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 13:39:14 +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

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 Started 2026/08/25 13:39:14.515

 Running in parallel using 4 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  2
 NED (num down spin electrons)            :  1
 RUNTYPE (type of run)                    :  vmc
 PSI_S  (form for [anti]symmetrizing wfn) :  slater
 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
 DBARRC (DBAR recalculation period)       :  100000
 USE_ORBMODS (use orbital modifications)  :  F
 CUSP_CORRECTION                          :  F
 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)     :  3
 DTVMC (VMC time step)                    :  1.0000E-02
 OPT_DTVMC (VMC time-step optimization)   :  1
 VMC_NSTEP (num VMC steps)                :  4000000
 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 : 2

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

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

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

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

 Initialized from standard internal seed.

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

 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                 :  3

 Basis set information

 Number of atoms                           :  1
 Number of shells                          :  19
 Number of basis fns                       :  79
 Number of primitives                      :  37
 Highest ang momentum                      :  5

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 B     0.000    0.000    0.000
                             1-   1  s
                                         2.042E+01    -2.055E-02
                                         1.259E+01     1.076E-01
                                         7.869E+00    -2.942E-01
                                         4.916E+00     4.914E-01
                                         3.064E+00    -3.698E-01
                                         1.313E+00    -8.349E-02
                                         8.188E-01     5.171E-02
                                         3.373E-01     1.227E-01
                                         1.459E-01     8.653E-02
                                         6.256E-02     1.616E-02
                             2-   4  p
                                         2.971E+01     1.661E-02
                                         1.796E+01    -5.587E-02
                                         1.110E+01     9.462E-02
                                         5.265E+00    -3.016E-01
                                         3.263E+00     4.897E-01
                                         1.207E+00     2.250E-01
                                         5.290E-01     1.612E-01
                                         2.357E-01     8.470E-02
                                         1.046E-01     2.769E-02
                                         4.515E-02     3.124E-03
                             5-   5  s
                                         5.443E-01     4.516E-01
                             6-   6  s
                                         2.089E-01     2.202E-01
                             7-   7  s
                                         8.010E-02     1.073E-01
                             8-  10  p
                                         4.841E-01     5.756E-01
                            11-  13  p
                                         1.823E-01     1.698E-01
                            14-  16  p
                                         6.860E-02     5.004E-02
                            17-  21  d
                                         1.156E+00     2.121E+00
                            22-  26  d
                                         4.183E-01     3.581E-01
                            27-  31  d
                                         1.513E-01     6.041E-02
                            32-  38  f
                                         8.596E-01     1.047E+00
                            39-  45  f
                                         3.135E-01     1.083E-01
                            46-  54  g
                                         6.653E-01     3.629E-01
                            55-  55  s
                                         3.160E-02     5.342E-02
                            56-  58  p
                                         2.000E-02     1.072E-02
                            59-  63  d
                                         4.800E-02     8.102E-03
                            64-  70  f
                                         1.128E-01     1.086E-02
                            71-  79  g
                                         2.617E-01     2.789E-02
 ------------------------------------------------------------------
 Single determinant :

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

 Pseudopotentials
 ================

 Ion type 1, atomic no 5, file=b_pp.data
 Title:  DF Pseudopotential in real space for B

 Number of grid points                   :  1525
 Pseudo-charge                           :  3.0
 Local cutoff radius (au)                :  1.606465
 Non-local cutoff radius (au)            :  1.649880
 Local potential angular momentum        :  2
 Deviation from z/r at cutoff radius     :  -.8207237105E-05
 Non-local potential angular momentum    :  0
 Deviation from vlocal at cutoff radius  :  0.3541716578E-05
 Non-local potential angular momentum    :  1
 Deviation from vlocal at cutoff radius  :  0.6940749208E-05

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

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1   5   1         0.00000000     0.00000000     0.00000000


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

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

 Non-local integration grids
 ===========================
 Ion type            :  1
 Non-local grid no.  :  4
 Lexact              :  5
 Number of points    :  12


 Setup complete.

 Time taken in setup    : : :        0.0100 s

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


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

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  2.3641E-01
 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         (%)  =  49.5465
 Diffusion constant  (Bohr^2)  = 3.2070E-01
 Correlation time     (steps)  = 8.9803E+00 +- 1.4940E-01
 Efficiency      (au^-2 s^-1)  = 7.3836E+04
 No. of VMC steps per process  = 100000

  Block average energies (au)

  Total energy                       (au) =          -2.540557718130
  Standard error                        +/-           0.000685303665

  Kinetic energy KEI (used in Total) (au) =           1.285470283517
  Standard error                        +/-           0.001873775697

  Kinetic energy TI                  (au) =           1.283391518945
  Standard error                        +/-           0.006095545899

  Kinetic energy FISQ                (au) =           1.281312754373
  Standard error                        +/-           0.012007396241

  Potential energy                   (au) =          -3.826028001647
  Standard error                        +/-           0.001992801102

  e-e interaction                    (au) =           1.241886605066
  Standard error                        +/-           0.000867755125

  e-i interaction (local)            (au) =          -5.488232200162
  Standard error                        +/-           0.002547009475

  e-i interaction (non-local)        (au) =           0.420317593449
  Standard error                        +/-           0.001939665781

  Variance of local energy           (au) =           0.188518741634
  Standard error                        +/-           0.005709862284

  Maximum distance from origin       (au) =          10.804724958779


 Time taken in block    : : :        3.2000 s


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

 Acceptance ratio         (%)  =  49.7238
 Diffusion constant  (Bohr^2)  = 3.2166E-01
 Correlation time     (steps)  = 9.2184E+00 +- 1.5449E-01
 Efficiency      (au^-2 s^-1)  = 6.6082E+04
 No. of VMC steps per process  = 100000

  Block average energies (au)

  Total energy                       (au) =          -2.538815494029
  Standard error                        +/-           0.000678152987

  Kinetic energy KEI (used in Total) (au) =           1.269189624549
  Standard error                        +/-           0.001884227622

  Kinetic energy TI                  (au) =           1.269425261491
  Standard error                        +/-           0.004265797001

  Kinetic energy FISQ                (au) =           1.269660898433
  Standard error                        +/-           0.008468610546

  Potential energy                   (au) =          -3.808005118577
  Standard error                        +/-           0.002008850350

  e-e interaction                    (au) =           1.231664327300
  Standard error                        +/-           0.000854106690

  e-i interaction (local)            (au) =          -5.446764107691
  Standard error                        +/-           0.002559476726

  e-i interaction (non-local)        (au) =           0.407094661814
  Standard error                        +/-           0.001927906438

  Variance of local energy           (au) =           0.184448697710
  Standard error                        +/-           0.003800740659

  Maximum distance from origin       (au) =          10.352169014012


 Time taken in block    : : :        3.5600 s


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

 Acceptance ratio         (%)  =  49.5147
 Diffusion constant  (Bohr^2)  = 3.2017E-01
 Correlation time     (steps)  = 9.2681E+00 +- 1.5841E-01
 Efficiency      (au^-2 s^-1)  = 6.8431E+04
 No. of VMC steps per process  = 100000

  Block average energies (au)

  Total energy                       (au) =          -2.537402348116
  Standard error                        +/-           0.000675262367

  Kinetic energy KEI (used in Total) (au) =           1.293160746157
  Standard error                        +/-           0.001931695848

  Kinetic energy TI                  (au) =           1.281702880562
  Standard error                        +/-           0.003912190351

  Kinetic energy FISQ                (au) =           1.270245014966
  Standard error                        +/-           0.007587372302

  Potential energy                   (au) =          -3.830563094273
  Standard error                        +/-           0.002046822506

  e-e interaction                    (au) =           1.244590564427
  Standard error                        +/-           0.000861167269

  e-i interaction (local)            (au) =          -5.490185145056
  Standard error                        +/-           0.002568805013

  e-i interaction (non-local)        (au) =           0.415031486357
  Standard error                        +/-           0.001959906296

  Variance of local energy           (au) =           0.181233398376
  Standard error                        +/-           0.004478921183

  Maximum distance from origin       (au) =          11.460767667195


 Time taken in block    : : :        3.4800 s


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

 Acceptance ratio         (%)  =  49.6288
 Diffusion constant  (Bohr^2)  = 3.2080E-01
 Correlation time     (steps)  = 9.2965E+00 +- 1.5717E-01
 Efficiency      (au^-2 s^-1)  = 7.3751E+04
 No. of VMC steps per process  = 100000

  Block average energies (au)

  Total energy                       (au) =          -2.540255001691
  Standard error                        +/-           0.000671247482

  Kinetic energy KEI (used in Total) (au) =           1.278890269705
  Standard error                        +/-           0.001960483206

  Kinetic energy TI                  (au) =           1.290297607057
  Standard error                        +/-           0.011965369362

  Kinetic energy FISQ                (au) =           1.301704944409
  Standard error                        +/-           0.023490336731

  Potential energy                   (au) =          -3.819145271396
  Standard error                        +/-           0.002071470133

  e-e interaction                    (au) =           1.232355293572
  Standard error                        +/-           0.000860176970

  e-i interaction (local)            (au) =          -5.458200620153
  Standard error                        +/-           0.002604766368

  e-i interaction (non-local)        (au) =           0.406700055185
  Standard error                        +/-           0.001966792755

  Variance of local energy           (au) =           0.182315003932
  Standard error                        +/-           0.006740712241

  Maximum distance from origin       (au) =          10.214276333810


 Time taken in block    : : :        3.2000 s


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

 Acceptance ratio         (%)  =  49.6275
 Diffusion constant  (Bohr^2)  = 3.2089E-01
 Correlation time     (steps)  = 9.0211E+00 +- 1.4968E-01
 Efficiency      (au^-2 s^-1)  = 6.3088E+04
 No. of VMC steps per process  = 100000

  Block average energies (au)

  Total energy                       (au) =          -2.539361745748
  Standard error                        +/-           0.000711661637

  Kinetic energy KEI (used in Total) (au) =           1.282755356601
  Standard error                        +/-           0.001969864025

  Kinetic energy TI                  (au) =           1.300447063456
  Standard error                        +/-           0.014971655486

  Kinetic energy FISQ                (au) =           1.318138770311
  Standard error                        +/-           0.030295609608

  Potential energy                   (au) =          -3.822117102349
  Standard error                        +/-           0.002098305921

  e-e interaction                    (au) =           1.239965741383
  Standard error                        +/-           0.000886924236

  e-i interaction (local)            (au) =          -5.480725103712
  Standard error                        +/-           0.002570815637

  e-i interaction (non-local)        (au) =           0.418642259980
  Standard error                        +/-           0.002022206088

  Variance of local energy           (au) =           0.204908331637
  Standard error                        +/-           0.007042230095

  Maximum distance from origin       (au) =          10.555376753022


 Time taken in block    : : :        3.4300 s


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

 Acceptance ratio         (%)  =  49.5930
 Diffusion constant  (Bohr^2)  = 3.2064E-01
 Correlation time     (steps)  = 8.9162E+00 +- 1.4860E-01
 Efficiency      (au^-2 s^-1)  = 6.6162E+04
 No. of VMC steps per process  = 100000

  Block average energies (au)

  Total energy                       (au) =          -2.540306686970
  Standard error                        +/-           0.000699829799

  Kinetic energy KEI (used in Total) (au) =           1.285971951447
  Standard error                        +/-           0.001881964959

  Kinetic energy TI                  (au) =           1.275379726404
  Standard error                        +/-           0.005441184415

  Kinetic energy FISQ                (au) =           1.264787501361
  Standard error                        +/-           0.010774245398

  Potential energy                   (au) =          -3.826278638416
  Standard error                        +/-           0.002012507782

  e-e interaction                    (au) =           1.236875768975
  Standard error                        +/-           0.000872368971

  e-i interaction (local)            (au) =          -5.473631166603
  Standard error                        +/-           0.002558608560

  e-i interaction (non-local)        (au) =           0.410476759212
  Standard error                        +/-           0.001916137576

  Variance of local energy           (au) =           0.196539141664
  Standard error                        +/-           0.010956607138

  Maximum distance from origin       (au) =          10.284524900741


 Time taken in block    : : :        3.4500 s


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

 Acceptance ratio         (%)  =  49.5238
 Diffusion constant  (Bohr^2)  = 3.2034E-01
 Correlation time     (steps)  = 9.1116E+00 +- 1.5188E-01
 Efficiency      (au^-2 s^-1)  = 7.5605E+04
 No. of VMC steps per process  = 100000

  Block average energies (au)

  Total energy                       (au) =          -2.538016487006
  Standard error                        +/-           0.000684526242

  Kinetic energy KEI (used in Total) (au) =           1.284895035862
  Standard error                        +/-           0.001832192187

  Kinetic energy TI                  (au) =           1.290827912451
  Standard error                        +/-           0.013278421826

  Kinetic energy FISQ                (au) =           1.296760789040
  Standard error                        +/-           0.026441112213

  Potential energy                   (au) =          -3.822911522868
  Standard error                        +/-           0.001964402535

  e-e interaction                    (au) =           1.241673168908
  Standard error                        +/-           0.000854704189

  e-i interaction (local)            (au) =          -5.478823395270
  Standard error                        +/-           0.002548738145

  e-i interaction (non-local)        (au) =           0.414238703493
  Standard error                        +/-           0.001885046367

  Variance of local energy           (au) =           0.189136060323
  Standard error                        +/-           0.004065185363

  Maximum distance from origin       (au) =           9.524742846040


 Time taken in block    : : :        3.0700 s


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

 Acceptance ratio         (%)  =  49.5828
 Diffusion constant  (Bohr^2)  = 3.2004E-01
 Correlation time     (steps)  = 9.5032E+00 +- 1.6287E-01
 Efficiency      (au^-2 s^-1)  = 7.5832E+04
 No. of VMC steps per process  = 100000

  Block average energies (au)

  Total energy                       (au) =          -2.540028792616
  Standard error                        +/-           0.000651364161

  Kinetic energy KEI (used in Total) (au) =           1.282288805049
  Standard error                        +/-           0.001914016750

  Kinetic energy TI                  (au) =           1.270493145256
  Standard error                        +/-           0.004088742128

  Kinetic energy FISQ                (au) =           1.258697485464
  Standard error                        +/-           0.007945943535

  Potential energy                   (au) =          -3.822317597665
  Standard error                        +/-           0.002028233933

  e-e interaction                    (au) =           1.238211958767
  Standard error                        +/-           0.000836636952

  e-i interaction (local)            (au) =          -5.480004067327
  Standard error                        +/-           0.002565298501

  e-i interaction (non-local)        (au) =           0.419474510895
  Standard error                        +/-           0.001941461762

  Variance of local energy           (au) =           0.170786542544
  Standard error                        +/-           0.002606291381

  Maximum distance from origin       (au) =          10.558207440741


 Time taken in block    : : :        3.2500 s


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

 Acceptance ratio         (%)  =  49.7503
 Diffusion constant  (Bohr^2)  = 3.2130E-01
 Correlation time     (steps)  = 9.5801E+00 +- 1.6438E-01
 Efficiency      (au^-2 s^-1)  = 7.9230E+04
 No. of VMC steps per process  = 100000

  Block average energies (au)

  Total energy                       (au) =          -2.541981642551
  Standard error                        +/-           0.000639965958

  Kinetic energy KEI (used in Total) (au) =           1.280552197897
  Standard error                        +/-           0.001873388059

  Kinetic energy TI                  (au) =           1.277635354328
  Standard error                        +/-           0.004171466897

  Kinetic energy FISQ                (au) =           1.274718510759
  Standard error                        +/-           0.008179956253

  Potential energy                   (au) =          -3.822533840448
  Standard error                        +/-           0.001986676296

  e-e interaction                    (au) =           1.234567290600
  Standard error                        +/-           0.000831680833

  e-i interaction (local)            (au) =          -5.471246047340
  Standard error                        +/-           0.002596270391

  e-i interaction (non-local)        (au) =           0.414144916292
  Standard error                        +/-           0.001911854571

  Variance of local energy           (au) =           0.164169473188
  Standard error                        +/-           0.002592967341

  Maximum distance from origin       (au) =          12.089942968377


 Time taken in block    : : :        3.2100 s


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

 Acceptance ratio         (%)  =  49.8088
 Diffusion constant  (Bohr^2)  = 3.2235E-01
 Correlation time     (steps)  = 9.0292E+00 +- 1.5371E-01
 Efficiency      (au^-2 s^-1)  = 7.5930E+04
 No. of VMC steps per process  = 100000

  Block average energies (au)

  Total energy                       (au) =          -2.539759080250
  Standard error                        +/-           0.000661453384

  Kinetic energy KEI (used in Total) (au) =           1.268421858401
  Standard error                        +/-           0.001905891926

  Kinetic energy TI                  (au) =           1.272524403329
  Standard error                        +/-           0.004865994344

  Kinetic energy FISQ                (au) =           1.276626948258
  Standard error                        +/-           0.009348559091

  Potential energy                   (au) =          -3.808180938651
  Standard error                        +/-           0.002028935059

  e-e interaction                    (au) =           1.230203162850
  Standard error                        +/-           0.000838596431

  e-i interaction (local)            (au) =          -5.444550042377
  Standard error                        +/-           0.002556279489

  e-i interaction (non-local)        (au) =           0.406165940876
  Standard error                        +/-           0.001937820316

  Variance of local energy           (au) =           0.173126777853
  Standard error                        +/-           0.006512006115

  Maximum distance from origin       (au) =          10.137835739912


 Time taken in block    : : :        3.3700 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -2.539648499711 +/- 0.000213828588      No correction
 -2.539648499711 +/- 0.000648309208      Correlation time method
 -2.539648499711 +/- 0.000643312570      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.183518216886 +- 0.003852318544

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


 Total CASINO CPU time  : : :       33.3000 s
 Total CASINO real time : : :       33.3850 s


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2026/08/25 13:39:47.900

Job finished: Вт 25 авг 2026 13:39:47 +07
