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 13:49:39 +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 13:49:40.285

 Running in parallel using 4 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  1
 NED (num down spin electrons)            :  1
 RUNTYPE (type of run)                    :  vmc_opt
 PSI_S  (form for [anti]symmetrizing wfn) :  slater
 ATOM_BASIS_TYPE (atom-centred orb basis) :  slater-type
 INTERACTION (interaction type)           :  coulomb
 TESTRUN (read input data,print and stop) :  F
 PERIODIC                                 :  F
 COMPLEX_WF (complex Slater wave fn.)     :  F
 NEIGHPRINT (neighbour analysis)          :  0
 USE_JASTROW (use Jastrow factor)         :  T
 BACKFLOW (use backflow corrections)      :  F
 DBARRC (DBAR recalculation period)       :  100000
 USE_DETLA (DLA approx. to NL PP)         :  F
 NON_LOCAL_GRID (NL integration grid)     :  4
 E_OFFSET (energy offset)                 :  0.0000
 ESUPERCELL                               :  F
 SPARSE                                   :  F
 DIPOLE_MOMENT                            :  F
 CHECKPOINT (checkpointing level)         :  1
 CHECKPOINT_NCPU (chkpnt group size)      :  4
 CON_LOC (Dir to read/write config.*)     :  ./
 RELATIVISTIC                             :  F

 VMC/optimization input parameters
 =================================
 NEWRUN (start new run)                   :  T
 VMC_METHOD (choice of VMC algorithm)     :  3
 DTVMC (VMC time step)                    :  1.0000E-02
 OPT_DTVMC (VMC time-step optimization)   :  1
 VMC_NSTEP (num VMC steps)                :  100000
 VMC_NCONFIG_WRITE (num configs to write) :  100000
 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)     :  2
 POSTFIT_VMC (perform post-fit VMC calc)  :  T
 POSTFIT_KEEP_CFG (keep post-fit VMC cfgs):  F
 OPT_NOCTF_CYCLES (fixed cutoff cycles)   :  0
 OPT_INFO (information level)             :  2
 OPT_JASTROW (opt Jastrow factor)         :  T
 OPT_DET_COEFF (opt det coeffs)           :  F
 OPT_ORBITALS (opt orbitals)              :  F
 OPT_BACKFLOW (opt backflow params)       :  F
 OPT_FIXNL (fix nonlocal energy)          :  T
 OPT_MAXITER (max num iterations)         :  10
 OPT_MAXEVAL (max num evaluations)        :  200
 VM_SMOOTH_LIMITS (smooth limiting)       :  T
 VM_REWEIGHT (reweighting)                :  F
 VM_FILTER (filter outlying configs)      :  T
 VM_FILTER_THRES (filter threshold)       :  0.400000E+01
 VM_FILTER_WIDTH (filter width)           :  0.200000E+01
 VM_ECENTRE (central eloc)                :  default

 Particles
 =========
 Particle name                 Charge        Mass         Spin   Type
 -------------------------------------------------------------------------
 1: Spin-up electron          -1.00000       1.0000000     0.5   Fermion
 2: Spin-down electron        -1.00000       1.0000000    -0.5   Fermion
 -------------------------------------------------------------------------

 Number of diffusion types : 1

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

 NB, partitions defining spin-[F]amilies and [E]quivalent particles flagged.

 Particle-pair groupings
 -----------------------
 Spin-pair dep. 0 : (1-1,1-2,2-2)
 Spin-pair dep. 1 : (1-1,2-2) (1-2)
 Spin-pair dep. 2 : (1-1) (1-2) (2-2)

 Initialize random number generator
 ==================================
 Generator                                 :  RANLUX
 RANLUX luxury level                       :  3
 p value                                   :  223
 Value of random seed on MPI process 0     :  314159265

 Initialized from standard internal seed.

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

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

 Reading STO wave function and associated data
 =============================================

 Title: He

 Generated by                              :  ADF
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  Yes
 Total number of electrons                 :  2

 Basis set information

 Number of STO centres                     :  1
 Number of shells                          :  5
 First shell on centre:
    1    6
 Number of shells on centre:
    5
 Number of basis fns                       :  5
 Single determinant :

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

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

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

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1   2   1         0.00000000     0.00000000     0.00000000


 STO data setup
 ==============
 STO data setup complete.

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

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

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

 Title: He 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) :  6.000000000000000E+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) :  5.000000000000000E+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) :  5.000000000000000E+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    : : :        0.0000 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:  9.4391E-02
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio         (%)  =  49.9447
 Diffusion constant  (Bohr^2)  = 1.2336E-01
 Correlation time     (steps)  = 1.2801E+00 +- 1.7184E-02
 Efficiency      (au^-2 s^-1)  = 3.0143E+05
 No. of VMC steps per process  = 25000

  Block average energies (au)

  Total energy                       (au) =          -2.863865453136
  Standard error                        +/-           0.002242298496

  Kinetic energy KEI (used in Total) (au) =           2.825588233732
  Standard error                        +/-           0.014553005596

  Kinetic energy TI                  (au) =           2.839423305582
  Standard error                        +/-           0.007581742033

  Kinetic energy FISQ                (au) =           2.853258377432
  Standard error                        +/-           0.000894029154

  Potential energy                   (au) =          -5.689453686869
  Standard error                        +/-           0.014785201746

  e-e interaction                    (au) =           1.019529972959
  Standard error                        +/-           0.002668571522

  e-n interaction                    (au) =          -6.708983659828
  Standard error                        +/-           0.015526165967

  Variance of local energy           (au) =           0.498395530934
  Standard error                        +/-           0.024764375794

  Maximum distance from origin       (au) =           5.280784809793


 Time taken in block    : : :        0.5200 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -2.863865453136 +/- 0.002242298496      No correction
 -2.863865453136 +/- 0.002536947692      Correlation time method
 -2.863865453136 +/- 0.002569178749      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.498395530934

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


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

 =========================================
 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                  : 25000
 Total number of configurations                        : 100000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             42
 Number of configurations       :          25000
 -----------------------------------------------
 Electron positions             :       1.14 MiB
 Other energy buffers           :        976 KiB
 Local energies                 :       32.8 MiB
 NL2SOL work array (real)       :       34.3 MiB
 NL2SOL work array (int)        :          408 B
 -----------------------------------------------
 Total memory required          :       69.2 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
 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

     Filter-weighted var. of energy (a.u.)  :   8.095011E-02
            Filt.-weig. mean energy (a.u.)  :  -2.882610E+00
                    Configs filtered/total  :   83 / 100000

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

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

 Current parameters:
 Ju  5.84452974E-04     7.65399966E-04    -6.71174802E-04     6.02239917E-04
    -3.20972872E-04     1.04644022E-04    -1.80916624E-05     1.28984484E-06
 JX -1.38360261E-02    -9.62478035E-05    -1.07798892E-04    -1.34164416E-04
    -1.09303743E-04     8.67499542E-05    -2.22834736E-05     2.00919531E-06
 Jf -3.32063259E-05    -4.85767791E-05     4.12855879E-06     3.22242538E-05
    -1.95866316E-05     4.75946468E-06     4.56398789E-05     1.46697621E-05
    -1.14738448E-05     4.18424555E-06     1.88675104E-05    -1.42245395E-05
    -1.43914398E-05     3.85339145E-06     3.08248592E-06     1.52339677E-06
    -1.14971750E-06     1.19364849E-05    -1.43029946E-05     1.58043632E-06
     2.18229710E-05    -3.62348604E-06    -5.72916897E-08    -4.43376358E-07
    -3.59576737E-08     1.49364892E-07

 Rejected step:
 Variance  :   8.095011E-02 ->   4.823786E-01
 Energy    :  -2.882610E+00 ->  -3.044884E+00

 Current parameters:
 Ju  1.94101931E-04     2.99138891E-04    -1.78157175E-04     1.98471995E-05
     4.06636254E-06    -1.03189304E-06    -6.24294382E-08    -1.59257589E-08
 JX -2.09441879E-03     3.39022244E-04     6.79134360E-04    -3.60232516E-05
    -1.77866402E-05     1.66505393E-05     6.58025464E-06    -1.32909191E-06
 Jf -5.15403818E-06    -9.25414712E-06     3.58874095E-07    -8.45650857E-06
     2.94877777E-06    -2.40972695E-06     1.19332284E-05     2.78579834E-06
    -5.89927516E-06     3.42700350E-06     1.40318083E-06    -9.69376902E-07
    -4.29504320E-07     4.71997418E-07     5.95883372E-07    -1.61784674E-07
     5.97478307E-08     3.87072407E-06    -8.86605456E-08    -1.66714755E-06
    -1.48328219E-06     3.47253700E-07     4.76663896E-08     1.03611823E-07
    -2.65445339E-08     3.42166326E-09

 Accepted step:
     Filter-weighted var. of energy (a.u.)  :   8.095011E-02 ->   2.418939E-02
            Filt.-weig. mean energy (a.u.)  :  -2.882610E+00 ->  -2.893846E+00
                    Configs filtered/total  :   83 -> 88 / 100000


 Writing parameters to correlation.out.1.

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

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

 Current parameters:
 Ju  4.42189935E-04     5.57965391E-04    -2.67865768E-04     1.16825148E-04
    -4.95777369E-06    -5.00943209E-06     9.83775240E-07    -1.16008075E-08
 JX -4.09458449E-03     4.98449513E-04     8.48958116E-04    -1.43755337E-04
     8.26929368E-06     2.52851864E-05     1.90564724E-06    -1.25855363E-06
 Jf -1.39747813E-05    -2.13107596E-05     1.51541340E-06    -4.93815930E-06
     2.93110485E-06    -3.74837604E-06     2.06236426E-05     5.03575013E-06
    -5.62356185E-06     5.47721342E-06     3.74481201E-06    -6.26388055E-06
    -1.02758765E-06     6.12736085E-07    -6.82791615E-07    -1.18472222E-07
     5.19263329E-07     4.68354236E-06    -1.49477982E-06    -1.89907365E-06
     2.62335073E-08     7.81675495E-07    -1.00485471E-07    -1.81179793E-07
     3.22016508E-08    -7.50485521E-08

 Rejected step:
 Variance  :   2.418939E-02 ->   3.103070E-02
 Energy    :  -2.893846E+00 ->  -2.894348E+00

 Current parameters:
 Ju  3.28787751E-04     3.59620003E-04    -1.98626087E-04     5.02949204E-05
     3.50066495E-06    -2.53361067E-06     2.61262356E-08     3.68815778E-08
 JX -2.64796928E-03     5.17616022E-04     8.23560773E-04    -7.42639247E-05
    -1.42501842E-05     2.25535365E-05     7.11908062E-06    -1.94733393E-06
 Jf -9.99214145E-06    -1.51523123E-05     8.33298758E-07    -1.00152625E-05
     4.19346947E-06    -3.61261872E-06     1.47859915E-05     3.09185185E-06
    -5.56495950E-06     4.14208323E-06     1.92347887E-06    -2.20326695E-06
    -6.44525359E-07     5.94113088E-07     4.26600508E-07    -2.59456380E-07
     2.97390829E-07     4.56305258E-06    -3.24013437E-07    -2.05659003E-06
    -1.44082792E-06     5.27526677E-07    -3.74775681E-09     1.29710680E-07
    -4.96542543E-08    -8.23018732E-09

 Accepted step:
     Filter-weighted var. of energy (a.u.)  :   2.418939E-02 ->   9.364197E-03
            Filt.-weig. mean energy (a.u.)  :  -2.893846E+00 ->  -2.894190E+00
                    Configs filtered/total  :   88 -> 241 / 100000


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 6
 NL2SOL iteration     : 3

 Current parameters:
 Ju  4.70416573E-04     4.87293074E-04    -2.29909525E-04     8.96664117E-05
     2.71608655E-07    -4.16889526E-06     4.61105694E-07     3.73557692E-08
 JX -3.39434580E-03     6.29266107E-04     8.52868778E-04    -1.07711025E-04
     2.43552120E-06     2.49406497E-05     4.62650898E-06    -1.66755288E-06
 Jf -1.38683895E-05    -1.99182797E-05     1.45663764E-06    -8.62542784E-06
     4.31915416E-06    -4.47896145E-06     1.81953924E-05     3.85909514E-06
    -5.05251758E-06     5.32134834E-06     2.99578242E-06    -4.29169549E-06
    -9.08438472E-07     6.61010993E-07    -1.14289067E-07    -2.95810271E-07
     5.52570147E-07     4.59286221E-06    -8.55957439E-07    -2.23499444E-06
    -8.78774997E-07     7.38161692E-07    -6.82660214E-08     8.43636423E-08
    -3.63722504E-08    -4.79284649E-08

 Rejected step:
 Variance  :   9.364197E-03 ->   9.713774E-03
 Energy    :  -2.894190E+00 ->  -2.894885E+00

 Current parameters:
 Ju  4.07259826E-04     3.81945280E-04    -2.11463718E-04     6.36920238E-05
     2.82422756E-06    -3.17384835E-06     1.14591895E-07     4.21062908E-08
 JX -2.94135759E-03     6.07120624E-04     8.40218832E-04    -9.00933016E-05
    -7.43439702E-06     2.49480892E-05     6.85421311E-06    -2.04576948E-06
 Jf -1.22545675E-05    -1.78316503E-05     1.16980307E-06    -1.09336839E-05
     4.47178986E-06    -4.23665654E-06     1.58858277E-05     3.20103742E-06
    -5.06711714E-06     4.52646518E-06     2.31084382E-06    -2.56564597E-06
    -7.49808263E-07     6.49692508E-07     3.06033423E-07    -3.10186070E-07
     4.12964844E-07     4.64018477E-06    -4.25961416E-07    -2.25950652E-06
    -1.35606540E-06     6.21465293E-07    -2.50019645E-08     1.41256725E-07
    -5.93357632E-08    -1.50275201E-08

 Accepted step:
     Filter-weighted var. of energy (a.u.)  :   9.364197E-03 ->   3.590180E-03
            Filt.-weig. mean energy (a.u.)  :  -2.894190E+00 ->  -2.897462E+00
                    Configs filtered/total  :   241 -> 352 / 100000


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 8
 NL2SOL iteration     : 4

 Current parameters:
 Ju  4.82831384E-04     4.47143419E-04    -2.22604835E-04     8.16493421E-05
     1.32083336E-06    -3.89201377E-06     3.35081138E-07     3.80337724E-08
 JX -3.23527292E-03     6.73679551E-04     8.22769794E-04    -1.08007185E-04
     3.97415420E-06     2.61492794E-05     5.38320411E-06    -1.83229191E-06
 Jf -1.43850438E-05    -2.01093982E-05     1.52497237E-06    -1.03137322E-05
     4.55479059E-06    -4.81473234E-06     1.76037773E-05     3.56023187E-06
    -4.65563190E-06     5.20446864E-06     2.88195489E-06    -3.65239153E-06
    -8.57465679E-07     6.77961578E-07     8.28613614E-08    -3.45511160E-07
     5.53015907E-07     4.58127077E-06    -6.90684430E-07    -2.35728198E-06
    -1.09407535E-06     7.30474166E-07    -5.74754703E-08     1.35009883E-07
    -5.87572712E-08    -3.41777564E-08

 Accepted step:
     Filter-weighted var. of energy (a.u.)  :   3.590180E-03 ->   3.344936E-03
            Filt.-weig. mean energy (a.u.)  :  -2.897462E+00 ->  -2.897949E+00
                    Configs filtered/total  :   352 -> 267 / 100000


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 9
 NL2SOL iteration     : 5

 Current parameters:
 Ju  5.30783915E-04     4.70382108E-04    -2.32217572E-04     9.01720605E-05
     4.02446204E-07    -4.25051420E-06     4.54694951E-07     2.89094234E-08
 JX -3.41446065E-03     7.11349486E-04     7.86535601E-04    -1.18593312E-04
     1.11788371E-05     2.70132232E-05     4.59120411E-06    -1.74777435E-06
 Jf -1.54506420E-05    -2.12873229E-05     1.78221716E-06    -1.02791178E-05
     4.47368929E-06    -5.08863404E-06     1.82343030E-05     3.67152636E-06
    -4.25460989E-06     5.49136987E-06     3.22716600E-06    -3.98483141E-06
    -9.31262834E-07     6.98875086E-07    -3.02119417E-08    -3.57670758E-07
     6.17981604E-07     4.51422168E-06    -7.96748897E-07    -2.44993047E-06
    -9.92941498E-07     7.84486787E-07    -6.99192227E-08     1.23252923E-07
    -5.75188927E-08    -4.29055685E-08

 Accepted step:
     Filter-weighted var. of energy (a.u.)  :   3.344936E-03 ->   1.803479E-03
            Filt.-weig. mean energy (a.u.)  :  -2.897949E+00 ->  -2.899779E+00
                    Configs filtered/total  :   267 -> 323 / 100000


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 10
 NL2SOL iteration     : 6

 Current parameters:
 Ju  5.76979671E-04     5.10788281E-04    -2.39718056E-04     1.00237078E-04
    -9.22041240E-07    -4.61575607E-06     6.38143123E-07     1.61207058E-08
 JX -3.60693544E-03     7.39455196E-04     7.56733135E-04    -1.27991042E-04
     1.76640673E-05     2.73381306E-05     3.68497204E-06    -1.62374161E-06
 Jf -1.64637444E-05    -2.22563391E-05     2.02398550E-06    -9.83584703E-06
     4.30402746E-06    -5.25926479E-06     1.90170499E-05     3.88676101E-06
    -3.89971930E-06     5.82857796E-06     3.61236999E-06    -4.56649765E-06
    -9.93264678E-07     7.06152823E-07    -1.56342701E-07    -3.56631267E-07
     6.75185278E-07     4.40131407E-06    -9.59922692E-07    -2.48498567E-06
    -8.25883604E-07     8.36475732E-07    -8.53669389E-08     9.70907960E-08
    -5.10110909E-08    -5.46706067E-08

 Accepted step:
     Filter-weighted var. of energy (a.u.)  :   1.803479E-03 ->   1.710872E-03
            Filt.-weig. mean energy (a.u.)  :  -2.899779E+00 ->  -2.900084E+00
                    Configs filtered/total  :   323 -> 281 / 100000


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 11
 NL2SOL iteration     : 7

 Current parameters:
 Ju  6.02549342E-04     5.19762848E-04    -2.45361851E-04     1.04201509E-04
    -1.51183611E-06    -4.77387752E-06     7.12893042E-07     7.17577832E-09
 JX -3.68945460E-03     7.54967958E-04     7.25280267E-04    -1.34728749E-04
     2.13749951E-05     2.79040894E-05     3.34955016E-06    -1.60647520E-06
 Jf -1.69926249E-05    -2.27357029E-05     2.17690655E-06    -9.83973553E-06
     4.20540675E-06    -5.38514315E-06     1.92824031E-05     3.92043504E-06
    -3.62241901E-06     5.94893816E-06     3.81341077E-06    -4.68851425E-06
    -1.02700219E-06     7.16287360E-07    -2.06733590E-07    -3.54990112E-07
     6.97344278E-07     4.34015624E-06    -1.00960213E-06    -2.52808322E-06
    -7.79964975E-07     8.59506422E-07    -9.04325035E-08     8.29801137E-08
    -4.83337015E-08    -5.87326935E-08

 Accepted step:
     Filter-weighted var. of energy (a.u.)  :   1.710872E-03 ->   8.722195E-04
            Filt.-weig. mean energy (a.u.)  :  -2.900084E+00 ->  -2.901422E+00
                    Configs filtered/total  :   281 -> 464 / 100000


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 12
 NL2SOL iteration     : 8

 Current parameters:
 Ju  6.26027724E-04     5.39532703E-04    -2.48383978E-04     1.08632441E-04
    -2.38331865E-06    -4.90579169E-06     8.30217315E-07    -6.96424752E-09
 JX -3.72502632E-03     7.67054818E-04     6.92191598E-04    -1.36504864E-04
     2.56623859E-05     2.74950060E-05     2.66598742E-06    -1.46372385E-06
 Jf -1.74757320E-05    -2.31088273E-05     2.30260698E-06    -9.76898274E-06
     3.94318651E-06    -5.37860456E-06     1.95561439E-05     4.06169583E-06
    -3.29620292E-06     6.07855030E-06     4.06270239E-06    -5.00038473E-06
    -1.04561346E-06     7.16095682E-07    -2.63947641E-07    -3.56436014E-07
     7.12837313E-07     4.20339964E-06    -1.09850599E-06    -2.51448825E-06
    -6.85345896E-07     8.84926473E-07    -9.94117934E-08     6.56032769E-08
    -4.36889345E-08    -6.36775230E-08

 Accepted step:
     Filter-weighted var. of energy (a.u.)  :   8.722195E-04 ->   7.033332E-04
            Filt.-weig. mean energy (a.u.)  :  -2.901422E+00 ->  -2.901733E+00
                    Configs filtered/total  :   464 -> 518 / 100000


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 13
 NL2SOL iteration     : 9

 Current parameters:
 Ju  6.64028277E-04     5.91137199E-04    -2.58738646E-04     1.19762468E-04
    -4.34823457E-06    -5.27202477E-06     1.09224524E-06    -3.69759007E-08
 JX -3.85528428E-03     7.82299096E-04     6.49302755E-04    -1.40670842E-04
     3.13464392E-05     2.64432662E-05     1.35968412E-06    -1.18071430E-06
 Jf -1.79643378E-05    -2.38175629E-05     2.50378332E-06    -8.91470409E-06
     3.33126982E-06    -5.23015661E-06     2.03741542E-05     4.46750500E-06
    -2.91281538E-06     6.40150764E-06     4.56501834E-06    -5.85133313E-06
    -1.06834684E-06     7.07975749E-07    -3.98610585E-07    -3.30350653E-07
     7.28270785E-07     4.00830117E-06    -1.32763793E-06    -2.49377156E-06
    -4.19174050E-07     9.27061674E-07    -1.16341242E-07    -1.02487018E-09
    -2.62607426E-08    -7.57775576E-08

 Rejected step:
 Variance  :   7.033332E-04 ->   1.263720E-03
 Energy    :  -2.901733E+00 ->  -2.900911E+00

 Current parameters:
 Ju  6.40630283E-04     5.47891402E-04    -2.51109517E-04     1.10813916E-04
    -2.84422227E-06    -4.95910811E-06     8.95717296E-07    -1.78414205E-08
 JX -3.72889853E-03     7.74384110E-04     6.64389755E-04    -1.39008306E-04
     2.84306012E-05     2.74479438E-05     2.30620569E-06    -1.39581480E-06
 Jf -1.77359646E-05    -2.33214279E-05     2.38169462E-06    -9.80930487E-06
     3.76013413E-06    -5.38799493E-06     1.96825428E-05     4.12900044E-06
    -3.06024730E-06     6.14081900E-06     4.21947081E-06    -5.13770022E-06
    -1.05337369E-06     7.18722595E-07    -2.94134409E-07    -3.57381765E-07
     7.20599440E-07     4.11833480E-06    -1.14214283E-06    -2.51669032E-06
    -6.39436591E-07     8.99655068E-07    -1.03934415E-07     5.51537981E-08
    -4.12369222E-08    -6.64254228E-08

 Accepted step:
     Filter-weighted var. of energy (a.u.)  :   7.033332E-04 ->   4.593134E-04
            Filt.-weig. mean energy (a.u.)  :  -2.901733E+00 ->  -2.902388E+00
                    Configs filtered/total  :   518 -> 663 / 100000


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 15
 NL2SOL iteration     : 10

 Current parameters:
 Ju  6.53589418E-04     5.57680654E-04    -2.51949373E-04     1.12587266E-04
    -3.37339905E-06    -4.97869589E-06     9.69644006E-07    -3.02353222E-08
 JX -3.72739350E-03     7.78911908E-04     6.41160260E-04    -1.39250649E-04
     3.09018960E-05     2.72107333E-05     1.95576845E-06    -1.33272071E-06
 Jf -1.79296720E-05    -2.34512854E-05     2.44355262E-06    -9.83318554E-06
     3.55304849E-06    -5.36139782E-06     1.97892782E-05     4.21372173E-06
    -2.80733884E-06     6.17324539E-06     4.36488895E-06    -5.31298080E-06
    -1.05431071E-06     7.18968460E-07    -3.21020640E-07    -3.56756464E-07
     7.29786596E-07     4.01092426E-06    -1.18794444E-06    -2.50097994E-06
    -5.81659567E-07     9.12477780E-07    -1.09053896E-07     4.22019147E-08
    -3.89899465E-08    -6.94471116E-08

 Accepted step:
     Filter-weighted var. of energy (a.u.)  :   4.593134E-04 ->   3.896355E-04
            Filt.-weig. mean energy (a.u.)  :  -2.902388E+00 ->  -2.902651E+00
                    Configs filtered/total  :   663 -> 739 / 100000


 Writing parameters to correlation.out.1.

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

 NL2SOL return code : 10
 Exceeded OPT_MAXITER iterations.

 Optimization halted: minimum not reached within target accuracy.

 Iterations           : 10
 Function evaluations : 26
 Variance reduced to  : 0.38963547E-03

 Writing parameters to correlation.out.1.


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

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


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  8.0508E-02
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  52.8180
 Acceptance ratio <levels 1-2>     (%)  =  50.3572
 Diffusion constant           (Bohr^2)  = 1.0670E-01
 Correlation time              (steps)  = 1.5349E+00 +- 2.2322E-02
 Efficiency               (au^-2 s^-1)  = 1.1287E+08
 No. of VMC steps per MPI process       = 25000

  Block average energies (au)

  Total energy                       (au) =          -2.903730086087
  Standard error                        +/-           0.000070201043

  Kinetic energy KEI (used in Total) (au) =           2.911137926129
  Standard error                        +/-           0.015366269097

  Kinetic energy TI                  (au) =           2.912665393203
  Standard error                        +/-           0.007720816262

  Kinetic energy FISQ                (au) =           2.914192860278
  Standard error                        +/-           0.000576560838

  Potential energy                   (au) =          -5.814868012216
  Standard error                        +/-           0.015364071889

  e-e interaction                    (au) =           0.945866971731
  Standard error                        +/-           0.002350055798

  e-n interaction                    (au) =          -6.760734983947
  Standard error                        +/-           0.016033050623

  Variance of local energy           (au) =           0.000493319230
  Standard error                        +/-           0.000013051666

  Maximum distance from origin       (au) =           6.417596398655


 Time taken in block    : : :        1.1700 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -2.903730086087 +/- 0.000070201043      No correction
 -2.903730086087 +/- 0.000086974119      Correlation time method
 -2.903730086087 +/- 0.000090562334      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.000493319230

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


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

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

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

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 4
 Number of configurations per process                  : 25000
 Total number of configurations                        : 100000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             45
 Number of configurations       :          25000
 -----------------------------------------------
 Electron positions             :       1.14 MiB
 Other energy buffers           :        976 KiB
 Local energies                 :       35.0 MiB
 NL2SOL work array (real)       :       36.6 MiB
 NL2SOL work array (int)        :          420 B
 -----------------------------------------------
 Total memory required          :       73.8 MiB
 -----------------------------------------------

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

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

 Current parameters:
 Ju  6.00000000E+00     6.53589418E-04     5.57680654E-04    -2.51949373E-04
     1.12587266E-04    -3.37339905E-06    -4.97869589E-06     9.69644006E-07
    -3.02353222E-08 JX  5.00000000E+00    -3.72739350E-03     7.78911908E-04
     6.41160260E-04    -1.39250649E-04     3.09018960E-05     2.72107333E-05
     1.95576845E-06    -1.33272071E-06 Jf  5.00000000E+00    -1.79296720E-05
    -2.34512854E-05     2.44355262E-06    -9.83318554E-06     3.55304849E-06
    -5.36139782E-06     1.97892782E-05     4.21372173E-06    -2.80733884E-06
     6.17324539E-06     4.36488895E-06    -5.31298080E-06    -1.05431071E-06
     7.18968460E-07    -3.21020640E-07    -3.56756464E-07     7.29786596E-07
     4.01092426E-06    -1.18794444E-06    -2.50097994E-06    -5.81659567E-07
     9.12477780E-07    -1.09053896E-07     4.22019147E-08    -3.89899465E-08
    -6.94471116E-08

     Filter-weighted var. of energy (a.u.)  :   3.470137E-04
            Filt.-weig. mean energy (a.u.)  :  -2.903656E+00
                    Configs filtered/total  :   688 / 100000

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

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

 Current parameters:
 Ju  5.91525779E+00     1.06966678E-03     7.10736637E-04    -6.18850336E-04
     5.10750376E-04    -2.48934610E-04     7.85503647E-05    -1.33379078E-05
     9.48281521E-07 JX  5.48506604E+00    -7.77063916E-03    -1.97374046E-04
    -1.41594500E-04    -9.71567439E-05    -5.01115742E-05     4.91703751E-05
    -1.58565033E-05     1.19441569E-06 Jf  5.36125034E+00    -2.18563642E-05
    -3.70011571E-05     1.75622898E-05     3.00039635E-05    -1.94800922E-05
     6.19208964E-06     3.35236647E-05     1.22914774E-05    -4.18627913E-06
     4.13454684E-06     1.57806948E-05    -1.16055993E-05    -1.09367738E-05
     3.50278734E-06     1.98145758E-06     1.46782201E-06    -1.25824586E-06
     7.48683306E-06    -1.18995522E-05     1.95834889E-06     1.94567964E-05
    -4.06394426E-06     1.24539011E-08     2.07246803E-07    -1.33590566E-07
     1.78768365E-07

 Rejected step:
 Variance  :   3.470137E-04 ->   1.089994E-02
 Energy    :  -2.903656E+00 ->  -2.908348E+00

 Current parameters:
 Ju  6.41777246E+00     1.00418498E-03     6.50936205E-04    -2.75886804E-04
     1.46827656E-04    -1.57187535E-05    -6.10604437E-06     2.21949485E-06
    -2.33727829E-07 JX  5.08436144E+00    -4.40222189E-03     5.78922436E-04
     6.06813481E-04    -1.37085987E-04     2.30582659E-05     2.18082057E-05
    -6.09624760E-07    -9.31401302E-07 Jf  5.05708288E+00    -1.73390044E-05
    -2.57560563E-05     6.38866900E-06    -2.80319259E-06    -9.31360237E-07
    -2.51428099E-06     2.24814156E-05     5.50562503E-06    -1.90970791E-06
     6.43942385E-06     5.87278755E-06    -8.48689223E-06    -1.08718990E-06
     5.35353334E-07    -5.63381209E-07     3.12435961E-08     4.49524659E-07
     3.22217837E-06    -2.19055264E-06    -1.85451252E-06     1.12518756E-06
     8.68035589E-07    -1.46664022E-07    -5.32960718E-07     6.48596606E-08
    -7.71295289E-08

 Accepted step:
     Filter-weighted var. of energy (a.u.)  :   3.470137E-04 ->   3.253801E-04
            Filt.-weig. mean energy (a.u.)  :  -2.903656E+00 ->  -2.903726E+00
                    Configs filtered/total  :   688 -> 661 / 100000


 Writing parameters to correlation.out.2.

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

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

 Current parameters:
 Ju  6.60673028E+00     1.04125491E-03     6.13610633E-04    -3.13189934E-04
     1.60881954E-04    -2.25357822E-05    -5.86230712E-06     2.43368322E-06
    -2.58546187E-07 JX  5.21126626E+00    -5.31483259E-03     3.34267189E-04
     5.74254453E-04    -1.49650726E-04     1.59138625E-05     2.06379464E-05
    -3.02201499E-06    -3.30719251E-07 Jf  5.15591492E+00    -1.68092537E-05
    -2.83391546E-05     9.81047548E-06     7.02817617E-06    -5.66024694E-06
     1.59450374E-07     2.51854565E-05     5.82100971E-06    -2.40226036E-06
     6.12785130E-06     7.12907776E-06    -1.03784245E-05    -1.64146259E-06
     2.56696308E-07    -4.14603548E-07     6.73599667E-07    -2.24098245E-08
     3.40702724E-06    -3.43227359E-06    -1.14545486E-06     3.30703436E-06
     5.68385962E-07    -1.02948335E-07    -9.61280061E-07     6.92177412E-08
    -2.26704105E-08

 Accepted step:
     Filter-weighted var. of energy (a.u.)  :   3.253801E-04 ->   1.251756E-04
            Filt.-weig. mean energy (a.u.)  :  -2.903726E+00 ->  -2.903478E+00
                    Configs filtered/total  :   661 -> 914 / 100000


 Writing parameters to correlation.out.2.

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

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

 Current parameters:
 Ju  6.34650900E+00     1.43571719E-03     6.52991157E-04    -3.55862509E-04
     1.83685266E-04    -2.97597540E-05    -3.79626360E-06     2.24365875E-06
    -2.51030542E-07 JX  5.36835555E+00    -6.89581186E-03    -4.42606524E-05
     4.29605945E-04    -1.59033491E-04     1.50661361E-05     2.23964125E-05
    -5.97624144E-06     3.81519242E-07 Jf  5.24707246E+00    -1.90860466E-05
    -3.02690935E-05     1.09062591E-05     1.22893158E-05    -8.45169356E-06
     1.54620202E-06     2.69334720E-05     5.80405867E-06    -3.18107374E-06
     4.74303175E-06     8.73513255E-06    -1.08068954E-05    -2.74842717E-06
     2.58155333E-07    -3.87718186E-07     1.19207852E-06    -4.15193679E-07
     4.05106853E-06    -4.57577212E-06    -6.21616930E-07     5.71321635E-06
    -2.16609454E-08    -2.86903915E-08    -8.40884110E-07    -3.46612623E-08
     5.90979032E-08

 Rejected step:
 Variance  :   1.251756E-04 ->   2.180536E-04
 Energy    :  -2.903478E+00 ->  -2.903690E+00

 Current parameters:
 Ju  8.60237427E+00     5.85538595E-04     3.72802891E-04    -3.64813604E-04
     1.31395086E-04    -3.12789783E-05    -7.09058174E-06     2.40527645E-06
    -2.49391636E-07 JX  6.74820736E+00    -6.46423955E-03     3.33890486E-04
     5.64880963E-04    -2.62092013E-04    -5.45101022E-05     6.22613756E-07
    -6.38267623E-06    -1.00225596E-06 Jf  4.85800083E+00    -2.08196050E-05
    -2.71653098E-05     1.16911449E-05     7.51280160E-06    -3.80242449E-06
     1.35960538E-06     2.81077461E-05     6.24586559E-06    -3.18759592E-06
     6.31106505E-06     7.49075795E-06    -9.81187238E-06    -2.05852953E-06
     3.64608764E-07    -2.18177028E-07     7.50078488E-07    -3.00604042E-08
     2.82285336E-06    -3.36607886E-06    -1.34461388E-06     2.46350807E-06
     5.75608317E-07    -1.15208340E-07    -9.83073397E-07     7.06235328E-08
    -1.73755746E-08

 Rejected step:
 Variance  :   1.251756E-04 ->   2.928334E-01
 Energy    :  -2.903478E+00 ->  -3.265048E+00

 Current parameters:
 Ju  6.55197263E+00     1.07291491E-03     6.20464240E-04    -3.18766648E-04
     1.60698878E-04    -2.22431294E-05    -5.63340902E-06     2.40950057E-06
    -2.60763586E-07 JX  5.24898777E+00    -5.44151642E-03     2.98939916E-04
     5.92680877E-04    -1.56330069E-04     1.81184867E-05     2.12020755E-05
    -3.49493202E-06    -2.08003424E-07 Jf  5.17611282E+00    -1.68235552E-05
    -2.83698849E-05     1.00472725E-05     7.48779227E-06    -5.97025048E-06
     3.56019861E-07     2.53902201E-05     5.85341389E-06    -2.35070906E-06
     5.95015191E-06     7.22040493E-06    -1.04720969E-05    -1.65624110E-06
     2.21683831E-07    -3.75569063E-07     7.34263318E-07    -7.14721772E-08
     3.35418679E-06    -3.51986359E-06    -1.05018482E-06     3.54241524E-06
     5.22699028E-07    -9.11457942E-08    -1.00299580E-06     6.48001364E-08
    -1.30142754E-08

 Accepted step:
     Filter-weighted var. of energy (a.u.)  :   1.251756E-04 ->   8.835131E-05
            Filt.-weig. mean energy (a.u.)  :  -2.903478E+00 ->  -2.903312E+00
                    Configs filtered/total  :   914 -> 901 / 100000


 Writing parameters to correlation.out.2.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 8
 NL2SOL iteration     : 4

 Current parameters:
 Ju  6.51328829E+00     1.10757385E-03     6.20608358E-04    -3.19824304E-04
     1.60882789E-04    -2.23930953E-05    -5.49371034E-06     2.40065510E-06
    -2.62661995E-07 JX  5.29531224E+00    -5.57364549E-03     2.45949971E-04
     6.14579680E-04    -1.59483809E-04     2.03908612E-05     2.10905970E-05
    -4.11575598E-06    -6.37495641E-08 Jf  5.19720487E+00    -1.70462645E-05
    -2.84131711E-05     1.03335184E-05     8.09903365E-06    -6.15691546E-06
     5.41231511E-07     2.53826326E-05     5.79488741E-06    -2.39322501E-06
     5.73234106E-06     7.28205103E-06    -1.05323273E-05    -1.70275743E-06
     1.88400328E-07    -3.63902562E-07     8.06104052E-07    -1.07392178E-07
     3.37462271E-06    -3.57213074E-06    -9.98812239E-07     3.77224420E-06
     4.71179603E-07    -8.16811882E-08    -1.03957430E-06     6.11413861E-08
    -6.74538992E-09

 Accepted step:
     Filter-weighted var. of energy (a.u.)  :   8.835131E-05 ->   8.469230E-05
            Filt.-weig. mean energy (a.u.)  :  -2.903312E+00 ->  -2.903246E+00
                    Configs filtered/total  :   901 -> 897 / 100000


 Writing parameters to correlation.out.2.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 9
 NL2SOL iteration     : 5

 Current parameters:
 Ju  6.06293106E+00     1.25820260E-03     6.61062830E-04    -3.42289548E-04
     1.64654534E-04    -2.03043550E-05    -5.25730948E-06     2.36646060E-06
    -2.74942053E-07 JX  5.05335726E+00    -5.64461630E-03     2.87380645E-04
     7.29762845E-04    -1.49121156E-04     3.09510056E-05     2.41594241E-05
    -4.38807803E-06     2.85861764E-07 Jf  5.24490091E+00    -1.54772534E-05
    -2.78529250E-05     1.06168747E-05     9.01150403E-06    -6.28413597E-06
     4.67473417E-07     2.52300123E-05     5.72822434E-06    -2.66156252E-06
     5.30463336E-06     7.06955911E-06    -1.05890446E-05    -1.67127726E-06
     1.25537076E-07    -3.33494863E-07     8.34794976E-07    -1.17266112E-07
     3.52907367E-06    -3.58912474E-06    -9.14633636E-07     4.01699802E-06
     4.30197741E-07    -6.53968289E-08    -1.06203182E-06     5.67750258E-08
    -3.08645787E-09

 Rejected step:
 Variance  :   8.469230E-05 ->   1.598947E-04
 Energy    :  -2.903246E+00 ->  -2.903446E+00

 Current parameters:
 Ju  6.48381951E+00     1.20865379E-03     6.12798194E-04    -3.26604359E-04
     1.62246815E-04    -2.28947438E-05    -5.24649344E-06     2.35536472E-06
    -2.57034478E-07 JX  5.38585017E+00    -5.83815824E-03     1.42911193E-04
     6.21432703E-04    -1.67495481E-04     2.23677381E-05     2.03540114E-05
    -4.93844131E-06     1.44127695E-07 Jf  5.23447170E+00    -1.72409699E-05
    -2.85021229E-05     1.07369056E-05     9.29867392E-06    -6.63083295E-06
     9.29070619E-07     2.54304600E-05     5.66238513E-06    -2.67658098E-06
     5.24834418E-06     7.47831984E-06    -1.06399411E-05    -1.87401264E-06
     1.26679709E-07    -3.76885989E-07     9.33471773E-07    -1.92615384E-07
     3.45360557E-06    -3.71447058E-06    -8.55956889E-07     4.25085763E-06
     3.62121492E-07    -6.21964133E-08    -1.05495743E-06     4.55649703E-08
     9.35593098E-09

 Accepted step:
     Filter-weighted var. of energy (a.u.)  :   8.469230E-05 ->   8.365236E-05
            Filt.-weig. mean energy (a.u.)  :  -2.903246E+00 ->  -2.903227E+00
                    Configs filtered/total  :   897 -> 881 / 100000


 Writing parameters to correlation.out.2.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 11
 NL2SOL iteration     : 6

 Current parameters:
 Ju  5.48265673E+00     1.49224557E-03     6.41436615E-04    -3.74877847E-04
     1.59725579E-04    -1.96249088E-05    -4.35854177E-06     2.38984469E-06
    -3.18121374E-07 JX  5.30389339E+00    -5.71773892E-03     1.54160674E-04
     6.47593272E-04    -1.41619623E-04     3.51612270E-05     2.22468343E-05
    -5.07101728E-06     5.97128381E-07 Jf  5.29433290E+00    -1.70866410E-05
    -2.83380729E-05     1.07115524E-05     9.57598481E-06    -6.73262219E-06
     7.27885142E-07     2.50283676E-05     5.71092263E-06    -3.61860642E-06
     4.40942403E-06     7.16543766E-06    -1.08047277E-05    -1.94298819E-06
     6.18121911E-08    -3.90543191E-07     9.20685603E-07    -2.07659287E-07
     3.86780759E-06    -3.72655131E-06    -7.56844543E-07     4.52485269E-06
     3.43659524E-07    -4.09774526E-08    -1.04475380E-06     4.22383342E-08
     1.77888189E-08

 Rejected step:
 Variance  :   8.365236E-05 ->   2.033460E-03
 Energy    :  -2.903227E+00 ->  -2.904285E+00

 Current parameters:
 Ju  6.32374118E+00     1.23450146E-03     6.15800436E-04    -3.30792830E-04
     1.61554868E-04    -2.25660079E-05    -5.07076016E-06     2.37399146E-06
    -2.66860421E-07 JX  5.37898498E+00    -5.83128736E-03     1.42696241E-04
     6.24720445E-04    -1.63552926E-04     2.43227608E-05     2.07633521E-05
    -4.91118409E-06     1.64751445E-07 Jf  5.24180141E+00    -1.72553535E-05
    -2.84918835E-05     1.07354868E-05     9.35538341E-06    -6.64299953E-06
     8.89900717E-07     2.53770027E-05     5.66762132E-06    -2.74366712E-06
     5.16067566E-06     7.45670816E-06    -1.06636588E-05    -1.87395735E-06
     1.24359654E-07    -3.74445614E-07     9.34852964E-07    -1.93423961E-07
     3.50730318E-06    -3.71668408E-06    -8.60869585E-07     4.27825954E-06
     3.60868880E-07    -5.97660673E-08    -1.05607241E-06     4.52199635E-08
     1.03115365E-08

 Accepted step:
     Filter-weighted var. of energy (a.u.)  :   8.365236E-05 ->   7.820721E-05
            Filt.-weig. mean energy (a.u.)  :  -2.903227E+00 ->  -2.903137E+00
                    Configs filtered/total  :   881 -> 856 / 100000


 Writing parameters to correlation.out.2.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 13
 NL2SOL iteration     : 7

 Current parameters:
 Ju  6.21464066E+00     1.24118704E-03     6.17428992E-04    -3.41206094E-04
     1.62118277E-04    -2.19956968E-05    -5.03074197E-06     2.34248986E-06
    -2.65755180E-07 JX  5.38015800E+00    -5.84209163E-03     1.42179123E-04
     6.26300346E-04    -1.63540737E-04     2.45336603E-05     2.07439456E-05
    -5.00923597E-06     2.19388784E-07 Jf  5.24339034E+00    -1.72455722E-05
    -2.84854321E-05     1.07455627E-05     9.34414084E-06    -6.65648475E-06
     9.03241605E-07     2.53718372E-05     5.68029638E-06    -2.86215623E-06
     5.09392915E-06     7.43611350E-06    -1.06449194E-05    -1.89665557E-06
     1.14778326E-07    -3.72508730E-07     9.38856293E-07    -1.98475612E-07
     3.56481406E-06    -3.71538750E-06    -8.48688261E-07     4.31443630E-06
     3.54360641E-07    -5.52328907E-08    -1.05616139E-06     4.48884278E-08
     1.09632568E-08

 Accepted step:
     Filter-weighted var. of energy (a.u.)  :   7.820721E-05 ->   7.453259E-05
            Filt.-weig. mean energy (a.u.)  :  -2.903137E+00 ->  -2.903135E+00
                    Configs filtered/total  :   856 -> 829 / 100000


 Writing parameters to correlation.out.2.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 14
 NL2SOL iteration     : 8

 Current parameters:
 Ju  6.26025619E+00     1.22606871E-03     6.13971622E-04    -3.44128514E-04
     1.63180064E-04    -2.21452830E-05    -5.15460595E-06     2.30112180E-06
    -2.57379632E-07 JX  5.39613110E+00    -5.89578338E-03     1.34640446E-04
     6.31829709E-04    -1.67004504E-04     2.40483786E-05     2.06359161E-05
    -5.25102407E-06     2.68453669E-07 Jf  5.24542170E+00    -1.72450223E-05
    -2.84396637E-05     1.08069359E-05     9.42747080E-06    -6.66342346E-06
     9.64970069E-07     2.53849542E-05     5.66251448E-06    -2.87222981E-06
     5.06446495E-06     7.46339429E-06    -1.06313306E-05    -1.90298930E-06
     1.05334715E-07    -3.68862719E-07     9.50785158E-07    -2.09139618E-07
     3.55336841E-06    -3.72837111E-06    -8.35447363E-07     4.35449443E-06
     3.40171729E-07    -5.33089249E-08    -1.06037014E-06     4.44875245E-08
     1.23125171E-08

 Accepted step:
     Filter-weighted var. of energy (a.u.)  :   7.453259E-05 ->   7.286378E-05
            Filt.-weig. mean energy (a.u.)  :  -2.903135E+00 ->  -2.903142E+00
                    Configs filtered/total  :   829 -> 830 / 100000


 Writing parameters to correlation.out.2.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 15
 NL2SOL iteration     : 9

 Current parameters:
 Ju  6.28205443E+00     1.23139922E-03     6.12103487E-04    -3.45892462E-04
     1.63612906E-04    -2.23493129E-05    -5.17427296E-06     2.29511673E-06
    -2.56083106E-07 JX  5.41435628E+00    -5.93952673E-03     1.23046559E-04
     6.37994563E-04    -1.69655320E-04     2.40447881E-05     2.06408720E-05
    -5.42741142E-06     2.97190580E-07 Jf  5.24918257E+00    -1.72999034E-05
    -2.84162511E-05     1.08636432E-05     9.52591241E-06    -6.68660608E-06
     1.02695930E-06     2.53779389E-05     5.63694367E-06    -2.88433145E-06
     5.01300998E-06     7.49016693E-06    -1.06371564E-05    -1.91000055E-06
     9.77155400E-08    -3.69816580E-07     9.61428456E-07    -2.18626508E-07
     3.53783546E-06    -3.74167591E-06    -8.14465919E-07     4.39252294E-06
     3.27827048E-07    -5.19301140E-08    -1.06361543E-06     4.41324635E-08
     1.38477577E-08

 Accepted step:
     Filter-weighted var. of energy (a.u.)  :   7.286378E-05 ->   7.211875E-05
            Filt.-weig. mean energy (a.u.)  :  -2.903142E+00 ->  -2.903142E+00
                    Configs filtered/total  :   830 -> 827 / 100000


 Writing parameters to correlation.out.2.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 16
 NL2SOL iteration     : 10

 Current parameters:
 Ju  6.29572799E+00     1.25369311E-03     6.10212622E-04    -3.48707256E-04
     1.64611290E-04    -2.27763096E-05    -5.14979487E-06     2.29897972E-06
    -2.55464633E-07 JX  5.44180000E+00    -6.00775968E-03     1.00312557E-04
     6.47258441E-04    -1.72104005E-04     2.41472404E-05     2.06132834E-05
    -5.66677692E-06     3.47757177E-07 Jf  5.25839681E+00    -1.73919569E-05
    -2.84018574E-05     1.09536447E-05     9.75346124E-06    -6.76843023E-06
     1.14274148E-06     2.53656546E-05     5.58880329E-06    -2.91368364E-06
     4.89568223E-06     7.54552724E-06    -1.06455127E-05    -1.93680039E-06
     8.36651097E-08    -3.75232337E-07     9.85076617E-07    -2.37694517E-07
     3.52850980E-06    -3.76983472E-06    -7.76136302E-07     4.48163316E-06
     3.02172701E-07    -4.80996320E-08    -1.06649108E-06     4.25644876E-08
     1.68237183E-08

 Accepted step:
     Filter-weighted var. of energy (a.u.)  :   7.211875E-05 ->   7.110321E-05
            Filt.-weig. mean energy (a.u.)  :  -2.903142E+00 ->  -2.903141E+00
                    Configs filtered/total  :   827 -> 822 / 100000


 Writing parameters to correlation.out.2.

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

 NL2SOL return code : 10
 Exceeded OPT_MAXITER iterations.

 Optimization halted: minimum not reached within target accuracy.

 Iterations           : 10
 Function evaluations : 27
 Variance reduced to  : 0.71103215E-04

 Writing parameters to correlation.out.2.


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

 ====================================
 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:  8.1402E-02
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  52.6627
 Acceptance ratio <levels 1-2>     (%)  =  50.1260
 Diffusion constant           (Bohr^2)  = 1.0731E-01
 Correlation time              (steps)  = 2.7349E+00 +- 5.1186E-02
 Efficiency               (au^-2 s^-1)  = 7.2288E+08
 No. of VMC steps per MPI process       = 25000

  Block average energies (au)

  Total energy                       (au) =          -2.903665749080
  Standard error                        +/-           0.000045247849

  Kinetic energy KEI (used in Total) (au) =           2.848697761771
  Standard error                        +/-           0.013632865636

  Kinetic energy TI                  (au) =           2.873623769976
  Standard error                        +/-           0.006850798808

  Kinetic energy FISQ                (au) =           2.898549778181
  Standard error                        +/-           0.000590021587

  Potential energy                   (au) =          -5.752363510850
  Standard error                        +/-           0.013638499009

  e-e interaction                    (au) =           0.946818352608
  Standard error                        +/-           0.002330069509

  e-n interaction                    (au) =          -6.699181863459
  Standard error                        +/-           0.014389048480

  Variance of local energy           (au) =           0.000202326017
  Standard error                        +/-           0.000009460665

  Maximum distance from origin       (au) =           5.454396222265


 Time taken in block    : : :        0.2500 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -2.903665749080 +/- 0.000045247849      No correction
 -2.903665749080 +/- 0.000074828723      Correlation time method
 -2.903665749080 +/- 0.000075882658      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.000202326017

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


 Total CASINO CPU time  : : :       27.3900 s
 Total CASINO real time : : :       27.5330 s


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2026/08/25 13:50:07.818

Job finished: Вт 25 авг 2026 13:50:07 +07
