CASINO v3.1.24 (August 2026)
Running on vladimir-kubuntu [linuxpc-gcc-parallel.openblas]
Binary compiled in opt mode
Job started: Вт 25 авг 2026 13:37:15 +07
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                              Quantum Monte Carlo
                          CASINO v3.1.24 (August 2026)

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

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

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

                      Current contact: mdt26 at cantab.net

 ------------------------------------------------------------------------------
 Started 2026/08/25 13:37:16.231

 Running in parallel using 4 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  2
 NED (num down spin electrons)            :  2
 RUNTYPE (type of run)                    :  vmc_opt
 PSI_S  (form for [anti]symmetrizing wfn) :  slater
 ATOM_BASIS_TYPE (atom-centred orb basis) :  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)         :  F
 BACKFLOW (use backflow corrections)      :  T
 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)     :  1
 DTVMC (VMC time step)                    :  1.0000E-01
 OPT_DTVMC (VMC time-step optimization)   :  1
 VMC_NSTEP (num VMC steps)                :  10000
 VMC_NCONFIG_WRITE (num configs to write) :  10000
 VMC_NBLOCK (num VMC blocks)              :  10
 VMC_EQUIL_NSTEP (num equil steps)        :  5000
 VMC_DECORR_PERIOD (length of inner loop) :  0 (automatic)
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 MAKEMOVIE                                :  F
 FORCES                                   :  F
 OPT_CYCLES (num optimization cycles)     :  1
 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)         :  F
 OPT_DET_COEFF (opt det coeffs)           :  F
 OPT_ORBITALS (opt orbitals)              :  F
 OPT_BACKFLOW (opt backflow params)       :  T
 OPT_FIXNL (fix nonlocal energy)          :  F
 OPT_MAXITER (max num iterations)         :  10
 VM_SMOOTH_LIMITS (smooth limiting)       :  T
 EMIN_XI_VALUE (xi parameter)             :  1.0
 EMIN_OPT_VARIANCE (opt. var. not energy) :  F

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

 Number of diffusion types : 1

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

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

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

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

 Initialized from standard internal seed.

 Reading correlation.data
 ========================
 Header:
   No title given.
 Version of correlation.data : 1
 A backflow function 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: Be

 Generated by                              :  ADF
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  Yes
 Total number of electrons                 :  4

 Basis set information

 Number of STO centres                     :  1
 Number of shells                          :  14
 First shell on centre:
    1   15
 Number of shells on centre:
   14
 Number of basis fns                       :  40
 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 stowfn.data
 ==============================================

 Simulation cell : Finite (atomic/molecular geometry)

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

 Backflow setup
 ==============
 Reading correlation.data file.

 Backflow function:
  Title:  title
  Truncation order       :  3
  Discontinuities        :  None

  Phi term:
   Number of sets        :  1
   Set 1
    Atoms in set         :  1
    The atoms are        :  1
    Type of cusp conds.  :  AE with cusp
    Irrotational constr. :  Applied
    Expansion order e-N  :  2
    Expansion order e-e  :  5
    Spin dependence      :  1
    Cutoff (optimizable) :  5.000000000000
    No. of free params   :  4 + cut-off length
    Unspecified params   :  Zeroed
   Completeness of Phi   :  All atoms included

  AE cutoffs:
   Nucleus 1 in set      :  1
   Total number of sets  :  1
   Cutoff_1       (fixed):  0.200000000000

 Finished reading backflow functions from correlation.data.

 Allocated work arrays, using 3.87 KiB.
 Imposed e-e cusps, e-N cusps and irrotational-backflow constraints
 and checked them.
 Will apply cut-offs around AE atoms.

 Finished backflow setup.

 Initial backflow set is empty.
 Will not use backflow until needed.


 Setup complete.

 Time taken in setup    : : :        0.0100 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:  2.2958E-01
 Done. [total CPU time: 0s]

 Finding optimal inner loop length (500 additional moves).
  Optimized vmc_decorr_period: 5
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio         (%)  =  50.7100
 Diffusion constant  (Bohr^2)  = 2.9459E-01
 Correlation time     (steps)  = 1.6434E+00 +- 2.5045E-01
 Efficiency      (au^-2 s^-1)  = 1.5281E+04
 No. of VMC steps per process  = 250

  Block average energies (au)

  Total energy                       (au) =         -14.568004897827
  Standard error                        +/-           0.048117288677

  Kinetic energy KEI (used in Total) (au) =          13.435318909975
  Standard error                        +/-           0.476460745416

  Kinetic energy TI                  (au) =          13.944125780317
  Standard error                        +/-           0.248641721810

  Kinetic energy FISQ                (au) =          14.452932650658
  Standard error                        +/-           0.090776420907

  Potential energy                   (au) =         -28.003323807803
  Standard error                        +/-           0.490650523059

  e-e interaction                    (au) =           4.483948391174
  Standard error                        +/-           0.058543872169

  e-n interaction                    (au) =         -32.487272198976
  Standard error                        +/-           0.497449048617

  Variance of local energy           (au) =           1.991100774275
  Standard error                        +/-           0.321684068854

  Maximum distance from origin       (au) =           9.468108121220


 Time taken in block    : : :        0.0200 s


 =========================================================================
 In block : 2

 Acceptance ratio         (%)  =  49.9100
 Diffusion constant  (Bohr^2)  = 2.8842E-01
 Correlation time     (steps)  = 1.8576E+00 +- 3.1818E-01
 Efficiency      (au^-2 s^-1)  = 2.6957E+04
 No. of VMC steps per process  = 250

  Block average energies (au)

  Total energy                       (au) =         -14.685459010434
  Standard error                        +/-           0.050018232308

  Kinetic energy KEI (used in Total) (au) =          16.099275045696
  Standard error                        +/-           0.646898087311

  Kinetic energy TI                  (au) =          15.204445334178
  Standard error                        +/-           0.331791771859

  Kinetic energy FISQ                (au) =          14.309615622660
  Standard error                        +/-           0.058035905669

  Potential energy                   (au) =         -30.784734056130
  Standard error                        +/-           0.659473730772

  e-e interaction                    (au) =           4.358737109235
  Standard error                        +/-           0.056173036930

  e-n interaction                    (au) =         -35.143471165365
  Standard error                        +/-           0.679072651935

  Variance of local energy           (au) =           1.997015769137
  Standard error                        +/-           0.456448029195

  Maximum distance from origin       (au) =           8.033253636741


 Time taken in block    : : :        0.0100 s


 =========================================================================
 In block : 3

 Acceptance ratio         (%)  =  50.3850
 Diffusion constant  (Bohr^2)  = 2.9296E-01
 Correlation time     (steps)  = 1.9683E+00 +- 3.2111E-01
 Efficiency      (au^-2 s^-1)  = 1.4304E+04
 No. of VMC steps per process  = 250

  Block average energies (au)

  Total energy                       (au) =         -14.368173958193
  Standard error                        +/-           0.057830720404

  Kinetic energy KEI (used in Total) (au) =          13.981695451662
  Standard error                        +/-           0.462393861506

  Kinetic energy TI                  (au) =          14.385069361579
  Standard error                        +/-           0.316564838590

  Kinetic energy FISQ                (au) =          14.788443271496
  Standard error                        +/-           0.402479018492

  Potential energy                   (au) =         -28.349869409855
  Standard error                        +/-           0.452005946935

  e-e interaction                    (au) =           4.810704625782
  Standard error                        +/-           0.077726862779

  e-n interaction                    (au) =         -33.160574035637
  Standard error                        +/-           0.499574349062

  Variance of local energy           (au) =           3.551910655345
  Standard error                        +/-           0.600158537256

  Maximum distance from origin       (au) =           7.245438281524


 Time taken in block    : : :        0.0100 s


 =========================================================================
 In block : 4

 Acceptance ratio         (%)  =  49.5550
 Diffusion constant  (Bohr^2)  = 2.8375E-01
 Correlation time     (steps)  = 2.0265E+00 +- 3.4900E-01
 Efficiency      (au^-2 s^-1)  = 1.8526E+04
 No. of VMC steps per process  = 250

  Block average energies (au)

  Total energy                       (au) =         -14.679816551555
  Standard error                        +/-           0.035130853720

  Kinetic energy KEI (used in Total) (au) =          14.996203750341
  Standard error                        +/-           0.522667576977

  Kinetic energy TI                  (au) =          14.635221700653
  Standard error                        +/-           0.266251969968

  Kinetic energy FISQ                (au) =          14.274239650966
  Standard error                        +/-           0.060757530431

  Potential energy                   (au) =         -29.676020301896
  Standard error                        +/-           0.527023825611

  e-e interaction                    (au) =           4.408088017915
  Standard error                        +/-           0.051770317631

  e-n interaction                    (au) =         -34.084108319810
  Standard error                        +/-           0.551919688189

  Variance of local energy           (au) =           1.331832605239
  Standard error                        +/-           0.113728222559

  Maximum distance from origin       (au) =           8.023372300344


 Time taken in block    : : :        0.0200 s


 =========================================================================
 In block : 5

 Acceptance ratio         (%)  =  50.8800
 Diffusion constant  (Bohr^2)  = 2.9415E-01
 Correlation time     (steps)  = 2.5532E+00 +- 5.4127E-01
 Efficiency      (au^-2 s^-1)  = 1.3665E+04
 No. of VMC steps per process  = 250

  Block average energies (au)

  Total energy                       (au) =         -14.482612032376
  Standard error                        +/-           0.053606080527

  Kinetic energy KEI (used in Total) (au) =          12.751751924392
  Standard error                        +/-           0.431963854616

  Kinetic energy TI                  (au) =          13.634859815295
  Standard error                        +/-           0.221987518981

  Kinetic energy FISQ                (au) =          14.517967706197
  Standard error                        +/-           0.105365833364

  Potential energy                   (au) =         -27.234363956768
  Standard error                        +/-           0.446136048215

  e-e interaction                    (au) =           4.552037520764
  Standard error                        +/-           0.062930163185

  e-n interaction                    (au) =         -31.786401477532
  Standard error                        +/-           0.461733880512

  Variance of local energy           (au) =           2.866283792089
  Standard error                        +/-           0.673395668938

  Maximum distance from origin       (au) =           7.950457263537


 Time taken in block    : : :        0.0100 s


 =========================================================================
 In block : 6

 Acceptance ratio         (%)  =  50.2200
 Diffusion constant  (Bohr^2)  = 2.8736E-01
 Correlation time     (steps)  = 2.1617E+00 +- 3.9052E-01
 Efficiency      (au^-2 s^-1)  = 1.4804E+04
 No. of VMC steps per process  = 250

  Block average energies (au)

  Total energy                       (au) =         -14.593518486889
  Standard error                        +/-           0.041492369956

  Kinetic energy KEI (used in Total) (au) =          13.336519902271
  Standard error                        +/-           0.630307316451

  Kinetic energy TI                  (au) =          13.802149764198
  Standard error                        +/-           0.329734536389

  Kinetic energy FISQ                (au) =          14.267779626125
  Standard error                        +/-           0.061576887702

  Potential energy                   (au) =         -27.930038389160
  Standard error                        +/-           0.645032884491

  e-e interaction                    (au) =           4.372595918188
  Standard error                        +/-           0.058340550597

  e-n interaction                    (au) =         -32.302634307347
  Standard error                        +/-           0.668882602371

  Variance of local energy           (au) =           1.562397384656
  Standard error                        +/-           0.156535567099

  Maximum distance from origin       (au) =           7.483262701119


 Time taken in block    : : :        0.0200 s


 =========================================================================
 In block : 7

 Acceptance ratio         (%)  =  49.7150
 Diffusion constant  (Bohr^2)  = 2.8692E-01
 Correlation time     (steps)  = 1.5923E+00 +- 2.7590E-01
 Efficiency      (au^-2 s^-1)  = 2.2636E+04
 No. of VMC steps per process  = 250

  Block average energies (au)

  Total energy                       (au) =         -14.502214965371
  Standard error                        +/-           0.053631901024

  Kinetic energy KEI (used in Total) (au) =          12.572294092612
  Standard error                        +/-           0.446882019763

  Kinetic energy TI                  (au) =          13.396311252466
  Standard error                        +/-           0.235605923023

  Kinetic energy FISQ                (au) =          14.220328412320
  Standard error                        +/-           0.134778629291

  Potential energy                   (au) =         -27.074509057984
  Standard error                        +/-           0.458057972385

  e-e interaction                    (au) =           4.337201175984
  Standard error                        +/-           0.063167656482

  e-n interaction                    (au) =         -31.411710233968
  Standard error                        +/-           0.476009918924

  Variance of local energy           (au) =           2.774351964540
  Standard error                        +/-           0.802611481758

  Maximum distance from origin       (au) =           8.309365161130


 Time taken in block    : : :        0.0100 s


 =========================================================================
 In block : 8

 Acceptance ratio         (%)  =  50.6250
 Diffusion constant  (Bohr^2)  = 2.8740E-01
 Correlation time     (steps)  = 2.0597E+00 +- 4.0361E-01
 Efficiency      (au^-2 s^-1)  = 2.0891E+04
 No. of VMC steps per process  = 250

  Block average energies (au)

  Total energy                       (au) =         -14.456111652753
  Standard error                        +/-           0.046411242150

  Kinetic energy KEI (used in Total) (au) =          11.605547432518
  Standard error                        +/-           0.447554346854

  Kinetic energy TI                  (au) =          13.029359801439
  Standard error                        +/-           0.239478269212

  Kinetic energy FISQ                (au) =          14.453172170360
  Standard error                        +/-           0.140412067186

  Potential energy                   (au) =         -26.061659085271
  Standard error                        +/-           0.447407769822

  e-e interaction                    (au) =           4.332861180521
  Standard error                        +/-           0.064449761336

  e-n interaction                    (au) =         -30.394520265792
  Standard error                        +/-           0.479455540556

  Variance of local energy           (au) =           2.324059985132
  Standard error                        +/-           0.354829873473

  Maximum distance from origin       (au) =           9.827700128408


 Time taken in block    : : :        0.0100 s


 =========================================================================
 In block : 9

 Acceptance ratio         (%)  =  50.9400
 Diffusion constant  (Bohr^2)  = 2.9038E-01
 Correlation time     (steps)  = 2.1692E+00 +- 3.7898E-01
 Efficiency      (au^-2 s^-1)  = 2.4110E+04
 No. of VMC steps per process  = 250

  Block average energies (au)

  Total energy                       (au) =         -14.549619325697
  Standard error                        +/-           0.042699015334

  Kinetic energy KEI (used in Total) (au) =          12.181728675298
  Standard error                        +/-           0.492300794758

  Kinetic energy TI                  (au) =          13.435427007078
  Standard error                        +/-           0.302443874882

  Kinetic energy FISQ                (au) =          14.689125338858
  Standard error                        +/-           0.321165210712

  Potential energy                   (au) =         -26.731348000996
  Standard error                        +/-           0.501955174376

  e-e interaction                    (au) =           4.370645738345
  Standard error                        +/-           0.060150783431

  e-n interaction                    (au) =         -31.101993739341
  Standard error                        +/-           0.526462692291

  Variance of local energy           (au) =           1.912104796572
  Standard error                        +/-           0.288445756846

  Maximum distance from origin       (au) =           7.532710068525


 Time taken in block    : : :        0.0100 s


 =========================================================================
 In block : 10

 Acceptance ratio         (%)  =  50.4150
 Diffusion constant  (Bohr^2)  = 2.9210E-01
 Correlation time     (steps)  = 2.1091E+00 +- 3.8171E-01
 Efficiency      (au^-2 s^-1)  = 2.1056E+04
 No. of VMC steps per process  = 250

  Block average energies (au)

  Total energy                       (au) =         -14.464291184533
  Standard error                        +/-           0.048512322147

  Kinetic energy KEI (used in Total) (au) =          13.287936580501
  Standard error                        +/-           0.541893102612

  Kinetic energy TI                  (au) =          13.804608657605
  Standard error                        +/-           0.280921749076

  Kinetic energy FISQ                (au) =          14.321280734708
  Standard error                        +/-           0.078770808946

  Potential energy                   (au) =         -27.752227765034
  Standard error                        +/-           0.541091664618

  e-e interaction                    (au) =           4.489865768803
  Standard error                        +/-           0.070871544343

  e-n interaction                    (au) =         -32.242093533837
  Standard error                        +/-           0.579954070609

  Variance of local energy           (au) =           2.251853843018
  Standard error                        +/-           0.403825658468

  Maximum distance from origin       (au) =           9.397326919068


 Time taken in block    : : :        0.0100 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.534982206563 +/- 0.015253940404      No correction
 -14.534982206563 +/- 0.021648141196      Correlation time method
 -14.534982206563 +/- 0.022965867482      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -14.534982206563 +/-       0.022965867482
    stderr:      0.022965867482 +/-       0.002632201921
    errfac:      1.498785937275 +/-       0.171781328357
    N_corr:      2.246359285772 +/-       0.514926878455
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   1.532298E-02   2.167430E-04
            2   1.769964E-02   3.541345E-04
            4   1.966221E-02   5.565768E-04
            8   2.085023E-02   8.353467E-04
           16   2.235459E-02   1.268632E-03
           32   2.482354E-02   1.998717E-03
           64   2.296587E-02   2.632202E-03  *** BEST ***
          128   2.494606E-02   4.097647E-03
          256   3.024400E-02   7.223253E-03
          512   2.438945E-02   8.752131E-03
         1024   2.732107E-02   1.609124E-02
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 2.256291157000 +- 0.208589077728

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


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

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

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

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

 There are 5 optimizable parameters.
 Will optimize all of them.

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 4
 Number of configurations per MPI process              : 2500
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of -20.563341374134815 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                 5
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :           234 KiB
 Vectors of size C              :           195 KiB
 Matrices of size P^2           :          1.68 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:           431 KiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 BP  5.0000000E+00*     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00
    [*] : shallow parameters

                      Energy (a.u.) : -14.534982206562857
                       Error (a.u.) : 1.5070897918929894E-002
                    Variance (a.u.) : 2.2713196408280543

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

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

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

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 BP  5.00000000E+00     1.62493886E-02     1.27503702E-02    -3.79362448E-02
     5.82827310E-02

                      Energy (a.u.) : -14.545154271577241
                       Error (a.u.) : 1.4764618931393853E-002
                    Variance (a.u.) : 2.1799397218927377

 Writing parameters to correlation.out.1.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 BP  5.08810393E+00     1.55238565E-02     1.18048681E-02    -3.66973468E-02
     5.59953462E-02

                      Energy (a.u.) : -14.545400296077350
                       Error (a.u.) : 1.4779352755721510E-002
                    Variance (a.u.) : 2.1842926787805301

 Writing parameters to correlation.out.1.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 BP  5.21813095E+00     1.55090356E-02     1.06353250E-02    -3.48417179E-02
     5.16983451E-02

                      Energy (a.u.) : -14.545541142986609
                       Error (a.u.) : 1.4796813761430936E-002
                    Variance (a.u.) : 2.1894569749047195

 Writing parameters to correlation.out.1.

 Criterion for convergence satisfied.


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

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


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  2.3027E-01
 Done. [total CPU time: 0s]

 Finding optimal inner loop length (500 additional moves).
  Optimized vmc_decorr_period: 4
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio         (%)  =  50.4417
 Diffusion constant  (Bohr^2)  = 2.8875E-01
 Correlation time     (steps)  = 2.4778E+00 +- 4.6587E-01
 Efficiency      (au^-2 s^-1)  = 5.2022E+03
 No. of VMC steps per process  = 250

  Block average energies (au)

  Total energy                       (au) =         -14.457970748308
  Standard error                        +/-           0.069811042421

  Kinetic energy KEI (used in Total) (au) =          10.415531958165
  Standard error                        +/-           0.342257698861

  Kinetic energy TI                  (au) =          12.331963073264
  Standard error                        +/-           0.176550956225

  Kinetic energy FISQ                (au) =          14.248394188363
  Standard error                        +/-           0.083977919039

  Potential energy                   (au) =         -24.873502706473
  Standard error                        +/-           0.348273535183

  e-e interaction                    (au) =           4.322242951580
  Standard error                        +/-           0.084617184699

  e-n interaction                    (au) =         -29.195745658052
  Standard error                        +/-           0.367534272636

  Variance of local energy           (au) =           3.879059978785
  Standard error                        +/-           1.204656208469

  Maximum distance from origin       (au) =           7.997394066922

  Particles affected per move       (%) :  96.6625


 Time taken in block    : : :        0.0200 s


 =========================================================================
 In block : 2

 Acceptance ratio         (%)  =  50.2250
 Diffusion constant  (Bohr^2)  = 2.9254E-01
 Correlation time     (steps)  = 2.9773E+00 +- 6.0093E-01
 Efficiency      (au^-2 s^-1)  = 4.4385E+03
 No. of VMC steps per process  = 250

  Block average energies (au)

  Total energy                       (au) =         -14.639906493773
  Standard error                        +/-           0.060403251146

  Kinetic energy KEI (used in Total) (au) =          14.874120576101
  Standard error                        +/-           0.472396610508

  Kinetic energy TI                  (au) =          14.627940230027
  Standard error                        +/-           0.240912201302

  Kinetic energy FISQ                (au) =          14.381759883953
  Standard error                        +/-           0.070426666250

  Potential energy                   (au) =         -29.514027069874
  Standard error                        +/-           0.482050428511

  e-e interaction                    (au) =           4.467199616197
  Standard error                        +/-           0.071759759086

  e-n interaction                    (au) =         -33.981226686071
  Standard error                        +/-           0.502540825883

  Variance of local energy           (au) =           3.783684740513
  Standard error                        +/-           1.302406985587

  Maximum distance from origin       (au) =           7.590054513332

  Particles affected per move       (%) :  97.1437


 Time taken in block    : : :        0.0200 s


 =========================================================================
 In block : 3

 Acceptance ratio         (%)  =  49.6750
 Diffusion constant  (Bohr^2)  = 2.8443E-01
 Correlation time     (steps)  = 3.9932E+00 +- 1.2472E+00
 Efficiency      (au^-2 s^-1)  = 8.8586E+03
 No. of VMC steps per process  = 250

  Block average energies (au)

  Total energy                       (au) =         -14.698292853169
  Standard error                        +/-           0.038551830133

  Kinetic energy KEI (used in Total) (au) =          15.961288456907
  Standard error                        +/-           0.522451719206

  Kinetic energy TI                  (au) =          15.200127596819
  Standard error                        +/-           0.267254309347

  Kinetic energy FISQ                (au) =          14.438966736730
  Standard error                        +/-           0.077445800032

  Potential energy                   (au) =         -30.659581310077
  Standard error                        +/-           0.526371239088

  e-e interaction                    (au) =           4.438035263597
  Standard error                        +/-           0.057738974019

  e-n interaction                    (au) =         -35.097616573674
  Standard error                        +/-           0.553763786366

  Variance of local energy           (au) =           1.413472094353
  Standard error                        +/-           0.179415036103

  Maximum distance from origin       (au) =           8.007162251379

  Particles affected per move       (%) :  97.1937


 Time taken in block    : : :        0.0200 s


 =========================================================================
 In block : 4

 Acceptance ratio         (%)  =  50.3667
 Diffusion constant  (Bohr^2)  = 2.8530E-01
 Correlation time     (steps)  = 3.1136E+00 +- 7.9780E-01
 Efficiency      (au^-2 s^-1)  = 1.7643E+03
 No. of VMC steps per process  = 250

  Block average energies (au)

  Total energy                       (au) =         -14.479536475699
  Standard error                        +/-           0.092507591990

  Kinetic energy KEI (used in Total) (au) =          13.340736849258
  Standard error                        +/-           0.476042867698

  Kinetic energy TI                  (au) =          13.814973920482
  Standard error                        +/-           0.240918311879

  Kinetic energy FISQ                (au) =          14.289210991707
  Standard error                        +/-           0.043912792981

  Potential energy                   (au) =         -27.820273324957
  Standard error                        +/-           0.479759328913

  e-e interaction                    (au) =           4.555223021378
  Standard error                        +/-           0.103278975916

  e-n interaction                    (au) =         -32.375496346335
  Standard error                        +/-           0.493684717261

  Variance of local energy           (au) =           9.101927845492
  Standard error                        +/-           3.325043220739

  Maximum distance from origin       (au) =           9.335807542402

  Particles affected per move       (%) :  97.3125


 Time taken in block    : : :        0.0200 s


 =========================================================================
 In block : 5

 Acceptance ratio         (%)  =  50.2167
 Diffusion constant  (Bohr^2)  = 2.8311E-01
 Correlation time     (steps)  = 2.8212E+00 +- 5.9720E-01
 Efficiency      (au^-2 s^-1)  = 9.7977E+03
 No. of VMC steps per process  = 250

  Block average energies (au)

  Total energy                       (au) =         -14.572153646524
  Standard error                        +/-           0.042619095314

  Kinetic energy KEI (used in Total) (au) =          12.648516749316
  Standard error                        +/-           0.435182173183

  Kinetic energy TI                  (au) =          13.568204337275
  Standard error                        +/-           0.223441814221

  Kinetic energy FISQ                (au) =          14.487891925234
  Standard error                        +/-           0.118856099879

  Potential energy                   (au) =         -27.220670395840
  Standard error                        +/-           0.447220915487

  e-e interaction                    (au) =           4.435277549928
  Standard error                        +/-           0.057699904867

  e-n interaction                    (au) =         -31.655947945768
  Standard error                        +/-           0.468136849545

  Variance of local energy           (au) =           1.808871992193
  Standard error                        +/-           0.369133557262

  Maximum distance from origin       (au) =           7.693101053085

  Particles affected per move       (%) :  96.7250


 Time taken in block    : : :        0.0200 s


 =========================================================================
 In block : 6

 Acceptance ratio         (%)  =  49.5417
 Diffusion constant  (Bohr^2)  = 2.8973E-01
 Correlation time     (steps)  = 2.9557E+00 +- 8.2131E-01
 Efficiency      (au^-2 s^-1)  = 7.5963E+03
 No. of VMC steps per process  = 250

  Block average energies (au)

  Total energy                       (au) =         -14.709619284250
  Standard error                        +/-           0.047511658802

  Kinetic energy KEI (used in Total) (au) =          23.255394161508
  Standard error                        +/-           1.673038962796

  Kinetic energy TI                  (au) =          18.850756434941
  Standard error                        +/-           0.840868630122

  Kinetic energy FISQ                (au) =          14.446118708373
  Standard error                        +/-           0.100412036445

  Potential energy                   (au) =         -37.965013445758
  Standard error                        +/-           1.684416321817

  e-e interaction                    (au) =           4.393679948257
  Standard error                        +/-           0.060447526379

  e-n interaction                    (au) =         -42.358693394015
  Standard error                        +/-           1.692033694212

  Variance of local energy           (au) =           2.226945036090
  Standard error                        +/-           0.624846814137

  Maximum distance from origin       (au) =           8.610711481759

  Particles affected per move       (%) :  97.0583


 Time taken in block    : : :        0.0200 s


 =========================================================================
 In block : 7

 Acceptance ratio         (%)  =  49.7250
 Diffusion constant  (Bohr^2)  = 2.8811E-01
 Correlation time     (steps)  = 4.8369E+00 +- 2.1204E+00
 Efficiency      (au^-2 s^-1)  = 1.9450E+03
 No. of VMC steps per process  = 250

  Block average energies (au)

  Total energy                       (au) =         -14.412172191511
  Standard error                        +/-           0.057522979268

  Kinetic energy KEI (used in Total) (au) =          15.408136130304
  Standard error                        +/-           0.559508179983

  Kinetic energy TI                  (au) =          14.897793903988
  Standard error                        +/-           0.285319443658

  Kinetic energy FISQ                (au) =          14.387451677671
  Standard error                        +/-           0.051886107037

  Potential energy                   (au) =         -29.820308321815
  Standard error                        +/-           0.552196575829

  e-e interaction                    (au) =           4.679280672258
  Standard error                        +/-           0.069623517225

  e-n interaction                    (au) =         -34.499588994073
  Standard error                        +/-           0.579074837134

  Variance of local energy           (au) =           3.543201930144
  Standard error                        +/-           0.466513975326

  Maximum distance from origin       (au) =           9.417057955384

  Particles affected per move       (%) :  97.5000


 Time taken in block    : : :        0.0300 s


 =========================================================================
 In block : 8

 Acceptance ratio         (%)  =  49.5167
 Diffusion constant  (Bohr^2)  = 2.8741E-01
 Correlation time     (steps)  = 3.9932E+00 +- 1.1429E+00
 Efficiency      (au^-2 s^-1)  = 5.1466E+03
 No. of VMC steps per process  = 250

  Block average energies (au)

  Total energy                       (au) =         -14.458721512257
  Standard error                        +/-           0.049138046909

  Kinetic energy KEI (used in Total) (au) =          14.737871728280
  Standard error                        +/-           0.388556313489

  Kinetic energy TI                  (au) =          14.583970576866
  Standard error                        +/-           0.201043477407

  Kinetic energy FISQ                (au) =          14.430069425451
  Standard error                        +/-           0.069679348201

  Potential energy                   (au) =         -29.196593240537
  Standard error                        +/-           0.379318949300

  e-e interaction                    (au) =           4.732223227643
  Standard error                        +/-           0.066349329804

  e-n interaction                    (au) =         -33.928816468180
  Standard error                        +/-           0.414970692704

  Variance of local energy           (au) =           2.432942389977
  Standard error                        +/-           0.329799702756

  Maximum distance from origin       (au) =           6.863528745173

  Particles affected per move       (%) :  99.0396


 Time taken in block    : : :        0.0200 s


 =========================================================================
 In block : 9

 Acceptance ratio         (%)  =  49.6750
 Diffusion constant  (Bohr^2)  = 2.8833E-01
 Correlation time     (steps)  = 2.6323E+00 +- 4.8618E-01
 Efficiency      (au^-2 s^-1)  = 9.9719E+03
 No. of VMC steps per process  = 250

  Block average energies (au)

  Total energy                       (au) =         -14.580373023860
  Standard error                        +/-           0.043034643858

  Kinetic energy KEI (used in Total) (au) =          12.006570757007
  Standard error                        +/-           0.402428621721

  Kinetic energy TI                  (au) =          13.117672679892
  Standard error                        +/-           0.206472452075

  Kinetic energy FISQ                (au) =          14.228774602777
  Standard error                        +/-           0.034217928862

  Potential energy                   (au) =         -26.586943780867
  Standard error                        +/-           0.402418271947

  e-e interaction                    (au) =           4.445153569449
  Standard error                        +/-           0.061956129032

  e-n interaction                    (au) =         -31.032097350316
  Standard error                        +/-           0.433772379182

  Variance of local energy           (au) =           1.904798651673
  Standard error                        +/-           0.284185342439

  Maximum distance from origin       (au) =           7.070707042074

  Particles affected per move       (%) :  97.8604


 Time taken in block    : : :        0.0200 s


 =========================================================================
 In block : 10

 Acceptance ratio         (%)  =  50.1250
 Diffusion constant  (Bohr^2)  = 2.9071E-01
 Correlation time     (steps)  = 2.4150E+00 +- 5.0936E-01
 Efficiency      (au^-2 s^-1)  = 6.9309E+03
 No. of VMC steps per process  = 250

  Block average energies (au)

  Total energy                       (au) =         -14.538444844480
  Standard error                        +/-           0.056967458137

  Kinetic energy KEI (used in Total) (au) =          15.532973511083
  Standard error                        +/-           0.615211059211

  Kinetic energy TI                  (au) =          15.117490066458
  Standard error                        +/-           0.326460317216

  Kinetic energy FISQ                (au) =          14.702006621833
  Standard error                        +/-           0.189961670467

  Potential energy                   (au) =         -30.071418355563
  Standard error                        +/-           0.597944510410

  e-e interaction                    (au) =           4.646471215645
  Standard error                        +/-           0.072726385315

  e-n interaction                    (au) =         -34.717889571208
  Standard error                        +/-           0.640442489987

  Variance of local energy           (au) =           2.987153131168
  Standard error                        +/-           0.547486802198

  Maximum distance from origin       (au) =          10.720471153311

  Particles affected per move       (%) :  97.8375


 Time taken in block    : : :        0.0200 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.554719107383 +/- 0.018310658563      No correction
 -14.554719107383 +/- 0.032865634630      Correlation time method
 -14.554719107383 +/- 0.035584423726      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -14.554719107383 +/-       0.035584423726
    stderr:      0.035584423726 +/-       0.004078460722
    errfac:      1.937524836665 +/-       0.222066795457
    N_corr:      3.754002492695 +/-       0.860519863194
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   1.836592E-02   2.597853E-04
            2   2.251682E-02   4.505167E-04
            4   2.799878E-02   7.925595E-04
            8   3.183902E-02   1.275603E-03
           16   3.523223E-02   1.999444E-03
           32   3.706061E-02   2.984008E-03
           64   3.558442E-02   4.078461E-03  *** BEST ***
          128   3.371792E-02   5.538517E-03
          256   3.521702E-02   8.410973E-03
          512   3.256852E-02   1.168718E-02
         1024   1.526218E-02   8.988938E-03
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 3.308205779039 +- 0.699366761491

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


 Total CASINO CPU time  : : :        3.9600 s
 Total CASINO real time : : :        3.9650 s


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2026/08/25 13:37:20.196

Job finished: Вт 25 авг 2026 13:37:20 +07
