CASINO v3.1.24 (August 2026)
Running on vladimir-kubuntu [linuxpc-gcc-parallel.openblas]
Binary compiled in opt mode
Job started: Вс 23 авг 2026 13:26:10 +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 2026/08/23 13:26:10.822

 Running in parallel using 4 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  18
 NED (num down spin electrons)            :  18
 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                          :  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) :  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     :  973214138

 Initialized with seed derived from timer.

 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                 :  36

 Basis set information

 Number of atoms                           :  1
 Number of shells                          :  20
 Number of basis fns                       :  68
 Number of primitives                      :  132
 Highest ang momentum                      :  5

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 Kr    0.000    0.000    0.000
                             1-   1  s
                                         1.823E+07     6.362E-01
                                         2.729E+06     1.206E+00
                                         6.210E+05     2.094E+00
                                         1.759E+05     3.432E+00
                                         5.739E+04     5.391E+00
                                         2.072E+04     8.152E+00
                                         8.079E+03     1.184E+01
                                         3.350E+03     1.630E+01
                                         1.460E+03     2.055E+01
                                         6.629E+02     2.219E+01
                                         3.114E+02     1.800E+01
                                         1.499E+02     8.529E+00
                                         7.250E+01     1.489E+00
                                         3.557E+01     2.599E-02
                                         1.777E+01     8.372E-03
                                         8.712E+00    -2.382E-03
                                         4.145E+00     5.592E-04
                                         1.970E+00    -1.702E-04
                             2-   2  s
                                         1.823E+07    -1.988E-01
                                         2.729E+06    -3.780E-01
                                         6.210E+05    -6.590E-01
                                         1.759E+05    -1.081E+00
                                         5.739E+04    -1.700E+00
                                         2.072E+04    -2.584E+00
                                         8.079E+03    -3.793E+00
                                         3.350E+03    -5.359E+00
                                         1.460E+03    -7.133E+00
                                         6.629E+02    -8.646E+00
                                         3.114E+02    -8.755E+00
                                         1.499E+02    -5.970E+00
                                         7.250E+01    -2.905E-02
                                         3.557E+01     4.702E+00
                                         1.777E+01     3.312E+00
                                         8.712E+00     5.526E-01
                                         4.145E+00     1.189E-02
                                         1.970E+00     2.063E-03
                             3-   3  s
                                         1.823E+07     8.150E-02
                                         2.729E+06     1.569E-01
                                         6.210E+05     2.715E-01
                                         1.759E+05     4.448E-01
                                         5.739E+04     6.993E-01
                                         2.072E+04     1.064E+00
                                         8.079E+03     1.563E+00
                                         3.350E+03     2.216E+00
                                         1.460E+03     2.971E+00
                                         6.629E+02     3.656E+00
                                         3.114E+02     3.820E+00
                                         1.499E+02     2.756E+00
                                         7.250E+01     1.148E-02
                                         3.557E+01    -3.065E+00
                                         1.777E+01    -3.192E+00
                                         8.712E+00    -9.919E-02
                                         4.145E+00     1.506E+00
                                         1.970E+00     6.264E-01
                             4-   4  s
                                         1.823E+07    -2.899E-02
                                         2.729E+06    -6.977E-02
                                         6.210E+05    -1.218E-01
                                         1.759E+05    -2.017E-01
                                         5.739E+04    -3.171E-01
                                         2.072E+04    -4.816E-01
                                         8.079E+03    -7.096E-01
                                         3.350E+03    -1.004E+00
                                         1.460E+03    -1.352E+00
                                         6.629E+02    -1.660E+00
                                         3.114E+02    -1.753E+00
                                         1.499E+02    -1.263E+00
                                         7.250E+01    -1.953E-02
                                         3.557E+01     1.516E+00
                                         1.777E+01     1.632E+00
                                         8.712E+00     5.895E-02
                                         4.145E+00    -1.079E+00
                                         1.970E+00    -7.899E-01
                             5-   5  s
                                         6.800E-01     5.337E-01
                             6-   6  s
                                         3.245E-01     3.064E-01
                             7-   7  s
                                         1.374E-01     1.609E-01
                             8-  10  p
                                         2.860E+04     3.208E+01
                                         6.771E+03     4.708E+01
                                         2.199E+03     6.640E+01
                                         8.412E+02     8.727E+01
                                         3.568E+02     1.041E+02
                                         1.626E+02     1.073E+02
                                         7.797E+01     8.788E+01
                                         3.866E+01     5.054E+01
                                         1.958E+01     1.609E+01
                                         9.792E+00     1.943E+00
                                         4.835E+00     5.094E-02
                                         2.368E+00     5.137E-03
                                         1.090E+00    -3.886E-04
                            11-  13  p
                                         2.860E+04    -1.304E+01
                                         6.771E+03    -1.919E+01
                                         2.199E+03    -2.711E+01
                                         8.412E+02    -3.601E+01
                                         3.568E+02    -4.367E+01
                                         1.626E+02    -4.674E+01
                                         7.797E+01    -4.013E+01
                                         3.866E+01    -2.467E+01
                                         1.958E+01    -5.649E+00
                                         9.792E+00     5.342E+00
                                         4.835E+00     5.008E+00
                                         2.368E+00     1.561E+00
                                         1.090E+00     1.191E-01
                            14-  16  p
                                         2.860E+04     1.218E+01
                                         6.771E+03     1.789E+01
                                         2.199E+03     2.526E+01
                                         8.412E+02     3.363E+01
                                         3.568E+02     4.083E+01
                                         1.626E+02     4.398E+01
                                         7.797E+01     3.795E+01
                                         3.866E+01     2.365E+01
                                         1.958E+01     4.922E+00
                                         9.792E+00    -6.374E+00
                                         4.835E+00    -6.169E+00
                                         2.368E+00    -2.255E+00
                                         1.090E+00     7.101E-01
                            17-  19  p
                                         5.046E-01     6.062E-01
                            20-  22  p
                                         2.185E-01     2.129E-01
                            23-  25  p
                                         8.996E-02     7.023E-02
                            26-  30  d
                                         1.438E+03     6.504E+01
                                         4.343E+02     7.822E+01
                                         1.689E+02     8.867E+01
                                         7.478E+01     8.724E+01
                                         3.552E+01     7.122E+01
                                         1.767E+01     4.715E+01
                                         9.005E+00     2.324E+01
                                         4.595E+00     8.307E+00
                                         2.326E+00     1.984E+00
                            31-  35  d
                                         1.133E+00     2.049E+00
                            36-  40  d
                                         4.813E-01     4.578E-01
                            41-  45  d
                                         2.053E-01     1.031E-01
                            46-  52  f
                                         4.130E-01     2.013E-01
                            53-  59  f
                                         9.557E-01     1.329E+00
                            60-  68  g
                                         7.395E-01     4.853E-01
 ------------------------------------------------------------------
 Single determinant :

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

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

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

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1  36   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.


 Setup complete.

 Time taken in setup    : : :        0.0300 s

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


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

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  2.4565E-02
 Done. [total CPU time: 1s]

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

 Starting VMC.

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

 Acceptance ratio         (%)  =  50.0809
 Diffusion constant  (Bohr^2)  = 3.0629E-02
 Correlation time     (steps)  = 1.1344E+01 +- 4.2251E-02
 Efficiency      (au^-2 s^-1)  = 8.7511E-01
 No. of VMC steps per process  = 2500000

  Block average energies (au)

  Total energy                       (au) =       -2752.098103815324
  Standard error                        +/-           0.008785089918

  Kinetic energy KEI (used in Total) (au) =        2745.546012760181
  Standard error                        +/-           0.582740600247

  Kinetic energy TI                  (au) =        2749.573857572896
  Standard error                        +/-           2.988984533847

  Kinetic energy FISQ                (au) =        2753.601702385707
  Standard error                        +/-           5.947897110943

  Potential energy                   (au) =       -5497.644116575492
  Standard error                        +/-           0.582861826456

  e-e interaction                    (au) =        1078.438340278459
  Standard error                        +/-           0.028036202465

  e-n interaction                    (au) =       -6576.082456853991
  Standard error                        +/-           0.590456197636

  Variance of local energy           (au) =         769.808820566010
  Standard error                        +/-           5.296311328160

  Maximum distance from origin       (au) =           9.568833641562


 Time taken in block    : : :     1308.5100 s


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

 Acceptance ratio         (%)  =  50.0851
 Diffusion constant  (Bohr^2)  = 3.0634E-02
 Correlation time     (steps)  = 1.1330E+01 +- 4.3444E-02
 Efficiency      (au^-2 s^-1)  = 8.8559E-01
 No. of VMC steps per process  = 2500000

  Block average energies (au)

  Total energy                       (au) =       -2752.038516822439
  Standard error                        +/-           0.008817005789

  Kinetic energy KEI (used in Total) (au) =        2748.408201013092
  Standard error                        +/-           0.589177934218

  Kinetic energy TI                  (au) =        2746.548995459367
  Standard error                        +/-           1.699421475846

  Kinetic energy FISQ                (au) =        2744.689789905693
  Standard error                        +/-           3.344144213858

  Potential energy                   (au) =       -5500.446717835411
  Standard error                        +/-           0.589310209443

  e-e interaction                    (au) =        1078.401246166545
  Standard error                        +/-           0.028009678458

  e-n interaction                    (au) =       -6578.847964001906
  Standard error                        +/-           0.596844653254

  Variance of local energy           (au) =         778.399034088219
  Standard error                        +/-          11.935036093296

  Maximum distance from origin       (au) =          10.082179714915


 Time taken in block    : : :     1280.3600 s


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

 Acceptance ratio         (%)  =  50.0828
 Diffusion constant  (Bohr^2)  = 3.0630E-02
 Correlation time     (steps)  = 1.2291E+01 +- 4.8615E-02
 Efficiency      (au^-2 s^-1)  = 6.8042E-01
 No. of VMC steps per process  = 2500000

  Block average energies (au)

  Total energy                       (au) =       -2752.030237039414
  Standard error                        +/-           0.008773155442

  Kinetic energy KEI (used in Total) (au) =        2747.979878458503
  Standard error                        +/-           0.607488335343

  Kinetic energy TI                  (au) =        2746.414889395004
  Standard error                        +/-           1.442649301256

  Kinetic energy FISQ                (au) =        2744.849900331468
  Standard error                        +/-           2.816876134914

  Potential energy                   (au) =       -5500.010115497772
  Standard error                        +/-           0.607618268100

  e-e interaction                    (au) =        1078.452862893618
  Standard error                        +/-           0.028042773126

  e-n interaction                    (au) =       -6578.462978391371
  Standard error                        +/-           0.614947573645

  Variance of local energy           (au) =         769.630422427896
  Standard error                        +/-           3.938232543564

  Maximum distance from origin       (au) =           9.801075725836


 Time taken in block    : : :     1553.6504 s


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

 Acceptance ratio         (%)  =  50.0822
 Diffusion constant  (Bohr^2)  = 3.0631E-02
 Correlation time     (steps)  = 1.1856E+01 +- 4.5947E-02
 Efficiency      (au^-2 s^-1)  = 7.1518E-01
 No. of VMC steps per process  = 2500000

  Block average energies (au)

  Total energy                       (au) =       -2752.091727049366
  Standard error                        +/-           0.008780010927

  Kinetic energy KEI (used in Total) (au) =        2751.648968720199
  Standard error                        +/-           0.638878375258

  Kinetic energy TI                  (au) =        2755.005317742560
  Standard error                        +/-           4.080048999846

  Kinetic energy FISQ                (au) =        2758.361666764971
  Standard error                        +/-           8.133153356251

  Potential energy                   (au) =       -5503.740695769571
  Standard error                        +/-           0.639083586487

  e-e interaction                    (au) =        1078.304954011777
  Standard error                        +/-           0.028002417894

  e-n interaction                    (au) =       -6582.045649781278
  Standard error                        +/-           0.646068767743

  Variance of local energy           (au) =         773.156485936583
  Standard error                        +/-           4.266495669270

  Maximum distance from origin       (au) =           9.612873642688


 Time taken in block    : : :     1525.4199 s


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

 Acceptance ratio         (%)  =  50.0829
 Diffusion constant  (Bohr^2)  = 3.0631E-02
 Correlation time     (steps)  = 1.1430E+01 +- 4.2864E-02
 Efficiency      (au^-2 s^-1)  = 8.0410E-01
 No. of VMC steps per process  = 2500000

  Block average energies (au)

  Total energy                       (au) =       -2752.007471400039
  Standard error                        +/-           0.008739958689

  Kinetic energy KEI (used in Total) (au) =        2759.015045449954
  Standard error                        +/-           0.595096623785

  Kinetic energy TI                  (au) =        2754.184246832649
  Standard error                        +/-           2.585276483974

  Kinetic energy FISQ                (au) =        2749.353448215573
  Standard error                        +/-           5.134044062280

  Potential energy                   (au) =       -5511.022516850027
  Standard error                        +/-           0.595177448020

  e-e interaction                    (au) =        1078.640982676052
  Standard error                        +/-           0.028045597404

  e-n interaction                    (au) =       -6589.663499525955
  Standard error                        +/-           0.602773037529

  Variance of local energy           (au) =         763.131414427862
  Standard error                        +/-           3.372272292771

  Maximum distance from origin       (au) =           9.447392461095


 Time taken in block    : : :     1425.7900 s


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

 Acceptance ratio         (%)  =  50.0794
 Diffusion constant  (Bohr^2)  = 3.0627E-02
 Correlation time     (steps)  = 1.3756E+01 +- 5.7114E-02
 Efficiency      (au^-2 s^-1)  = 6.3462E-01
 No. of VMC steps per process  = 2500000

  Block average energies (au)

  Total energy                       (au) =       -2752.015248700044
  Standard error                        +/-           0.009074108056

  Kinetic energy KEI (used in Total) (au) =        2744.686280567571
  Standard error                        +/-           0.573389079890

  Kinetic energy TI                  (au) =        2749.441579661906
  Standard error                        +/-           3.699470825260

  Kinetic energy FISQ                (au) =        2754.196878756314
  Standard error                        +/-           7.375367572968

  Potential energy                   (au) =       -5496.701529267420
  Standard error                        +/-           0.573529586600

  e-e interaction                    (au) =        1078.587062655708
  Standard error                        +/-           0.028082883414

  e-n interaction                    (au) =       -6575.288591923072
  Standard error                        +/-           0.581139423055

  Variance of local energy           (au) =         822.358727925436
  Standard error                        +/-           9.920506181244

  Maximum distance from origin       (au) =          10.041224892068


 Time taken in block    : : :     1392.9189 s


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

 Acceptance ratio         (%)  =  50.0806
 Diffusion constant  (Bohr^2)  = 3.0629E-02
 Correlation time     (steps)  = 1.1717E+01 +- 4.4447E-02
 Efficiency      (au^-2 s^-1)  = 8.8131E-01
 No. of VMC steps per process  = 2500000

  Block average energies (au)

  Total energy                       (au) =       -2752.077701579944
  Standard error                        +/-           0.008747117859

  Kinetic energy KEI (used in Total) (au) =        2757.534343771500
  Standard error                        +/-           0.711682187843

  Kinetic energy TI                  (au) =        2754.667813887929
  Standard error                        +/-           1.997545202259

  Kinetic energy FISQ                (au) =        2751.801284004270
  Standard error                        +/-           3.928599796439

  Potential energy                   (au) =       -5509.612045351498
  Standard error                        +/-           0.711820119885

  e-e interaction                    (au) =        1078.520814124850
  Standard error                        +/-           0.027995604713

  e-n interaction                    (au) =       -6588.132859476345
  Standard error                        +/-           0.718079329328

  Variance of local energy           (au) =         763.469576945866
  Standard error                        +/-           3.647912557891

  Maximum distance from origin       (au) =           9.591371875328


 Time taken in block    : : :     1268.4209 s


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

 Acceptance ratio         (%)  =  50.0798
 Diffusion constant  (Bohr^2)  = 3.0629E-02
 Correlation time     (steps)  = 1.0300E+01 +- 3.6621E-02
 Efficiency      (au^-2 s^-1)  = 9.5761E-01
 No. of VMC steps per process  = 2500000

  Block average energies (au)

  Total energy                       (au) =       -2752.107075430819
  Standard error                        +/-           0.008571741882

  Kinetic energy KEI (used in Total) (au) =        2754.000948741712
  Standard error                        +/-           0.602803345011

  Kinetic energy TI                  (au) =        2749.399931518146
  Standard error                        +/-           1.887516335483

  Kinetic energy FISQ                (au) =        2744.798914294534
  Standard error                        +/-           3.723349384284

  Potential energy                   (au) =       -5506.108024172606
  Standard error                        +/-           0.603004507894

  e-e interaction                    (au) =        1078.440214753230
  Standard error                        +/-           0.027921377079

  e-n interaction                    (au) =       -6584.548238926109
  Standard error                        +/-           0.610291040096

  Variance of local energy           (au) =         736.199893159539
  Standard error                        +/-           2.274942299870

  Maximum distance from origin       (au) =           9.539258982709


 Time taken in block    : : :     1377.0898 s

