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 13:50:09 +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 13:50:09.580

 Running in parallel using 4 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  1
 NED (num down spin electrons)            :  1
 RUNTYPE (type of run)                    :  vmc
 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)      :  F
 DBARRC (DBAR recalculation period)       :  100000
 USE_DETLA (DLA approx. to NL PP)         :  F
 NON_LOCAL_GRID (NL integration grid)     :  4
 E_OFFSET (energy offset)                 :  0.0000
 ESUPERCELL                               :  F
 SPARSE                                   :  F
 DIPOLE_MOMENT                            :  F
 CHECKPOINT (checkpointing level)         :  1
 CHECKPOINT_NCPU (chkpnt group size)      :  4
 CON_LOC (Dir to read/write config.*)     :  ./
 RELATIVISTIC                             :  F

 VMC 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)                :  10000000
 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) :  3
 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     :  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 STO wave function and associated data
 =============================================

 Title: He

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

 Basis set information

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

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

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

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

 Simulation cell : Finite (atomic/molecular geometry)

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


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

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

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


 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:  2.0806E-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         (%)  =  50.2529
 Diffusion constant  (Bohr^2)  = 2.4033E-01
 Correlation time     (steps)  = 1.6208E+00 +- 7.6029E-03
 Efficiency      (au^-2 s^-1)  = 4.6184E+05
 No. of VMC steps per process  = 250000

  Block average energies (au)

  Total energy                       (au) =          -2.861615367597
  Standard error                        +/-           0.000770719467

  Kinetic energy KEI (used in Total) (au) =           2.855621071588
  Standard error                        +/-           0.004551923267

  Kinetic energy TI                  (au) =           2.855431882333
  Standard error                        +/-           0.002376201608

  Kinetic energy FISQ                (au) =           2.855242693079
  Standard error                        +/-           0.000286066028

  Potential energy                   (au) =          -5.717236439185
  Standard error                        +/-           0.004624984478

  e-e interaction                    (au) =           1.024688597513
  Standard error                        +/-           0.000899337393

  e-n interaction                    (au) =          -6.741925036698
  Standard error                        +/-           0.004871482076

  Variance of local energy           (au) =           0.593742775416
  Standard error                        +/-           0.030571662883

  Maximum distance from origin       (au) =           6.292788896296


 Time taken in block    : : :        2.2500 s


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

 Acceptance ratio         (%)  =  50.2228
 Diffusion constant  (Bohr^2)  = 2.4017E-01
 Correlation time     (steps)  = 1.6615E+00 +- 7.7944E-03
 Efficiency      (au^-2 s^-1)  = 4.4220E+05
 No. of VMC steps per process  = 250000

  Block average energies (au)

  Total energy                       (au) =          -2.861833251943
  Standard error                        +/-           0.000752577016

  Kinetic energy KEI (used in Total) (au) =           2.850185148595
  Standard error                        +/-           0.004700890518

  Kinetic energy TI                  (au) =           2.852876141921
  Standard error                        +/-           0.002446817083

  Kinetic energy FISQ                (au) =           2.855567135247
  Standard error                        +/-           0.000285418832

  Potential energy                   (au) =          -5.712018400538
  Standard error                        +/-           0.004774960020

  e-e interaction                    (au) =           1.025142804196
  Standard error                        +/-           0.000881740102

  e-n interaction                    (au) =          -6.737161204734
  Standard error                        +/-           0.005008290353

  Variance of local energy           (au) =           0.567099138526
  Standard error                        +/-           0.017466244929

  Maximum distance from origin       (au) =           6.247946961293


 Time taken in block    : : :        2.4000 s


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

 Acceptance ratio         (%)  =  50.3115
 Diffusion constant  (Bohr^2)  = 2.4050E-01
 Correlation time     (steps)  = 1.6048E+00 +- 7.3896E-03
 Efficiency      (au^-2 s^-1)  = 5.5847E+05
 No. of VMC steps per process  = 250000

  Block average energies (au)

  Total energy                       (au) =          -2.861844084255
  Standard error                        +/-           0.000766233499

  Kinetic energy KEI (used in Total) (au) =           2.854686291238
  Standard error                        +/-           0.005099476921

  Kinetic energy TI                  (au) =           2.854974608856
  Standard error                        +/-           0.002638979066

  Kinetic energy FISQ                (au) =           2.855262926474
  Standard error                        +/-           0.000286206886

  Potential energy                   (au) =          -5.716530375494
  Standard error                        +/-           0.005167901576

  e-e interaction                    (au) =           1.024570943794
  Standard error                        +/-           0.000896439603

  e-n interaction                    (au) =          -6.741101319288
  Standard error                        +/-           0.005384694493

  Variance of local energy           (au) =           0.587263115851
  Standard error                        +/-           0.028687462715

  Maximum distance from origin       (au) =           6.091121518763


 Time taken in block    : : :        1.9000 s


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

 Acceptance ratio         (%)  =  50.2518
 Diffusion constant  (Bohr^2)  = 2.4062E-01
 Correlation time     (steps)  = 1.6459E+00 +- 7.7238E-03
 Efficiency      (au^-2 s^-1)  = 5.5320E+05
 No. of VMC steps per process  = 250000

  Block average energies (au)

  Total energy                       (au) =          -2.860562607348
  Standard error                        +/-           0.000743785663

  Kinetic energy KEI (used in Total) (au) =           2.825596011481
  Standard error                        +/-           0.004577103289

  Kinetic energy TI                  (au) =           2.840581039338
  Standard error                        +/-           0.002385606114

  Kinetic energy FISQ                (au) =           2.855566067194
  Standard error                        +/-           0.000284281167

  Potential energy                   (au) =          -5.686158618829
  Standard error                        +/-           0.004650042632

  e-e interaction                    (au) =           1.026527275650
  Standard error                        +/-           0.000873922856

  e-n interaction                    (au) =          -6.712685894479
  Standard error                        +/-           0.004886835313

  Variance of local energy           (au) =           0.554684942161
  Standard error                        +/-           0.015232270057

  Maximum distance from origin       (au) =           5.960042991622


 Time taken in block    : : :        1.9800 s


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

 Acceptance ratio         (%)  =  50.2529
 Diffusion constant  (Bohr^2)  = 2.4044E-01
 Correlation time     (steps)  = 1.6342E+00 +- 7.6662E-03
 Efficiency      (au^-2 s^-1)  = 4.2960E+05
 No. of VMC steps per process  = 250000

  Block average energies (au)

  Total energy                       (au) =          -2.861083847698
  Standard error                        +/-           0.000727919525

  Kinetic energy KEI (used in Total) (au) =           2.846166699861
  Standard error                        +/-           0.004515701211

  Kinetic energy TI                  (au) =           2.850916007841
  Standard error                        +/-           0.002357531924

  Kinetic energy FISQ                (au) =           2.855665315820
  Standard error                        +/-           0.000285631151

  Potential energy                   (au) =          -5.707250547560
  Standard error                        +/-           0.004586348091

  e-e interaction                    (au) =           1.025985102318
  Standard error                        +/-           0.000862382807

  e-n interaction                    (au) =          -6.733235649878
  Standard error                        +/-           0.004833467350

  Variance of local energy           (au) =           0.531482915054
  Standard error                        +/-           0.009490175327

  Maximum distance from origin       (au) =           6.141752629523


 Time taken in block    : : :        2.6800 s


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

 Acceptance ratio         (%)  =  50.2533
 Diffusion constant  (Bohr^2)  = 2.4027E-01
 Correlation time     (steps)  = 1.6283E+00 +- 7.6385E-03
 Efficiency      (au^-2 s^-1)  = 3.5300E+05
 No. of VMC steps per process  = 250000

  Block average energies (au)

  Total energy                       (au) =          -2.861401640781
  Standard error                        +/-           0.000735232810

  Kinetic energy KEI (used in Total) (au) =           2.843097301572
  Standard error                        +/-           0.004717828726

  Kinetic energy TI                  (au) =           2.848911429352
  Standard error                        +/-           0.002454997058

  Kinetic energy FISQ                (au) =           2.854725557133
  Standard error                        +/-           0.000285406947

  Potential energy                   (au) =          -5.704498942353
  Standard error                        +/-           0.004793971360

  e-e interaction                    (au) =           1.024342372093
  Standard error                        +/-           0.000866265664

  e-n interaction                    (au) =          -6.728841314446
  Standard error                        +/-           0.005024345145

  Variance of local energy           (au) =           0.541975899573
  Standard error                        +/-           0.012263294241

  Maximum distance from origin       (au) =           5.713496218461


 Time taken in block    : : :        3.2100 s


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

 Acceptance ratio         (%)  =  50.2548
 Diffusion constant  (Bohr^2)  = 2.4055E-01
 Correlation time     (steps)  = 1.6565E+00 +- 7.7747E-03
 Efficiency      (au^-2 s^-1)  = 3.9891E+05
 No. of VMC steps per process  = 250000

  Block average energies (au)

  Total energy                       (au) =          -2.861996081646
  Standard error                        +/-           0.000737626116

  Kinetic energy KEI (used in Total) (au) =           2.850134551190
  Standard error                        +/-           0.004648053496

  Kinetic energy TI                  (au) =           2.852868513277
  Standard error                        +/-           0.002421705309

  Kinetic energy FISQ                (au) =           2.855602475364
  Standard error                        +/-           0.000286325949

  Potential energy                   (au) =          -5.712130632836
  Standard error                        +/-           0.004721993645

  e-e interaction                    (au) =           1.025071737574
  Standard error                        +/-           0.000869099649

  e-n interaction                    (au) =          -6.737202370409
  Standard error                        +/-           0.004959430991

  Variance of local energy           (au) =           0.546334123439
  Standard error                        +/-           0.023900305647

  Maximum distance from origin       (au) =           6.257409182993


 Time taken in block    : : :        2.7700 s


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

 Acceptance ratio         (%)  =  50.2589
 Diffusion constant  (Bohr^2)  = 2.4047E-01
 Correlation time     (steps)  = 1.6628E+00 +- 7.8031E-03
 Efficiency      (au^-2 s^-1)  = 4.9124E+05
 No. of VMC steps per process  = 250000

  Block average energies (au)

  Total energy                       (au) =          -2.860426094786
  Standard error                        +/-           0.000760516120

  Kinetic energy KEI (used in Total) (au) =           2.852855585938
  Standard error                        +/-           0.004621910149

  Kinetic energy TI                  (au) =           2.854421221181
  Standard error                        +/-           0.002408692514

  Kinetic energy FISQ                (au) =           2.855986856424
  Standard error                        +/-           0.000286263686

  Potential energy                   (au) =          -5.713281680723
  Standard error                        +/-           0.004695780694

  e-e interaction                    (au) =           1.027189741859
  Standard error                        +/-           0.000891675034

  e-n interaction                    (au) =          -6.740471422582
  Standard error                        +/-           0.004933399602

  Variance of local energy           (au) =           0.577485174651
  Standard error                        +/-           0.014914481392

  Maximum distance from origin       (au) =          12.034092184050


 Time taken in block    : : :        2.1200 s


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

 Acceptance ratio         (%)  =  50.2066
 Diffusion constant  (Bohr^2)  = 2.3997E-01
 Correlation time     (steps)  = 1.6043E+00 +- 7.5263E-03
 Efficiency      (au^-2 s^-1)  = 4.3734E+05
 No. of VMC steps per process  = 250000

  Block average energies (au)

  Total energy                       (au) =          -2.861301734370
  Standard error                        +/-           0.000766403204

  Kinetic energy KEI (used in Total) (au) =           2.856912515157
  Standard error                        +/-           0.004549498071

  Kinetic energy TI                  (au) =           2.856952376277
  Standard error                        +/-           0.002374404480

  Kinetic energy FISQ                (au) =           2.856992237397
  Standard error                        +/-           0.000285853605

  Potential energy                   (au) =          -5.718214249527
  Standard error                        +/-           0.004629355630

  e-e interaction                    (au) =           1.027966717408
  Standard error                        +/-           0.000895097228

  e-n interaction                    (au) =          -6.746180966935
  Standard error                        +/-           0.004867271599

  Variance of local energy           (au) =           0.586540845187
  Standard error                        +/-           0.024317911113

  Maximum distance from origin       (au) =           6.573840321325


 Time taken in block    : : :        2.4300 s


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

 Acceptance ratio         (%)  =  50.2414
 Diffusion constant  (Bohr^2)  = 2.4030E-01
 Correlation time     (steps)  = 1.6403E+00 +- 7.6977E-03
 Efficiency      (au^-2 s^-1)  = 5.2692E+05
 No. of VMC steps per process  = 250000

  Block average energies (au)

  Total energy                       (au) =          -2.862879342417
  Standard error                        +/-           0.000756133649

  Kinetic energy KEI (used in Total) (au) =           2.861505952975
  Standard error                        +/-           0.004649262721

  Kinetic energy TI                  (au) =           2.858414489003
  Standard error                        +/-           0.002422001288

  Kinetic energy FISQ                (au) =           2.855323025031
  Standard error                        +/-           0.000284957636

  Potential energy                   (au) =          -5.724385295392
  Standard error                        +/-           0.004719421049

  e-e interaction                    (au) =           1.023558889540
  Standard error                        +/-           0.000887581654

  e-n interaction                    (au) =          -6.747944184931
  Standard error                        +/-           0.004959540987

  Variance of local energy           (au) =           0.569940234194
  Standard error                        +/-           0.034896021942

  Maximum distance from origin       (au) =           6.435071165629


 Time taken in block    : : :        2.0300 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -2.861494405284 +/- 0.000237754795      No correction
 -2.861494405284 +/- 0.000304097454      Correlation time method
 -2.861494405284 +/- 0.000304101086      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.565654916405 +- 0.006728483199

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


 Total CASINO CPU time  : : :       23.8100 s
 Total CASINO real time : : :       24.1310 s


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2026/08/25 13:50:33.712

Job finished: Вт 25 авг 2026 13:50:33 +07
