CASINO v2.13.1291 [Mike Towler] (4 June 2026)
Running on vladimir-kubuntu [linuxpc-gcc-parallel.openblas]
Binary compiled in opt mode
Job started: Сб 11 июл 2026 23:19:12 +07
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                              Quantum Monte Carlo
                 CASINO v2.13.1291 [Mike Towler] (4 June 2026)

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

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

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

                      Current contact: mdt26 at cantab.net

 ------------------------------------------------------------------------------
 Started 2026/07/11 23:19:12.479

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

 VMC 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)                :  100000000
 VMC_NCONFIG_WRITE (num configs to write) :  0
 VMC_NBLOCK (num VMC blocks)              :  10
 VMC_EQUIL_NSTEP (num equil steps)        :  5000
 VMC_DECORR_PERIOD (length of inner loop) :  1
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 MAKEMOVIE                                :  F
 FORCES                                   :  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     :  1643228483

 Initialized with seed derived from timer.

 Reading correlation.data
 ========================
 No correlation.data file is present.

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

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

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

 Title: TITLE

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

 Total number of electrons                 :  4

 Basis set information

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

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

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

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

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

 Simulation cell : Finite (atomic/molecular geometry)

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


 Neighbour analysis of single atom not required.

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

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

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

 Geminal setup
 =============
 Using a pool of 55 orbitals.
 Percentage of non-zero geminal matrix elements: 0%
 The geminal matrices will be represented by sparse matrices.


 Setup complete.

 Time taken in setup    : : :        0.0200 s

 ====================================
 PERFORMING A SINGLE VMC CALCULATION.
 ====================================


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

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  2.3564E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio         (%)  =  49.6674
 Diffusion constant  (Bohr^2)  = 7.3672E-02
 Correlation time     (steps)  = 1.2223E+01 +- 4.7438E-02
 Efficiency      (au^-2 s^-1)  = 2.6812E+03
 No. of VMC steps per process  = 2500000

  Block average energies (au)

  Total energy                       (au) =         -14.571919866767
  Standard error                        +/-           0.000551344374

  Kinetic energy KEI (used in Total) (au) =          14.495548811531
  Standard error                        +/-           0.006318675897

  Kinetic energy TI                  (au) =          14.537674453191
  Standard error                        +/-           0.004673551481

  Kinetic energy FISQ                (au) =          14.579800094851
  Standard error                        +/-           0.006795742354

  Potential energy                   (au) =         -29.067468678297
  Standard error                        +/-           0.006340788685

  e-e interaction                    (au) =           4.487411145987
  Standard error                        +/-           0.000681133958

  e-n interaction                    (au) =         -33.554879824286
  Standard error                        +/-           0.006549248970

  Variance of local energy           (au) =           3.046307520677
  Standard error                        +/-           0.035263927406

  Maximum distance from origin       (au) =          13.520889844924


 Time taken in block    : : :      100.1700 s


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

 Acceptance ratio         (%)  =  49.6735
 Diffusion constant  (Bohr^2)  = 7.3591E-02
 Correlation time     (steps)  = 1.1527E+01 +- 4.3295E-02
 Efficiency      (au^-2 s^-1)  = 3.4390E+03
 No. of VMC steps per process  = 2500000

  Block average energies (au)

  Total energy                       (au) =         -14.573465436502
  Standard error                        +/-           0.000526324173

  Kinetic energy KEI (used in Total) (au) =          14.468413648323
  Standard error                        +/-           0.006328715350

  Kinetic energy TI                  (au) =          14.526425612682
  Standard error                        +/-           0.006353304154

  Kinetic energy FISQ                (au) =          14.584437577041
  Standard error                        +/-           0.010965492567

  Potential energy                   (au) =         -29.041879084825
  Standard error                        +/-           0.006349934518

  e-e interaction                    (au) =           4.485185259169
  Standard error                        +/-           0.000659862777

  e-n interaction                    (au) =         -33.527064343993
  Standard error                        +/-           0.006557927166

  Variance of local energy           (au) =           2.778271553726
  Standard error                        +/-           0.017576612867

  Maximum distance from origin       (au) =          12.277937616404


 Time taken in block    : : :       90.8000 s


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

 Acceptance ratio         (%)  =  49.6577
 Diffusion constant  (Bohr^2)  = 7.3610E-02
 Correlation time     (steps)  = 1.1662E+01 +- 4.3977E-02
 Efficiency      (au^-2 s^-1)  = 3.4092E+03
 No. of VMC steps per process  = 2500000

  Block average energies (au)

  Total energy                       (au) =         -14.576139561496
  Standard error                        +/-           0.000534758565

  Kinetic energy KEI (used in Total) (au) =          14.617267583939
  Standard error                        +/-           0.006781408351

  Kinetic energy TI                  (au) =          14.594717577915
  Standard error                        +/-           0.004009154711

  Kinetic energy FISQ                (au) =          14.572167571892
  Standard error                        +/-           0.004134819528

  Potential energy                   (au) =         -29.193407145436
  Standard error                        +/-           0.006803490272

  e-e interaction                    (au) =           4.485523524906
  Standard error                        +/-           0.000667576528

  e-n interaction                    (au) =         -33.678930670342
  Standard error                        +/-           0.006997739946

  Variance of local energy           (au) =           2.866187366071
  Standard error                        +/-           0.024295176870

  Maximum distance from origin       (au) =          12.612098753867


 Time taken in block    : : :       87.7500 s


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

 Acceptance ratio         (%)  =  49.6616
 Diffusion constant  (Bohr^2)  = 7.3609E-02
 Correlation time     (steps)  = 1.1224E+01 +- 4.1577E-02
 Efficiency      (au^-2 s^-1)  = 3.4705E+03
 No. of VMC steps per process  = 2500000

  Block average energies (au)

  Total energy                       (au) =         -14.574415225348
  Standard error                        +/-           0.000536068261

  Kinetic energy KEI (used in Total) (au) =          14.526355775869
  Standard error                        +/-           0.006380883918

  Kinetic energy TI                  (au) =          14.547792189249
  Standard error                        +/-           0.004154387372

  Kinetic energy FISQ                (au) =          14.569228602629
  Standard error                        +/-           0.005213486042

  Potential energy                   (au) =         -29.100771001217
  Standard error                        +/-           0.006401107086

  e-e interaction                    (au) =           4.486499668159
  Standard error                        +/-           0.000668674844

  e-n interaction                    (au) =         -33.587270669378
  Standard error                        +/-           0.006608056222

  Variance of local energy           (au) =           2.881834330290
  Standard error                        +/-           0.025701328687

  Maximum distance from origin       (au) =          13.723621049766


 Time taken in block    : : :       89.0800 s


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

 Acceptance ratio         (%)  =  49.6548
 Diffusion constant  (Bohr^2)  = 7.3640E-02
 Correlation time     (steps)  = 1.2244E+01 +- 4.7372E-02
 Efficiency      (au^-2 s^-1)  = 3.3950E+03
 No. of VMC steps per process  = 2500000

  Block average energies (au)

  Total energy                       (au) =         -14.571446947735
  Standard error                        +/-           0.000532566512

  Kinetic energy KEI (used in Total) (au) =          14.589082854805
  Standard error                        +/-           0.006750803150

  Kinetic energy TI                  (au) =          14.581156004017
  Standard error                        +/-           0.004018018218

  Kinetic energy FISQ                (au) =          14.573229153229
  Standard error                        +/-           0.004216627145

  Potential energy                   (au) =         -29.160529802542
  Standard error                        +/-           0.006765608169

  e-e interaction                    (au) =           4.490076522427
  Standard error                        +/-           0.000667333189

  e-n interaction                    (au) =         -33.650606324967
  Standard error                        +/-           0.006969970977

  Variance of local energy           (au) =           2.836947985720
  Standard error                        +/-           0.016389493145

  Maximum distance from origin       (au) =          12.560867657619


 Time taken in block    : : :       84.8000 s


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

 Acceptance ratio         (%)  =  49.6441
 Diffusion constant  (Bohr^2)  = 7.3542E-02
 Correlation time     (steps)  = 9.8449E+00 +- 3.6344E-02
 Efficiency      (au^-2 s^-1)  = 3.3353E+03
 No. of VMC steps per process  = 2500000

  Block average energies (au)

  Total energy                       (au) =         -14.574653588295
  Standard error                        +/-           0.000607125401

  Kinetic energy KEI (used in Total) (au) =          14.582087049805
  Standard error                        +/-           0.006521998773

  Kinetic energy TI                  (au) =          14.577673114385
  Standard error                        +/-           0.004055900179

  Kinetic energy FISQ                (au) =          14.573259178965
  Standard error                        +/-           0.004696263407

  Potential energy                   (au) =         -29.156740638099
  Standard error                        +/-           0.006553215639

  e-e interaction                    (au) =           4.486915412013
  Standard error                        +/-           0.000726563847

  e-n interaction                    (au) =         -33.643656050113
  Standard error                        +/-           0.006744440577

  Variance of local energy           (au) =           3.682604660059
  Standard error                        +/-           0.507128526398

  Maximum distance from origin       (au) =          13.326781511753


 Time taken in block    : : :       82.7000 s


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

 Acceptance ratio         (%)  =  49.6514
 Diffusion constant  (Bohr^2)  = 7.3606E-02
 Correlation time     (steps)  = 1.1771E+01 +- 4.5091E-02
 Efficiency      (au^-2 s^-1)  = 3.4773E+03
 No. of VMC steps per process  = 2500000

  Block average energies (au)

  Total energy                       (au) =         -14.573396589672
  Standard error                        +/-           0.000538130835

  Kinetic energy KEI (used in Total) (au) =          14.592009616428
  Standard error                        +/-           0.006469705791

  Kinetic energy TI                  (au) =          14.582541124621
  Standard error                        +/-           0.004064849779

  Kinetic energy FISQ                (au) =          14.573072632814
  Standard error                        +/-           0.004799753097

  Potential energy                   (au) =         -29.165406206099
  Standard error                        +/-           0.006486834357

  e-e interaction                    (au) =           4.487777826089
  Standard error                        +/-           0.000671912385

  e-n interaction                    (au) =         -33.653184032188
  Standard error                        +/-           0.006699237010

  Variance of local energy           (au) =           2.888534155372
  Standard error                        +/-           0.026618297594

  Maximum distance from origin       (au) =          11.875754045693


 Time taken in block    : : :       84.5800 s


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

 Acceptance ratio         (%)  =  49.6514
 Diffusion constant  (Bohr^2)  = 7.3598E-02
 Correlation time     (steps)  = 1.1363E+01 +- 4.2253E-02
 Efficiency      (au^-2 s^-1)  = 3.3926E+03
 No. of VMC steps per process  = 2500000

  Block average energies (au)

  Total energy                       (au) =         -14.572881381503
  Standard error                        +/-           0.000531474169

  Kinetic energy KEI (used in Total) (au) =          14.567481667185
  Standard error                        +/-           0.006402758452

  Kinetic energy TI                  (au) =          14.572333422749
  Standard error                        +/-           0.003973566223

  Kinetic energy FISQ                (au) =          14.577185178314
  Standard error                        +/-           0.004575766490

  Potential energy                   (au) =         -29.140363048687
  Standard error                        +/-           0.006422009992

  e-e interaction                    (au) =           4.491749232485
  Standard error                        +/-           0.000665662188

  e-n interaction                    (au) =         -33.632112281172
  Standard error                        +/-           0.006629847319

  Variance of local energy           (au) =           2.830272965011
  Standard error                        +/-           0.018412453183

  Maximum distance from origin       (au) =          13.786071784234


 Time taken in block    : : :       91.6500 s


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

 Acceptance ratio         (%)  =  49.6649
 Diffusion constant  (Bohr^2)  = 7.3634E-02
 Correlation time     (steps)  = 1.1842E+01 +- 4.5148E-02
 Efficiency      (au^-2 s^-1)  = 3.4593E+03
 No. of VMC steps per process  = 2500000

  Block average energies (au)

  Total energy                       (au) =         -14.574223644922
  Standard error                        +/-           0.000530536088

  Kinetic energy KEI (used in Total) (au) =          14.616355793874
  Standard error                        +/-           0.006540758629

  Kinetic energy TI                  (au) =          14.593849527344
  Standard error                        +/-           0.003829018375

  Kinetic energy FISQ                (au) =          14.571343260815
  Standard error                        +/-           0.003827417998

  Potential energy                   (au) =         -29.190579438797
  Standard error                        +/-           0.006557402024

  e-e interaction                    (au) =           4.488798111641
  Standard error                        +/-           0.000665741289

  e-n interaction                    (au) =         -33.679377550437
  Standard error                        +/-           0.006767860797

  Variance of local energy           (au) =           2.804557844420
  Standard error                        +/-           0.016868522838

  Maximum distance from origin       (au) =          12.817872225504


 Time taken in block    : : :       87.0400 s


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

 Acceptance ratio         (%)  =  49.6524
 Diffusion constant  (Bohr^2)  = 7.3562E-02
 Correlation time     (steps)  = 1.1696E+01 +- 4.5433E-02
 Efficiency      (au^-2 s^-1)  = 3.3098E+03
 No. of VMC steps per process  = 2500000

  Block average energies (au)

  Total energy                       (au) =         -14.574291485244
  Standard error                        +/-           0.000546711728

  Kinetic energy KEI (used in Total) (au) =          14.592987626595
  Standard error                        +/-           0.006785368864

  Kinetic energy TI                  (au) =          14.579224253420
  Standard error                        +/-           0.003777753183

  Kinetic energy FISQ                (au) =          14.565460880246
  Standard error                        +/-           0.003131520173

  Potential energy                   (au) =         -29.167279111838
  Standard error                        +/-           0.006803896533

  e-e interaction                    (au) =           4.485605581224
  Standard error                        +/-           0.000677356501

  e-n interaction                    (au) =         -33.652884693063
  Standard error                        +/-           0.007003712665

  Variance of local energy           (au) =           2.988695876409
  Standard error                        +/-           0.097927402646

  Maximum distance from origin       (au) =          13.420448914369


 Time taken in block    : : :       86.4300 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.573683372748 +/- 0.000172016723      No correction
 -14.573683372748 +/- 0.000584344706      Correlation time method
 -14.573683372747 +/- 0.000585201032      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 2.960421425776 +- 0.084301351188

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


 Total CASINO CPU time  : : :      885.1600 s
 Total CASINO real time : : :      889.2410 s


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2026/07/11 23:34:01.720

Job finished: Сб 11 июл 2026 23:34:01 +07
