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 13:49:07 +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 13:49:08.236

 Running in parallel using 4 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  5
 NED (num down spin electrons)            :  5
 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)                    :  2.0000E-02
 OPT_DTVMC (VMC time-step optimization)   :  1
 VMC_NSTEP (num VMC steps)                :  100
 VMC_NCONFIG_WRITE (num configs to write) :  0
 VMC_NBLOCK (num VMC blocks)              :  1
 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 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                 :  10

 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 Ne    0.000    0.000    0.000
                             1-   1  s
                                         9.992E+04     3.476E-01
                                         1.496E+04     6.508E-01
                                         3.399E+03     1.126E+00
                                         9.589E+02     1.817E+00
                                         3.112E+02     2.715E+00
                                         1.117E+02     3.552E+00
                                         4.332E+01     3.698E+00
                                         1.780E+01     2.493E+00
                                         7.503E+00     7.128E-01
                             2-   2  s
                                         9.992E+04    -2.195E-01
                                         1.496E+04    -4.173E-01
                                         3.399E+03    -7.163E-01
                                         9.589E+02    -1.178E+00
                                         3.112E+02    -1.770E+00
                                         1.117E+02    -2.484E+00
                                         4.332E+01    -2.839E+00
                                         1.780E+01    -2.680E+00
                                         7.503E+00    -1.012E+00
                             3-   3  s
                                         2.337E+00     1.347E+00
                             4-   4  s
                                         9.001E-01     6.586E-01
                             5-   5  s
                                         3.301E-01     3.104E-01
                             6-   8  p
                                         9.968E+01     1.413E+01
                                         2.315E+01     1.595E+01
                                         7.108E+00     1.375E+01
                             9-  11  p
                                         2.441E+00     4.349E+00
                            12-  14  p
                                         8.339E-01     1.136E+00
                            15-  17  p
                                         2.662E-01     2.726E-01
                            18-  22  d
                                         6.471E+00     4.321E+01
                            23-  27  d
                                         2.213E+00     6.609E+00
                            28-  32  d
                                         7.470E-01     9.879E-01
                            33-  39  f
                                         4.657E+00     4.690E+01
                            40-  46  f
                                         1.524E+00     3.799E+00
                            47-  55  g
                                         2.983E+00     2.248E+01
 ------------------------------------------------------------------
 Single determinant :

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

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

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

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1  10   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    : : :        0.0100 s

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


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

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  7.1130E-02
 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         (%)  =  49.5333
 Diffusion constant  (Bohr^2)  = 8.4807E-02
 Correlation time     (steps)  = 1.1402E+00 +- 7.8146E-01
 Efficiency      (au^-2 s^-1)  = Infinity
 No. of VMC steps per process  = 25

  Block average energies (au)

  Total energy                       (au) =        -128.380556920581
  Standard error                        +/-           0.406150676646

  Kinetic energy KEI (used in Total) (au) =         203.957364173823
  Standard error                        +/-           4.755453928822

  Kinetic energy TI                  (au) =         172.671538708301
  Standard error                        +/-           6.544383250015

  Kinetic energy FISQ                (au) =         141.385713242779
  Standard error                        +/-          11.569110234388

  Potential energy                   (au) =        -332.337921094404
  Standard error                        +/-           4.789908529951

  e-e interaction                    (au) =          53.735555411245
  Standard error                        +/-           0.764231560457

  e-n interaction                    (au) =        -386.073476505649
  Standard error                        +/-           5.082862459641

  Variance of local energy           (au) =          20.127395955711
  Standard error                        +/-           4.947906486460

  Maximum distance from origin       (au) =           3.065537998550


 Time taken in block    : : :        0.0000 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -128.380556920581 +/- 0.406150676646      No correction
 -128.380556920581 +/- 0.433690575842      Correlation time method
 -128.380556920581 +/- 0.633533371708      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:   -128.380556920581 +/-       0.633533371708
    stderr:      0.633533371708 +/-       0.307308824577
    errfac:      1.559848125676 +/-       0.756637480245
    N_corr:      2.433126175176 +/-       2.360479110754
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   4.061507E-01   5.862280E-02
            2   5.490395E-01   1.144826E-01
            4   6.892262E-01   2.126998E-01
            8   6.335334E-01   3.073088E-01  *** BEST ***
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 20.127395955711

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


 Total CASINO CPU time  : : :        0.1200 s
 Total CASINO real time : : :        0.1220 s


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2026/08/25 13:49:08.358

Job finished: Вт 25 авг 2026 13:49:08 +07
