E-08     7.58537620E-07     3.18647494E-08
    -4.77096406E-08     5.18446093E-07    -3.75656063E-07    -4.08228905E-08
     3.90558335E-07     4.63440899E-08     6.42555547E-10    -1.04490758E-07
     7.42700588E-10     6.09427380E-09    -2.03497131E-06    -7.79703660E-06
     3.40063767E-06     4.40596264E-06    -1.83274511E-06     3.00565685E-07
     8.41527829E-06     2.43155112E-06    -3.50226375E-06    -5.89541046E-08
     2.31065416E-06    -1.80949221E-06    -6.30733070E-07     3.49177990E-07
    -5.93973158E-07     9.19926815E-08    -2.82882324E-08     2.91087018E-06
    -2.20086796E-06     3.32908692E-07     2.22004688E-06    -4.06572581E-07
     2.54656448E-09     1.44337158E-07    -1.61858401E-08     3.54114322E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   5.206751E-02 ->   5.054237E-02
           Unreweighted mean energy (a.u.)  :  -1.464213E+01 ->  -1.464095E+01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 22s]

 Optimization monitor :
 ----------------------
 Function evaluations : 10
 NL2SOL iteration     : 9

 Current parameters:
 Ju  1.10654999E-04     1.43629511E-04    -1.06985027E-04     5.38229616E-05
    -1.31217546E-05     1.76037313E-06    -1.30056589E-07     3.79053741E-09
     1.57667001E-03     2.66954128E-04    -5.33662306E-04     4.12332919E-04
    -1.72701413E-04     3.86953054E-05    -4.35088409E-06     1.93351210E-07
 JX -1.55461696E-02     2.14230051E-05    -1.02031458E-03    -5.24036665E-04
     4.17411804E-04    -1.29880091E-04     1.88281405E-05    -1.08847398E-06
 Jf -2.71760486E-06    -3.00303078E-06    -2.90186997E-07     4.01034878E-06
    -1.26296780E-06     4.39886116E-07     1.60714888E-06    -1.12683144E-06
    -5.62414606E-07    -4.51250808E-08     8.81167469E-07     1.66360130E-07
    -9.58844095E-07    -4.95918528E-08     7.57873603E-07     3.18457953E-08
    -4.76411537E-08     5.17982578E-07    -3.75125487E-07    -4.10049133E-08
     3.90370501E-07     4.63323929E-08     6.40159773E-10    -1.04355816E-07
     7.32762074E-10     6.08785244E-09    -2.03324400E-06    -7.80147884E-06
     3.40410167E-06     4.41633255E-06    -1.83668490E-06     3.01478876E-07
     8.41779616E-06     2.43109129E-06    -3.49582052E-06    -5.47426854E-08
     2.31044849E-06    -1.81157146E-06    -6.31598980E-07     3.49428358E-07
    -5.92025236E-07     9.21439476E-08    -2.83373531E-08     2.90913361E-06
    -2.20039839E-06     3.32294671E-07     2.22102001E-06    -4.06762304E-07
     2.55260169E-09     1.44032131E-07    -1.61874649E-08     3.54963763E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   5.054237E-02 ->   4.942050E-02
           Unreweighted mean energy (a.u.)  :  -1.464095E+01 ->  -1.464003E+01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 23s]

 Optimization monitor :
 ----------------------
 Function evaluations : 11
 NL2SOL iteration     : 10

 Current parameters:
 Ju  1.17137816E-04     1.43666622E-04    -1.07098751E-04     5.39063541E-05
    -1.31555500E-05     1.76943643E-06    -1.31362702E-07     3.86834599E-09
     1.56398147E-03     2.67210322E-04    -5.33761959E-04     4.12525143E-04
    -1.72782962E-04     3.87143343E-05    -4.35310021E-06     1.93450300E-07
 JX -1.54921791E-02     2.21950357E-05    -1.01673958E-03    -5.24687490E-04
     4.17814256E-04    -1.29848462E-04     1.88090637E-05    -1.08655653E-06
 Jf -2.71637072E-06    -3.00091783E-06    -3.03809694E-07     4.00597235E-06
    -1.26165887E-06     4.39161327E-07     1.60535489E-06    -1.12617530E-06
    -5.62506097E-07    -4.50870552E-08     8.80989004E-07     1.65965236E-07
    -9.58672987E-07    -4.95245964E-08     7.57374552E-07     3.18326428E-08
    -4.75915740E-08     5.17621199E-07    -3.74724255E-07    -4.11457286E-08
     3.90248191E-07     4.63164091E-08     6.37866820E-10    -1.04254913E-07
     7.25440506E-10     6.08328103E-09    -2.03151034E-06    -7.80530485E-06
     3.40714529E-06     4.42537133E-06    -1.84012233E-06     3.02290421E-07
     8.42002248E-06     2.43059736E-06    -3.48983623E-06    -5.09531190E-08
     2.31044128E-06    -1.81344558E-06    -6.32521324E-07     3.49670258E-07
    -5.90140186E-07     9.22577743E-08    -2.83783711E-08     2.90754084E-06
    -2.19999165E-06     3.31712416E-07     2.22199884E-06    -4.06951036E-07
     2.55854882E-09     1.43750709E-07    -1.61861401E-08     3.55665182E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   4.942050E-02 ->   4.859497E-02
           Unreweighted mean energy (a.u.)  :  -1.464003E+01 ->  -1.463932E+01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 24s]

 NL2SOL return code : 10
 Exceeded OPT_MAXITER iterations.

 Optimization halted: minimum not reached within target accuracy.

 Iterations           : 10
 Function evaluations : 22
 Variance reduced to  : 0.48594974E-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:  2.0111E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  51.5398
 Acceptance ratio <levels 1-2>     (%)  =  50.0687
 Diffusion constant           (Bohr^2)  = 6.2986E-02
 Correlation time              (steps)  = 1.8596E+00 +- 9.1682E-03
 Efficiency               (au^-2 s^-1)  = 2.3401E+05
 No. of VMC steps per MPI process       = 250000

  Block average energies (au)

  Total energy                       (au) =         -14.651386458457
  Standard error                        +/-           0.000192338872

  Kinetic energy KEI (used in Total) (au) =          14.550844528210
  Standard error                        +/-           0.020458995825

  Kinetic energy TI                  (au) =          14.578003079749
  Standard error                        +/-           0.013165156418

  Kinetic energy FISQ                (au) =          14.605161631288
  Standard error                        +/-           0.016706784593

  Potential energy                   (au) =         -29.202230986667
  Standard error                        +/-           0.020442767954

  e-e interaction                    (au) =           4.317564000293
  Standard error                        +/-           0.001965980289

  e-n interaction                    (au) =         -33.519794986960
  Standard error                        +/-           0.021054555815

  Variance of local energy           (au) =           0.037016475484
  Standard error                        +/-           0.000242703871

  Maximum distance from origin       (au) =          13.068195700449


 Time taken in block    : : :       62.0800 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.651386458457 +/- 0.000192338872      No correction
 -14.651386458457 +/- 0.000262288958      Correlation time method
 -14.651386458457 +/- 0.000314687792      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.037016475484

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


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

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

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

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

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

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 4
 Number of configurations per MPI process              : 250000
 Total number of configurations                        : 1000000

 Stored VMC result suggests minimum energy of -15.420973315956942 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                89
 No. of configurations (C)      :           1000000
 ---------------------------------------------------
 Configuration storage          :          22.8 MiB
 Vectors of size C              :          19.0 MiB
 Matrices of size P^2           :           379 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          42.3 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 GP -1.89700000E-01     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 Ju  8.0000000E+00*     1.17137816E-04
     1.43666622E-04    -1.07098751E-04     5.39063541E-05    -1.31555500E-05
     1.76943643E-06    -1.31362702E-07     3.86834599E-09     1.56398147E-03
     2.67210322E-04    -5.33761959E-04     4.12525143E-04    -1.72782962E-04
     3.87143343E-05    -4.35310021E-06     1.93450300E-07 JX  7.0000000E+00*
    -1.54921791E-02     2.21950357E-05    -1.01673958E-03    -5.24687490E-04
     4.17814256E-04    -1.29848462E-04     1.88090637E-05    -1.08655653E-06
 Jf  7.0000000E+00*    -2.71637072E-06    -3.00091783E-06    -3.03809694E-07
     4.00597235E-06    -1.26165887E-06     4.39161327E-07     1.60535489E-06
    -1.12617530E-06    -5.62506097E-07    -4.50870552E-08     8.80989004E-07
     1.65965236E-07    -9.58672987E-07    -4.95245964E-08     7.57374552E-07
     3.18326428E-08    -4.75915740E-08     5.17621199E-07    -3.74724255E-07
    -4.11457286E-08     3.90248191E-07     4.63164091E-08     6.37866820E-10
    -1.04254913E-07     7.25440506E-10     6.08328103E-09    -2.03151034E-06
    -7.80530485E-06     3.40714529E-06     4.42537133E-06    -1.84012233E-06
     3.02290421E-07     8.42002248E-06     2.43059736E-06    -3.48983623E-06
    -5.09531190E-08     2.31044128E-06    -1.81344558E-06    -6.32521324E-07
     3.49670258E-07    -5.90140186E-07     9.22577743E-08    -2.83783711E-08
     2.90754084E-06    -2.19999165E-06     3.31712416E-07     2.22199884E-06
    -4.06951036E-07     2.55854882E-09     1.43750709E-07    -1.61861401E-08
     3.55665182E-09
    [*] : shallow parameters

                      Energy (a.u.) : -14.651386458456722
                       Error (a.u.) : 1.9239671437505513E-004
                    Variance (a.u.) : 3.7016495702316542E-002

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

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

 Optimizing manipulation constant.
  [CPU time: 1m9s elapsed, 58s remaining]
  Succeeded.
 Done. [total CPU time: 2m7s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 GP -1.09876618E-01    -8.34543392E-02    -5.21118069E-02     1.03524075E-02
     1.54073827E-02    -8.60930772E-03     2.24041888E-04     2.22787250E-04
     8.84993732E-05     4.20865857E-05 Ju  7.95477641E+00     2.52716246E-04
     1.39837289E-04    -1.05993930E-04     5.30338272E-05    -1.32419065E-05
     1.79938276E-06    -1.26414165E-07     2.37291964E-10     1.69020950E-03
     3.22819401E-04    -5.27508019E-04     4.11798641E-04    -1.72745107E-04
     3.87449110E-05    -4.35021671E-06     1.92466047E-07 JX  6.96747388E+00
    -1.50913763E-02     1.05663515E-04    -9.75850864E-04    -5.21982162E-04
     4.17563020E-04    -1.29821721E-04     1.88254868E-05    -1.09319641E-06
 Jf  6.95922574E+00    -2.82235074E-06    -3.10189856E-06    -3.37784925E-07
     4.01542217E-06    -1.27763975E-06     4.36033676E-07     1.63082182E-06
    -1.12052770E-06    -5.87015671E-07    -5.35951852E-08     8.64031897E-07
     1.51508512E-07    -9.56128502E-07    -4.98705825E-08     7.62366728E-07
     3.13420543E-08    -4.64269687E-08     5.24191446E-07    -3.78667520E-07
    -3.54724429E-08     3.95408905E-07     4.61098853E-08     4.22285225E-10
    -1.05920433E-07     7.43255133E-10     6.01903002E-09    -1.89317687E-06
    -7.75438508E-06     3.41008929E-06     4.44286931E-06    -1.74535108E-06
     3.03248508E-07     8.47904395E-06     2.39502748E-06    -3.35018613E-06
     3.10411322E-08     2.33231016E-06    -1.82275135E-06    -6.27792652E-07
     3.50047587E-07    -5.94049904E-07     9.16571738E-08    -2.92367194E-08
     2.83743242E-06    -2.20787216E-06     3.19102081E-07     2.21300389E-06
    -4.07453940E-07     2.47025032E-09     1.42912613E-07    -1.60483555E-08
     3.75813528E-09

                      Energy (a.u.) : -14.666113086354475
                       Error (a.u.) : 2.0161824729193355E-004
                    Variance (a.u.) : 4.0649917641071266E-002

 Writing parameters to correlation.out.2.

 Computing derivatives.
  [CPU time: 1m elapsed, 12s remaining]
 Done. [total CPU time: 1m12s]

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

 Optimizing manipulation constant.
  [CPU time: 1m10s elapsed, 58s remaining]
  Succeeded.
 Done. [total CPU time: 2m7s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 GP -1.09922089E-01    -8.34416375E-02    -5.21439649E-02     1.03924316E-02
     1.54024360E-02    -8.73138041E-03     2.27542597E-04     2.11474010E-04
     7.66212090E-05     6.11659951E-05 Ju  7.95480461E+00     2.52770399E-04
     1.39871330E-04    -1.05990378E-04     5.30340539E-05    -1.32419522E-05
     1.79935538E-06    -1.26423050E-07     2.34952864E-10     1.69023191E-03
     3.22839502E-04    -5.27503478E-04     4.11799279E-04    -1.72745028E-04
     3.87449191E-05    -4.35021622E-06     1.92465991E-07 JX  6.96740002E+00
    -1.50912317E-02     1.05766295E-04    -9.75827541E-04    -5.21978264E-04
     4.17563577E-04    -1.29821674E-04     1.88254792E-05    -1.09320193E-06
 Jf  6.95925398E+00    -2.82239126E-06    -3.10198707E-06    -3.37801829E-07
     4.01539906E-06    -1.27764225E-06     4.36035581E-07     1.63072911E-06
    -1.12052464E-06    -5.87101509E-07    -5.36564889E-08     8.64017010E-07
     1.51491488E-07    -9.56130028E-07    -4.98709643E-08     7.62366085E-07
     3.13422215E-08    -4.64265547E-08     5.24174879E-07    -3.78675157E-07
    -3.54745680E-08     3.95407360E-07     4.61095214E-08     4.22246748E-10
    -1.05920313E-07     7.43359294E-10     6.01916302E-09    -1.89319758E-06
    -7.75442042E-06     3.41007459E-06     4.44280124E-06    -1.74536388E-06
     3.03240606E-07     8.47899967E-06     2.39502866E-06    -3.35023981E-06
     3.10166061E-08     2.33230107E-06    -1.82276482E-06    -6.27794838E-07
     3.50047191E-07    -5.94052432E-07     9.16568161E-08    -2.92369053E-08
     2.83741624E-06    -2.20787676E-06     3.19099142E-07     2.21300192E-06
    -4.07454252E-07     2.47019211E-09     1.42912268E-07    -1.60483991E-08
     3.75811583E-09

                      Energy (a.u.) : -14.666114528117639
                       Error (a.u.) : 2.0151771390124800E-004
                    Variance (a.u.) : 4.0609389015985244E-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:  1.9967E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  50.8755
 Acceptance ratio <levels 1-2>     (%)  =  49.8021
 Diffusion constant           (Bohr^2)  = 6.2025E-02
 Correlation time              (steps)  = 1.6217E+00 +- 7.6064E-03
 Efficiency               (au^-2 s^-1)  = 3.4298E+05
 No. of VMC steps per MPI process       = 250000

  Block average energies (au)

  Total energy                       (au) =         -14.666308512595
  Standard error                        +/-           0.000170707316

  Kinetic energy KEI (used in Total) (au) =          14.722098199580
  Standard error                        +/-           0.020868259256

  Kinetic energy TI                  (au) =          14.695209343407
  Standard error                        +/-           0.011194042705

  Kinetic energy FISQ                (au) =          14.668320487234
  Standard error                        +/-           0.008352959893

  Potential energy                   (au) =         -29.388406712175
  Standard error                        +/-           0.020857519259

  e-e interaction                    (au) =           4.383157582047
  Standard error                        +/-           0.002026349654

  e-n interaction                    (au) =         -33.771564294222
  Standard error                        +/-           0.021474360466

  Variance of local energy           (au) =           0.029106461042
  Standard error                        +/-           0.000278890274

  Maximum distance from origin       (au) =          12.061227866268


 Time taken in block    : : :       61.7701 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.666308512595 +/- 0.000170707316      No correction
 -14.666308512595 +/- 0.000217385827      Correlation time method
 -14.666308512595 +/- 0.000222231355      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.029106461042

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


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

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

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

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

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

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 4
 Number of configurations per MPI process              : 250000
 Total number of configurations                        : 1000000

 Stored VMC result suggests minimum energy of -15.348732915697632 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                89
 No. of configurations (C)      :           1000000
 ---------------------------------------------------
 Configuration storage          :          22.8 MiB
 Vectors of size C              :          19.0 MiB
 Matrices of size P^2           :           379 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          42.3 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 GP -1.09922089E-01    -8.34416375E-02    -5.21439649E-02     1.03924316E-02
     1.54024360E-02    -8.73138041E-03     2.27542597E-04     2.11474010E-04
     7.66212090E-05     6.11659951E-05 Ju  7.9548046E+00*     2.52770399E-04
     1.39871330E-04    -1.05990378E-04     5.30340539E-05    -1.32419522E-05
     1.79935538E-06    -1.26423050E-07     2.34952864E-10     1.69023191E-03
     3.22839502E-04    -5.27503478E-04     4.11799279E-04    -1.72745028E-04
     3.87449191E-05    -4.35021622E-06     1.92465991E-07 JX  6.9674000E+00*
    -1.50912317E-02     1.05766295E-04    -9.75827541E-04    -5.21978264E-04
     4.17563577E-04    -1.29821674E-04     1.88254792E-05    -1.09320193E-06
 Jf  6.9592540E+00*    -2.82239126E-06    -3.10198707E-06    -3.37801829E-07
     4.01539906E-06    -1.27764225E-06     4.36035581E-07     1.63072911E-06
    -1.12052464E-06    -5.87101509E-07    -5.36564889E-08     8.64017010E-07
     1.51491488E-07    -9.56130028E-07    -4.98709643E-08     7.62366085E-07
     3.13422215E-08    -4.64265547E-08     5.24174879E-07    -3.78675157E-07
    -3.54745680E-08     3.95407360E-07     4.61095214E-08     4.22246748E-10
    -1.05920313E-07     7.43359294E-10     6.01916302E-09    -1.89319758E-06
    -7.75442042E-06     3.41007459E-06     4.44280124E-06    -1.74536388E-06
     3.03240606E-07     8.47899967E-06     2.39502866E-06    -3.35023981E-06
     3.10166061E-08     2.33230107E-06    -1.82276482E-06    -6.27794838E-07
     3.50047191E-07    -5.94052432E-07     9.16568161E-08    -2.92369053E-08
     2.83741624E-06    -2.20787676E-06     3.19099142E-07     2.21300192E-06
    -4.07454252E-07     2.47019211E-09     1.42912268E-07    -1.60483991E-08
     3.75811583E-09
    [*] : shallow parameters

                      Energy (a.u.) : -14.666308512594854
                       Error (a.u.) : 1.7060610077569414E-004
                    Variance (a.u.) : 2.9106441621886303E-002

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

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

 Optimizing manipulation constant.
  [CPU time: 1m9s elapsed, 58s remaining]
  Succeeded.
 Done. [total CPU time: 2m7s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 GP -1.19077133E-01    -7.35778845E-02    -5.69559153E-02     1.18694576E-02
     1.17233800E-02    -5.61953988E-03     6.76588476E-04    -7.13090139E-04
    -1.20622126E-04     2.89758174E-04 Ju  7.82750551E+00     4.01862089E-04
     1.42041490E-04    -1.04658508E-04     5.25456642E-05    -1.32958934E-05
     1.82022828E-06    -1.20562216E-07    -5.62945004E-10     1.64573722E-03
     3.51889355E-04    -5.25876417E-04     4.11031174E-04    -1.72760674E-04
     3.87523663E-05    -4.34931615E-06     1.92916967E-07 JX  6.89691579E+00
    -1.46515988E-02     1.99583180E-04    -9.65470190E-04    -5.22922504E-04
     4.17167247E-04    -1.29792150E-04     1.88313231E-05    -1.10511715E-06
 Jf  6.93800921E+00    -2.95173330E-06    -3.16381054E-06    -3.49844929E-07
     3.97952677E-06    -1.26625492E-06     4.35019322E-07     1.68006826E-06
    -1.11751503E-06    -5.99883496E-07    -7.30909666E-08     8.56331242E-07
     1.47184520E-07    -9.56274109E-07    -5.00143512E-08     7.57129159E-07
     3.09773708E-08    -4.58741983E-08     5.16358981E-07    -3.78722147E-07
    -2.82071945E-08     3.97264982E-07     4.60530955E-08     3.31853672E-10
    -1.06742639E-07     9.60129675E-10     5.92917125E-09    -1.78887626E-06
    -7.70287249E-06     3.42400980E-06     4.38097939E-06    -1.70072277E-06
     2.96538215E-07     8.53684926E-06     2.38084386E-06    -3.19805517E-06
     6.23737611E-08     2.34882186E-06    -1.82196552E-06    -6.23915547E-07
     3.49998672E-07    -5.91109374E-07     9.16923088E-08    -2.98070432E-08
     2.81194923E-06    -2.20897986E-06     3.17691407E-07     2.20839858E-06
    -4.07758183E-07     2.28266997E-09     1.43015131E-07    -1.59886946E-08
     3.80548465E-09

                      Energy (a.u.) : -14.666633191148705
                       Error (a.u.) : 1.6793658639055337E-004
                    Variance (a.u.) : 2.8202697048511798E-002

 Writing parameters to correlation.out.3.

 Computing derivatives.
  [CPU time: 1m elapsed, 12s remaining]
 Done. [total CPU time: 1m12s]

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

 Optimizing manipulation constant.
  [CPU time: 1m11s elapsed, 59s remaining]
  Succeeded.
 Done. [total CPU time: 2m10s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 GP -1.19046820E-01    -7.35818098E-02    -5.69640516E-02     1.18395136E-02
     1.17423866E-02    -5.56250561E-03     7.05208142E-04    -7.34970931E-04
    -1.60616427E-04     2.20043924E-04 Ju  7.82748165E+00     4.01840625E-04
     1.42058047E-04    -1.04655022E-04     5.25462772E-05    -1.32957956E-05
     1.82024185E-06    -1.20560753E-07    -5.62883423E-10     1.64571562E-03
     3.51900451E-04    -5.25872308E-04     4.11031935E-04    -1.72760546E-04
     3.87523870E-05    -4.34931285E-06     1.92917487E-07 JX  6.89689648E+00
    -1.46516775E-02     1.99648050E-04    -9.65450359E-04    -5.22918417E-04
     4.17168020E-04    -1.29792015E-04     1.88313440E-05    -1.10511445E-06
 Jf  6.93801277E+00    -2.95171192E-06    -3.16384981E-06    -3.49857176E-07
     3.97940810E-06    -1.26628918E-06     4.34980600E-07     1.68002868E-06
    -1.11751120E-06    -5.99842505E-07    -7.31093221E-08     8.56320610E-07
     1.47172676E-07    -9.56276730E-07    -5.00147889E-08     7.57118420E-07
     3.09751853E-08    -4.58764592E-08     5.16365129E-07    -3.78727317E-07
    -2.82096955E-08     3.97262633E-07     4.60526644E-08     3.31779386E-10
    -1.06744946E-07     9.59705040E-10     5.92874021E-09    -1.78886118E-06
    -7.70288656E-06     3.42400050E-06     4.38091644E-06    -1.70073507E-06
     2.96530631E-07     8.53683469E-06     2.38084603E-06    -3.19813288E-06
     6.23597888E-08     2.34881520E-06    -1.82197442E-06    -6.23917782E-07
     3.49998333E-07    -5.91111542E-07     9.16920104E-08    -2.98072024E-08
     2.81193091E-06    -2.20898326E-06     3.17688444E-07     2.20839644E-06
    -4.07758456E-07     2.28261727E-09     1.43014834E-07    -1.59887327E-08
     3.80546559E-09

                      Energy (a.u.) : -14.666634718051521
                       Error (a.u.) : 1.6795097949964189E-004
                    Variance (a.u.) : 2.8207531514889129E-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:  1.9763E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  51.0551
 Acceptance ratio <levels 1-2>     (%)  =  49.9850
 Diffusion constant           (Bohr^2)  = 6.1643E-02
 Correlation time              (steps)  = 1.6433E+00 +- 7.7079E-03
 Efficiency               (au^-2 s^-1)  = 2.7639E+05
 No. of VMC steps per MPI process       = 250000

  Block average energies (au)

  Total energy                       (au) =         -14.666553924152
  Standard error                        +/-           0.000168013754

  Kinetic energy KEI (used in Total) (au) =          14.614702622052
  Standard error                        +/-           0.023130137617

  Kinetic energy TI                  (au) =          14.627717879224
  Standard error                        +/-           0.012170472317

  Kinetic energy FISQ                (au) =          14.640733136396
  Standard error                        +/-           0.007728087232

  Potential energy                   (au) =         -29.281256546204
  Standard error                        +/-           0.023122065172

  e-e interaction                    (au) =           4.370050578634
  Standard error                        +/-           0.002154379329

  e-n interaction                    (au) =         -33.651307124838
  Standard error                        +/-           0.023657577646

  Variance of local energy           (au) =           0.028061420105
  Standard error                        +/-           0.000149476387

  Maximum distance from origin       (au) =          14.064104066650


 Time taken in block    : : :       78.4600 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.666553924152 +/- 0.000168013754      No correction
 -14.666553924152 +/- 0.000215379777      Correlation time method
 -14.666553924152 +/- 0.000218328576      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.028061420105

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


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

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

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

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

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

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 4
 Number of configurations per MPI process              : 250000
 Total number of configurations                        : 1000000

 Stored VMC result suggests minimum energy of -15.336616436959041 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                89
 No. of configurations (C)      :           1000000
 ---------------------------------------------------
 Configuration storage          :          22.8 MiB
 Vectors of size C              :          19.0 MiB
 Matrices of size P^2           :           379 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          42.3 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 GP -1.19046820E-01    -7.35818098E-02    -5.69640516E-02     1.18395136E-02
     1.17423866E-02    -5.56250561E-03     7.05208142E-04    -7.34970931E-04
    -1.60616427E-04     2.20043924E-04 Ju  7.8274817E+00*     4.01840625E-04
     1.42058047E-04    -1.04655022E-04     5.25462772E-05    -1.32957956E-05
     1.82024185E-06    -1.20560753E-07    -5.62883423E-10     1.64571562E-03
     3.51900451E-04    -5.25872308E-04     4.11031935E-04    -1.72760546E-04
     3.87523870E-05    -4.34931285E-06     1.92917487E-07 JX  6.8968965E+00*
    -1.46516775E-02     1.99648050E-04    -9.65450359E-04    -5.22918417E-04
     4.17168020E-04    -1.29792015E-04     1.88313440E-05    -1.10511445E-06
 Jf  6.9380128E+00*    -2.95171192E-06    -3.16384981E-06    -3.49857176E-07
     3.97940810E-06    -1.26628918E-06     4.34980600E-07     1.68002868E-06
    -1.11751120E-06    -5.99842505E-07    -7.31093221E-08     8.56320610E-07
     1.47172676E-07    -9.56276730E-07    -5.00147889E-08     7.57118420E-07
     3.09751853E-08    -4.58764592E-08     5.16365129E-07    -3.78727317E-07
    -2.82096955E-08     3.97262633E-07     4.60526644E-08     3.31779386E-10
    -1.06744946E-07     9.59705040E-10     5.92874021E-09    -1.78886118E-06
    -7.70288656E-06     3.42400050E-06     4.38091644E-06    -1.70073507E-06
     2.96530631E-07     8.53683469E-06     2.38084603E-06    -3.19813288E-06
     6.23597888E-08     2.34881520E-06    -1.82197442E-06    -6.23917782E-07
     3.49998333E-07    -5.91111542E-07     9.16920104E-08    -2.98072024E-08
     2.81193091E-06    -2.20898326E-06     3.17688444E-07     2.20839644E-06
    -4.07758456E-07     2.28261727E-09     1.43014834E-07    -1.59887327E-08
     3.80546559E-09
    [*] : shallow parameters

                      Energy (a.u.) : -14.666553924151925
                       Error (a.u.) : 1.6751562820177892E-004
                    Variance (a.u.) : 2.8061485691836634E-002

 Computing derivatives.
  [CPU time: 1m elapsed, 10s remaining]
 Done. [total CPU time: 1m10s]

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

 Optimizing manipulation constant.
  [CPU time: 1m1s elapsed, 1m14s remaining]
  Succeeded.
 Done. [total CPU time: 2m25s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 GP -1.18054196E-01    -7.47783749E-02    -5.51012453E-02     1.27735923E-02
     1.21936070E-02    -6.55337980E-03     6.34777134E-05     3.80589233E-05
     1.33301162E-04     3.48505250E-04 Ju  7.72202869E+00     5.31474875E-04
     1.41939035E-04    -1.04418550E-04     5.19575530E-05    -1.33512825E-05
     1.84317584E-06    -1.14566057E-07    -1.74909053E-09     1.59825676E-03
     3.65250298E-04    -5.26967103E-04     4.10646115E-04    -1.72703177E-04
     3.87595679E-05    -4.35104058E-06     1.92723848E-07 JX  6.86034458E+00
    -1.42287772E-02     2.64781177E-04    -9.53862576E-04    -5.21671899E-04
     4.17032342E-04    -1.29739981E-04     1.88477576E-05    -1.11237140E-06
 Jf  6.91896357E+00    -3.06985624E-06    -3.22178580E-06    -3.63611638E-07
     3.96485476E-06    -1.25735027E-06     4.33383422E-07     1.72054219E-06
    -1.11257029E-06    -6.45220663E-07    -9.00884811E-08     8.47010009E-07
     1.41530889E-07    -9.56534612E-07    -5.01725270E-08     7.54538161E-07
     3.01368482E-08    -4.64191361E-08     5.20330016E-07    -3.79403790E-07
    -2.23108669E-08     3.99351306E-07     4.60232217E-08     2.72324659E-10
    -1.07394422E-07     1.08287271E-09     6.19134179E-09    -1.67484822E-06
    -7.66877485E-06     3.42761819E-06     4.34364796E-06    -1.67591455E-06
     2.92780293E-07     8.57543512E-06     2.36685470E-06    -3.13593728E-06
     8.08660415E-08     2.36173397E-06    -1.82243543E-06    -6.20143289E-07
     3.50212065E-07    -5.88854583E-07     9.18926665E-08    -3.01643230E-08
     2.79548542E-06    -2.21070508E-06     3.15672910E-07     2.20472800E-06
    -4.07898090E-07     2.18746170E-09     1.43021873E-07    -1.59402140E-08
     3.82689116E-09

                      Energy (a.u.) : -14.666713463981628
                       Error (a.u.) : 1.6754013947389176E-004
                    Variance (a.u.) : 2.8069698334931104E-002

 Writing parameters to correlation.out.4.

 Computing derivatives.
  [CPU time: 1m elapsed, 20s remaining]
 Done. [total CPU time: 1m25s]

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

 Optimizing manipulation constant.
  [CPU time: 1m13s elapsed, 1m27s remaining]
  Succeeded.
 Done. [total CPU time: 2m28s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 GP -1.18097906E-01    -7.50371657E-02    -5.46395753E-02     1.30347115E-02
     1.22883237E-02    -6.71996765E-03     2.12787034E-05     1.30505423E-04
     1.35754314E-04     3.51301987E-04 Ju  7.65038992E+00     6.26712575E-04
     1.40773434E-04    -1.04366645E-04     5.14516288E-05    -1.34019560E-05
     1.86285595E-06    -1.08883130E-07    -2.62550520E-09     1.56721371E-03
     3.74304505E-04    -5.28597422E-04     4.10406274E-04    -1.72625834E-04
     3.87667492E-05    -4.35313115E-06     1.92562537E-07 JX  6.84004001E+00
    -1.38919481E-02     3.06230455E-04    -9.43458207E-04    -5.19507804E-04
     4.17019755E-04    -1.29685453E-04     1.88674987E-05    -1.11594645E-06
 Jf  6.90297403E+00    -3.16195175E-06    -3.27028199E-06    -3.76542606E-07
     3.98015890E-06    -1.25955467E-06     4.31486763E-07     1.75487278E-06
    -1.10789511E-06    -6.87236293E-07    -1.04452245E-07     8.38069793E-07
     1.35806554E-07    -9.56875540E-07    -5.02702653E-08     7.51755077E-07
     2.95565648E-08    -4.63947695E-08     5.28693482E-07    -3.80389218E-07
    -1.78998474E-08     4.01251949E-07     4.60551193E-08     2.56100487E-10
    -1.07581682E-07     1.25474155E-09     6.17593165E-09    -1.58887169E-06
    -7.65409429E-06     3.42910635E-06     4.31679107E-06    -1.65946826E-06
     2.92782684E-07     8.61435168E-06     2.35684249E-06    -3.09916693E-06
     8.34211663E-08     2.37156710E-06    -1.82118668E-06    -6.17503542E-07
     3.50507540E-07    -5.87688511E-07     9.20980693E-08    -3.03719651E-08
     2.79150537E-06    -2.21145052E-06     3.13491339E-07     2.20131566E-06
    -4.07976457E-07     2.15251143E-09     1.42910635E-07    -1.59009965E-08
     3.83657872E-09

                      Energy (a.u.) : -14.666766015929383
                       Error (a.u.) : 1.6791259395953451E-004
                    Variance (a.u.) : 2.8194639210219506E-002

 Writing parameters to correlation.out.4.

 Computing derivatives.
  [CPU time: 1m elapsed, 19s remaining]
 Done. [total CPU time: 1m19s]

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

 Optimizing manipulation constant.
  [CPU time: 1m3s elapsed, 1m15s remaining]
  Succeeded.
 Done. [total CPU time: 2m26s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 GP -1.17771971E-01    -7.52477084E-02    -5.42124925E-02     1.31575335E-02
     1.23676490E-02    -6.77714872E-03     1.38678527E-05     1.52586890E-04
     1.32938035E-04     3.42576379E-04 Ju  7.59701245E+00     6.97794299E-04
     1.38733415E-04    -1.04403963E-04     5.10414085E-05    -1.34453246E-05
     1.87875841E-06    -1.03980827E-07    -3.30350286E-09     1.54704261E-03
     3.80253089E-04    -5.30158045E-04     4.10276151E-04    -1.72547047E-04
     3.87711765E-05    -4.35558984E-06     1.92564308E-07 JX  6.82834237E+00
    -1.36197222E-02     3.33190776E-04    -9.35022399E-04    -5.17227261E-04
     4.16999747E-04    -1.29645012E-04     1.88863131E-05    -1.11747509E-06
 Jf  6.88994712E+00    -3.23504799E-06    -3.31323081E-06    -3.88158859E-07
     4.00895210E-06    -1.26601397E-06     4.28404261E-07     1.78486462E-06
    -1.10365796E-06    -7.26510593E-07    -1.15755776E-07     8.30024690E-07
     1.30565149E-07    -9.57269316E-07    -5.03335152E-08     7.48996596E-07
     2.91172517E-08    -4.60180159E-08     5.38564075E-07    -3.81383767E-07
    -1.45298442E-08     4.02875711E-07     4.61114632E-08     2.59482962E-10
    -1.07608508E-07     1.41664591E-09     6.07131812E-09    -1.52139356E-06
    -7.65097860E-06     3.42923044E-06     4.30022665E-06    -1.64888710E-06
     2.93733584E-07     8.65196049E-06     2.34962945E-06    -3.07887932E-06
     7.71047956E-08     2.37947436E-06    -1.81904965E-06    -6.15404292E-07
     3.50807180E-07    -5.87058178E-07     9.22948428E-08    -3.04798220E-08
     2.79567452E-06    -2.21155287E-06     3.11365268E-07     2.19838757E-06
    -4.08027536E-07     2.13828743E-09     1.42743490E-07    -1.58692283E-08
     3.84018392E-09

                      Energy (a.u.) : -14.666792515409329
                       Error (a.u.) : 1.6820632981747285E-004
                    Variance (a.u.) : 2.8293369390664458E-002

 Writing parameters to correlation.out.4.

 Computing derivatives.
  [CPU time: 1m elapsed, 30s remaining]
 Done. [total CPU time: 1m33s]

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

 Optimizing manipulation constant.
  [CPU time: 1m14s elapsed, 1m28s remaining]
  Succeeded.
 Done. [total CPU time: 2m40s]

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 GP -1.17437433E-01    -7.53872344E-02    -5.38804587E-02     1.32601085E-02
     1.24435605E-02    -6.77514521E-03     9.26596685E-06     1.63336591E-04
     1.29944522E-04     3.35801013E-04 Ju  7.55464241E+00     7.51933669E-04
     1.36436362E-04    -1.04467417E-04     5.07204817E-05    -1.34811330E-05
     1.89119595E-06    -9.99246986E-08    -3.83624116E-09     1.53475064E-03
     3.83835105E-04    -5.31501025E-04     4.10231568E-04    -1.72470741E-04
     3.87726736E-05    -4.35840977E-06     1.92719261E-07 JX  6.82176516E+00
    -1.33981764E-02     3.51571896E-04    -9.28611986E-04    -5.15000926E-04
     4.16974403E-04    -1.29613928E-04     1.89033334E-05    -1.11806954E-06
 Jf  6.87957223E+00    -3.29373512E-06    -3.35168607E-06    -3.98234552E-07
     4.04133753E-06    -1.27341028E-06     4.24766291E-07     1.81116252E-06
    -1.09999866E-06    -7.62201473E-07    -1.23874399E-07     8.23086342E-07
     1.25941004E-07    -9.57686247E-07    -5.03745359E-08     7.46396344E-07
     2.87691787E-08    -4.55043353E-08     5.48501045E-07    -3.82289718E-07
    -1.20154845E-08     4.04214287E-07     4.61767571E-08     2.72105969E-10
    -1.07540833E-07     1.55517422E-09     5.93969147E-09    -1.46699869E-06
    -7.65454097E-06     3.42859949E-06     4.29195460E-06    -1.64190636E-06
     2.94755363E-07     8.68774734E-06     2.34408874E-06    -3.06969017E-06
     6.60238829E-08     2.38595739E-06    -1.81669809E-06    -6.13599102E-07
     3.51083257E-07    -5.86744967E-07     9.24750309E-08    -3.05246073E-08
     2.80471095E-06    -2.21131922E-06     3.09365163E-07     2.19595313E-06
    -4.08065065E-07     2.13073121E-09     1.42556848E-07    -1.58423715E-08
     3.84036971E-09

                      Energy (a.u.) : -14.666808712951124
                       Error (a.u.) : 1.6843877309576056E-004
                    Variance (a.u.) : 2.8371620282005110E-002

 Writing parameters to correlation.out.4.

 Computing derivatives.
  [CPU time: 1m elapsed, 18s remaining]
 Done. [total CPU time: 1m20s]

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

 Optimizing manipulation constant.
  [CPU time: 1m11s elapsed, 1m26s remaining]
  Succeeded.
 Done. [total CPU time: 2m35s]

 Optimization monitor :
 ----------------------
 After iteration : 5
 Parameters:
 GP -1.17598929E-01    -7.55211377E-02    -5.37132154E-02     1.32714684E-02
     1.24480752E-02    -6.79875935E-03     9.11475588E-06     1.71045292E-04
     1.29400325E-04     3.32494455E-04 Ju  7.51825681E+00     7.93635787E-04
     1.34205353E-04    -1.04522937E-04     5.04772750E-05    -1.35098707E-05
     1.90073001E-06    -9.66313080E-08    -4.25115382E-09     1.52629731E-03
     3.85410260E-04    -5.32721595E-04     4.10240361E-04    -1.72395926E-04
     3.87724959E-05    -4.36146127E-06     1.92956653E-07 JX  6.81837489E+00
    -1.32161582E-02     3.63813610E-04    -9.24133036E-04    -5.12938001E-04
     4.16934372E-04    -1.29591130E-04     1.89182623E-05    -1.11821020E-06
 Jf  6.87136563E+00    -3.34136771E-06    -3.38594959E-06    -4.06725047E-07
     4.07300594E-06    -1.28008775E-06     4.20752954E-07     1.83442543E-06
    -1.09704334E-06    -7.93591038E-07    -1.29236267E-07     8.17248250E-07
     1.21918043E-07    -9.58092507E-07    -5.03975091E-08     7.43979694E-07
     2.85096148E-08    -4.49539300E-08     5.57859623E-07    -3.83082297E-07
    -1.02225755E-08     4.05296160E-07     4.62449302E-08     2.88867926E-10
    -1.07421314E-07     1.66859648E-09     5.80491060E-09    -1.42392199E-06
    -7.66244553E-06     3.42706282E-06     4.28801319E-06    -1.63732677E-06
     2.96201897E-07     8.72064476E-06     2.33962715E-06    -3.06851141E-06
     5.30933826E-08     2.39134140E-06    -1.81452752E-06    -6.12010223E-07
     3.51313789E-07    -5.86756594E-07     9.26169029E-08    -3.05400800E-08
     2.81608357E-06    -2.21093135E-06     3.07742103E-07     2.19404772E-06
    -4.08094732E-07     2.12457123E-09     1.42378468E-07    -1.58184985E-08
     3.83736067E-09

                      Energy (a.u.) : -14.666819269974955
                       Error (a.u.) : 1.6862638296551199E-004
                    Variance (a.u.) : 2.8434857032031510E-002

 Writing parameters to correlation.out.4.

 Computing derivatives.
  [CPU time: 1m elapsed, 33s remaining]
 Done. [total CPU time: 1m29s]

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

 Optimizing manipulation constant.
  [CPU time: 1m1s elapsed, 1m13s remaining]
  Succeeded.
 Done. [total CPU time: 2m23s]

 Optimization monitor :
 ----------------------
 After iteration : 6
 Parameters:
 GP -1.16868302E-01    -7.55298508E-02    -5.33843398E-02     1.34359682E-02
     1.25631180E-02    -6.73831471E-03     1.54749727E-06     1.77969601E-04
     1.27801136E-04     3.32418930E-04 Ju  7.48945959E+00     8.26189072E-04
     1.32228803E-04    -1.04577553E-04     5.02964068E-05    -1.35332759E-05
     1.90756018E-06    -9.40353516E-08    -4.54806434E-09     1.52578349E-03
     3.86631733E-04    -5.33657780E-04     4.10299253E-04    -1.72325455E-04
     3.87698282E-05    -4.36482790E-06     1.93321390E-07 JX  6.81708410E+00
    -1.30673921E-02     3.75016085E-04    -9.20788484E-04    -5.10896988E-04
     4.16924377E-04    -1.29566544E-04     1.89319009E-05    -1.11836453E-06
 Jf  6.86480222E+00    -3.38027451E-06    -3.41681210E-06    -4.13865026E-07
     4.10351044E-06    -1.28663615E-06     4.17044083E-07     1.85448366E-06
    -1.09459681E-06    -8.20950134E-07    -1.32439275E-07     8.12418876E-07
     1.18437762E-07    -9.58499778E-07    -5.04143240E-08     7.41835056E-07
     2.82733698E-08    -4.44179682E-08     5.66119451E-07    -3.83766650E-07
    -8.92556976E-09     4.06151875E-07     4.63087155E-08     3.06256840E-10
    -1.07217445E-07     1.75539809E-09     5.67939546E-09    -1.38640617E-06
    -7.67105992E-06     3.42607152E-06     4.29110985E-06    -1.63383582E-06
     2.96307224E-07     8.75306422E-06     2.33575643E-06    -3.07011175E-06
     3.88260694E-08     2.39602562E-06    -1.81254802E-06    -6.10456309E-07
     3.51526083E-07    -5.86692240E-07     9.27676123E-08    -3.05177321E-08
     2.82847000E-06    -2.21055389E-06     3.05957456E-07     2.19236154E-06
    -4.08121643E-07     2.11639686E-09     1.42205541E-07    -1.57959499E-08
     3.83515081E-09

                      Energy (a.u.) : -14.666827890946131
                       Error (a.u.) : 1.6878605150570306E-004
                    Variance (a.u.) : 2.8488731182885842E-002

 Writing parameters to correlation.out.4.

 Computing derivatives.
  [CPU time: 1m elapsed, 23s remaining]
 Done. [total CPU time: 1m20s]

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

 Optimizing manipulation constant.
  [CPU time: 1m9s elapsed, 58s remaining]
  Succeeded.
 Done. [total CPU time: 2m7s]

 Optimization monitor :
 ----------------------
 After iteration : 7
 Parameters:
 GP -1.16535654E-01    -7.55607242E-02    -5.31815412E-02     1.35340123E-02
     1.26331947E-02    -6.68266460E-03     5.79754277E-07     1.81532991E-04
     1.26611607E-04     3.30006856E-04 Ju  7.46404376E+00     8.52000018E-04
     1.30495270E-04    -1.04631952E-04     5.01662837E-05    -1.35513816E-05
     1.91247460E-06    -9.19988598E-08    -4.76788540E-09     1.52795612E-03
     3.86880988E-04    -5.34500676E-04     4.10387115E-04    -1.72255477E-04
     3.87663230E-05    -4.36834776E-06     1.93733988E-07 JX  6.81704376E+00
    -1.29424019E-02     3.84097199E-04    -9.18648672E-04    -5.08999791E-04
     4.16908849E-04    -1.29546128E-04     1.89437374E-05    -1.11852875E-06
 Jf  6.85956803E+00    -3.41292024E-06    -3.44437519E-06    -4.19705749E-07
     4.13118478E-06    -1.29215578E-06     4.13525603E-07     1.87220243E-06
    -1.09277359E-06    -8.44425090E-07    -1.34136844E-07     8.08450928E-07
     1.15406170E-07    -9.58886755E-07    -5.04219838E-08     7.39881554E-07
     2.80950937E-08    -4.39217294E-08     5.73434602E-07    -3.84351899E-07
    -8.03941268E-09     4.06808723E-07     4.63686827E-08     3.23251417E-10
    -1.06983623E-07     1.82118190E-09     5.56591403E-09    -1.35445586E-06
    -7.68075329E-06     3.42492962E-06     4.29637421E-06    -1.63101777E-06
     2.96390299E-07     8.78370477E-06     2.33222194E-06    -3.07581752E-06
     2.42996087E-08     2.39994754E-06    -1.81100527E-06    -6.09000082E-07
     3.51699981E-07    -5.86744249E-07     9.28950106E-08    -3.04853122E-08
     2.84170417E-06    -2.21018320E-06     3.04465220E-07     2.19100624E-06
    -4.08148666E-07     2.10552060E-09     1.42045229E-07    -1.57754144E-08
     3.83155000E-09

                      Energy (a.u.) : -14.666834017683890
                       Error (a.u.) : 1.6891398009122647E-004
                    Variance (a.u.) : 2.8531932670259254E-002

 Writing parameters to correlation.out.4.

 Computing derivatives.
  [CPU time: 1m elapsed, 12s remaining]
 Done. [total CPU time: 1m12s]

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

 Optimizing manipulation constant.
  [CPU time: 1m9s elapsed, 58s remaining]
  Succeeded.
 Done. [total CPU time: 2m7s]

 Optimization monitor :
 ----------------------
 After iteration : 8
 Parameters:
 GP -1.16256733E-01    -7.55678579E-02    -5.30139450E-02     1.36271511E-02
     1.26959792E-02    -6.63411654E-03     5.11977705E-06     1.85099914E-04
     1.25335073E-04     3.28837016E-04 Ju  7.44165734E+00     8.72467120E-04
     1.29037917E-04    -1.04688583E-04     5.00771537E-05    -1.35651436E-05
     1.91576376E-06    -9.04350622E-08    -4.91329906E-09     1.53263423E-03
     3.86677598E-04    -5.35284920E-04     4.10488649E-04    -1.72186600E-04
     3.87622731E-05    -4.37197320E-06     1.94179910E-07 JX  6.81773791E+00
    -1.28368194E-02     3.91882953E-04    -9.17365304E-04    -5.07209629E-04
     4.16892547E-04    -1.29528453E-04     1.89541194E-05    -1.11870637E-06
 Jf  6.85523006E+00    -3.44048610E-06    -3.46921775E-06    -4.24502791E-07
     4.15655426E-06    -1.29699000E-06     4.10290147E-07     1.88787926E-06
    -1.09143894E-06    -8.64436109E-07    -1.34647115E-07     8.05204296E-07
     1.12754311E-07    -9.59252939E-07    -5.04241810E-08     7.38133939E-07
     2.79605716E-08    -4.34714445E-08     5.79789124E-07    -3.84852528E-07
    -7.44887529E-09     4.07307081E-07     4.64236274E-08     3.39064456E-10
    -1.06727748E-07     1.86862850E-09     5.46556379E-09    -1.32699686E-06
    -7.69076475E-06     3.42373245E-06     4.30338156E-06    -1.62873775E-06
     2.96302351E-07     8.81287296E-06     2.32899218E-06    -3.08349218E-06
     9.99530835E-09     2.40329096E-06    -1.80982376E-06    -6.07619572E-07
     3.51841060E-07    -5.86867016E-07     9.30039908E-08    -3.04462662E-08
     2.85474668E-06    -2.20985881E-06     3.03205767E-07     2.18991029E-06
    -4.08175135E-07     2.09283113E-09     1.41902139E-07    -1.57556651E-08
     3.82735988E-09

                      Energy (a.u.) : -14.666838997287698
                       Error (a.u.) : 1.6902480773187996E-004
                    Variance (a.u.) : 2.8569385628798991E-002

 Writing parameters to correlation.out.4.

 Computing derivatives.
  [CPU time: 1m elapsed, 12s remaining]
 Done. [total CPU time: 1m12s]

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

 Optimizing manipulation constant.
  [CPU time: 1m9s elapsed, 58s remaining]
  Succeeded.
 Done. [total CPU time: 2m7s]

 Optimization monitor :
 ----------------------
 After iteration : 9
 Parameters:
 GP -1.15995973E-01    -7.55579956E-02    -5.28733475E-02     1.37150469E-02
     1.27568840E-02    -6.58573593E-03    -6.60291050E-06     1.86707860E-04
     1.24561330E-04     3.27672362E-04 Ju  7.42190312E+00     8.88659713E-04
     1.27838036E-04    -1.04751688E-04     5.00208725E-05    -1.35751318E-05
     1.91775202E-06    -8.92710752E-08    -4.99848990E-09     1.53947123E-03
     3.86322515E-04    -5.36026417E-04     4.10595955E-04    -1.72118661E-04
     3.87579887E-05    -4.37565849E-06     1.94647566E-07 JX  6.81884643E+00
    -1.27468870E-02     3.98832270E-04    -9.16697267E-04    -5.05514466E-04
     4.16873139E-04    -1.29513565E-04     1.89632162E-05    -1.11889132E-06
 Jf  6.85152326E+00    -3.46398357E-06    -3.49178642E-06    -4.28456788E-07
     4.17984598E-06    -1.30131974E-06     4.07398759E-07     1.90190222E-06
    -1.09050588E-06    -8.81492699E-07    -1.34248284E-07     8.02548708E-07
     1.10417082E-07    -9.59594775E-07    -5.04226270E-08     7.36592087E-07
     2.78627629E-08    -4.30717851E-08     5.85278860E-07    -3.85282950E-07
    -7.08152181E-09     4.07680222E-07     4.64734439E-08     3.53412468E-10
    -1.06461121E-07     1.90084128E-09     5.37828927E-09    -1.30320096E-06
    -7.70071144E-06     3.42253912E-06     4.31156399E-06    -1.62683456E-06
     2.96065979E-07     8.84073011E-06     2.32602667E-06    -3.09207915E-06
    -3.80701939E-09     2.40619037E-06    -1.80897091E-06    -6.06301305E-07
     3.51953863E-07    -5.87032966E-07     9.30974456E-08    -3.04041693E-08
     2.86725223E-06    -2.20959977E-06     3.02139402E-07     2.18901117E-06
    -4.08201459E-07     2.07876769E-09     1.41776044E-07    -1.57363367E-08
     3.82272361E-09

                      Energy (a.u.) : -14.666843404864210
                       Error (a.u.) : 1.6912449634466555E-004
                    Variance (a.u.) : 2.8603095263836791E-002

 Writing parameters to correlation.out.4.

 Computing derivatives.
  [CPU time: 1m elapsed, 12s remaining]
 Done. [total CPU time: 1m12s]

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

 Optimizing manipulation constant.
  [CPU time: 1m9s elapsed, 58s remaining]
  Succeeded.
 Done. [total CPU time: 2m7s]

 Optimization monitor :
 ----------------------
 After iteration : 10
 Parameters:
 GP -1.15765907E-01    -7.55433423E-02    -5.27518966E-02     1.38015084E-02
     1.28123796E-02    -6.54028357E-03    -8.59811001E-06     1.89463148E-04
     1.23722699E-04     3.27366620E-04 Ju  7.40420703E+00     9.01448762E-04
     1.26883427E-04    -1.04828636E-04     4.99906415E-05    -1.35817064E-05
     1.91874492E-06    -8.84415302E-08    -5.03693836E-09     1.54777660E-03
     3.85921589E-04    -5.36748596E-04     4.10702989E-04    -1.72051745E-04
     3.87536387E-05    -4.37937785E-06     1.95126455E-07 JX  6.82015638E+00
    -1.26695007E-02     4.05165360E-04    -9.16505346E-04    -5.03908237E-04
     4.16849505E-04    -1.29501139E-04     1.89712263E-05    -1.11908530E-06
 Jf  6.84828947E+00    -3.48423347E-06    -3.51245386E-06    -4.31709994E-07
     4.20147586E-06    -1.30529223E-06     4.04856894E-07     1.91450719E-06
    -1.08990970E-06    -8.95896713E-07    -1.33199076E-07     8.00393958E-07
     1.08353835E-07    -9.59912793E-07    -5.04184975E-08     7.35230229E-07
     2.78005945E-08    -4.27215055E-08     5.89970495E-07    -3.85649699E-07
    -6.87704887E-09     4.07950714E-07     4.65180388E-08     3.66174186E-10
    -1.06195911E-07     1.92116755E-09     5.30293260E-09    -1.28238612E-06
    -7.71041945E-06     3.42139460E-06     4.32049557E-06    -1.62518126E-06
     2.95708856E-07     8.86733938E-06     2.32326219E-06    -3.10098803E-06
    -1.69889701E-08     2.40873188E-06    -1.80842072E-06    -6.05040405E-07
     3.52041339E-07    -5.87235055E-07     9.31764709E-08    -3.03610572E-08
     2.87905129E-06    -2.20941041E-06     3.01265846E-07     2.18826787E-06
    -4.08228284E-07     2.06353519E-09     1.41665469E-07    -1.57172920E-08
     3.81787261E-09

                      Energy (a.u.) : -14.666847146456041
                       Error (a.u.) : 1.6921341849910354E-004
                    Variance (a.u.) : 2.8633181000152757E-002

 Writing parameters to correlation.out.4.

 Exceeded maximum number of iterations.


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

 ====================================
 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:  1.9870E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  50.9871
 Acceptance ratio <levels 1-2>     (%)  =  49.9536
 Diffusion constant           (Bohr^2)  = 6.1947E-02
 Correlation time              (steps)  = 3.9257E+00 +- 2.8069E-02
 Efficiency               (au^-2 s^-1)  = 3.4274E+05
 No. of VMC steps per MPI process       = 250000

  Block average energies (au)

  Total energy                       (au) =         -14.665884071180
  Standard error                        +/-           0.000176816797

  Kinetic energy KEI (used in Total) (au) =          14.700883187114
  Standard error                        +/-           0.020579205216

  Kinetic energy TI                  (au) =          14.680710717570
  Standard error                        +/-           0.011994985603

  Kinetic energy FISQ                (au) =          14.660538248026
  Standard error                        +/-           0.012422069970

  Potential energy                   (au) =         -29.366767258294
  Standard error                        +/-           0.020568322344

  e-e interaction                    (au) =           4.370063454675
  Standard error                        +/-           0.001907256229

  e-n interaction                    (au) =         -33.736830712969
  Standard error                        +/-           0.021183795803

  Variance of local energy           (au) =           0.031267155822
  Standard error                        +/-           0.002931043532

  Maximum distance from origin       (au) =          11.493693208479


 Time taken in block    : : :       23.7700 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.665884071180 +/- 0.000176816797      No correction
 -14.665884071180 +/- 0.000350332471      Correlation time method
 -14.665884071180 +/- 0.000341498121      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.031267155822

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


 Total CASINO CPU time  : : :     3808.1499 s
 Total CASINO real time : : :     3832.2832 s


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2026/07/11 23:15:02.187

Job finished: Сб 11 июл 2026 23:15:02 +07
