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 16:09:53 +07
 ------------------------------------------------------------------------------

                   #####
                  ##   ##    ##     ####   ##  #   ##   ####
                  ##        ####   ##      ##  ##  ##  ##  ##
                  ##       ##  ##   ####   ##  ### ##  ##  ##
                  ##       ######      ##  ##  ## ###  ##  ##
                  ##   ##  ##  ##  ##  ##  ##  ##  ##  ##  ##
                   #####   ##  ##   ####   ##  ##   #   ####

                              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 2026/08/25 16:09:53.800

 Running in parallel using 4 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  1
 NED (num down spin electrons)            :  0
 RUNTYPE (type of run)                    :  vmc_opt
 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)         :  T
 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/optimization 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)                :  100000
 VMC_NCONFIG_WRITE (num configs to write) :  100000
 VMC_NBLOCK (num VMC blocks)              :  1
 VMC_EQUIL_NSTEP (num equil steps)        :  5000
 VMC_DECORR_PERIOD (length of inner loop) :  10
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 MAKEMOVIE                                :  F
 FORCES                                   :  F
 OPT_CYCLES (num optimization cycles)     :  2
 POSTFIT_VMC (perform post-fit VMC calc)  :  T
 POSTFIT_KEEP_CFG (keep post-fit VMC cfgs):  F
 OPT_NOCTF_CYCLES (fixed cutoff cycles)   :  0
 OPT_INFO (information level)             :  2
 OPT_JASTROW (opt Jastrow factor)         :  T
 OPT_DET_COEFF (opt det coeffs)           :  F
 OPT_ORBITALS (opt orbitals)              :  F
 OPT_BACKFLOW (opt backflow params)       :  F
 OPT_FIXNL (fix nonlocal energy)          :  T
 OPT_MAXITER (max num iterations)         :  10
 OPT_MAXEVAL (max num evaluations)        :  200
 VM_SMOOTH_LIMITS (smooth limiting)       :  T
 VM_REWEIGHT (reweighting)                :  F
 VM_FILTER (filter outlying configs)      :  F
 VM_ECENTRE (central eloc)                :  default

 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
 ========================
 Header:
   No title given.
 Version of correlation.data : 1
 A Jastrow factor is present in correlation.data.

 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                 :  1

 Basis set information

 Number of atoms                           :  1
 Number of shells                          :  14
 Number of basis fns                       :  46
 Number of primitives                      :  21
 Highest ang momentum                      :  4

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 H     0.000    0.000    0.000
                             1-   1  s
                                         4.020E+02     1.408E-03
                                         6.024E+01    -9.200E-03
                                         1.373E+01     6.703E-02
                                         3.905E+00     8.658E-02
                                         1.283E+00     1.232E-01
                                         4.655E-01     1.325E-01
                                         1.811E-01     8.647E-02
                                         7.279E-02     1.759E-02
                             2-   2  s
                                         6.685E-01     5.269E-01
                             3-   3  s
                                         2.352E-01     2.407E-01
                             4-   4  s
                                         8.280E-02     1.100E-01
                             5-   7  p
                                         2.526E+00     4.539E+00
                             8-  10  p
                                         8.498E-01     1.163E+00
                            11-  13  p
                                         2.859E-01     2.980E-01
                            14-  18  d
                                         2.026E+00     5.665E+00
                            19-  23  d
                                         6.639E-01     8.037E-01
                            24-  30  f
                                         1.450E+00     3.399E+00
                            31-  31  s
                                         2.280E-02     4.182E-02
                            32-  34  p
                                         8.200E-02     6.255E-02
                            35-  39  d
                                         1.861E-01     8.679E-02
                            40-  46  f
                                         3.614E-01     1.491E-01
 ------------------------------------------------------------------
 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 1, file=h_pp.data
 Title:  HF Pseudopotential in real space for H

 Number of grid points                   :  1405
 Pseudo-charge                           :  1.0
 Local cutoff radius (au)                :  0.495002
 Non-local cutoff radius (au)            :  0.495002
 Local potential angular momentum        :  2
 Deviation from z/r at cutoff radius     :  -.1021405183E-13
 Non-local potential angular momentum    :  0
 Deviation from vlocal at cutoff radius  :  0.1845954500E-09
 Non-local potential angular momentum    :  1
 Deviation from vlocal at cutoff radius  :  0.0000000000E+00

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

 Simulation cell : Finite (atomic/molecular geometry)

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


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

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

 Jastrow factor
 ==============
 Reading Jastrow factor from correlation.data file.

 Title: He atom

 Truncation order                   :  3

 U term:
  SET 1
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Expansion order (N_u)            :  8
   Spin dependence                  :  1
   Cutoff             (optimizable) :  6.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  16
   (In addition to the cutoff length.)

 Chi term:
  Number of sets                    :  1
  SET 1:
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Number of atoms in set           :  1
   The atoms are:
    1
   Electron-nucleus cusp not imposed in Jastrow Chi term
   Expansion order (N_chi)          :  8
   Spin dependence                  :  0
   Cutoff             (optimizable) :  5.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  8
   (In addition to the cutoff length.)

 F term:
  Number of sets                    :  1
  SET 1:
   Number of atoms in set           :  1
   The atoms are:
    1
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  3
   Expansion order (N_f_ee)         :  3
   Spin dependence                  :  1
   Cutoff             (optimizable) :  5.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  52
   (In addition to the cutoff length.)

 Finished reading Jastrow factor from correlation.data.

 Imposed symmetry and no-cusp constraints on gamma array.
 Checked that gamma array satisfies its constraints.
 Polynomials constructed.
 Checked that cusp and cutoff conditions are satisfied.

 Finished Jastrow setup.

 Initial Jastrow set is empty.
 Will not use a Jastrow factor until needed.

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


 Setup complete.

 Time taken in setup    : : :        0.0200 s

 Writing parameters to correlation.out.0.

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 1
 =========================================================


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

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  5.2859E-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         (%)  =  51.6633
 Diffusion constant  (Bohr^2)  = 6.3165E-01
 Correlation time     (steps)  = 1.1284E+00 +- 1.3353E-02
 Efficiency      (au^-2 s^-1)  = 1.5004E+08
 No. of VMC steps per process  = 25000

  Block average energies (au)

  Total energy                       (au) =          -0.500032717626
  Standard error                        +/-           0.000110172874

  Kinetic energy KEI (used in Total) (au) =           0.498377002557
  Standard error                        +/-           0.002818354942

  Kinetic energy TI                  (au) =           0.498456038760
  Standard error                        +/-           0.001387885586

  Kinetic energy FISQ                (au) =           0.498535074963
  Standard error                        +/-           0.000084709355

  Potential energy                   (au) =          -0.998409720183
  Standard error                        +/-           0.002820267680

  e-e interaction                    (au) =           0.000000000000

  e-i interaction (local)            (au) =          -0.974110421651
  Standard error                        +/-           0.002368903223

  e-i interaction (non-local)        (au) =          -0.024299298532
  Standard error                        +/-           0.000691828806

  Variance of local energy           (au) =           0.001205363243
  Standard error                        +/-           0.000043560031

  Maximum distance from origin       (au) =          10.802524742320


 Time taken in block    : : :        0.4900 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -0.500032717626 +/- 0.000110172874      No correction
 -0.500032717626 +/- 0.000117033831      Correlation time method
 -0.500032717626 +/- 0.000109282578      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.001205363243

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


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================
 PERFORMING OPTIMIZATION CALCULATION No. 1
 =========================================

 Variance minimization configuration
 ===================================

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 4
 Number of configurations per process                  : 25000
 Total number of configurations                        : 100000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :              8
 Number of configurations       :          25000
 -----------------------------------------------
 Electron positions             :        585 KiB
 Other energy buffers           :        195 KiB
 Local energies                 :       6.86 MiB
 NL2SOL work array (real)       :       8.39 MiB
 NL2SOL work array (int)        :          272 B
 -----------------------------------------------
 Total memory required          :       16.0 MiB
 -----------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Function evaluations : 1
 NL2SOL iteration     : 0

 Current parameters:
 JX  0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00

    Unreweighted variance of energy (a.u.)  :   1.205387E-03
           Unreweighted mean energy (a.u.)  :  -5.000327E-01

 Computing derivatives.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 Function evaluations : 2
 NL2SOL iteration     : 1

 Current parameters:
 JX  1.35206682E-05     1.71994344E-05    -3.20988735E-04     6.18329694E-04
    -5.47002862E-04     2.48728369E-04    -5.59887950E-05     5.01213832E-06

 Rejected step:
 Variance  :   1.205387E-03 ->   1.213880E-03
 Energy    :  -5.000327E-01 ->  -5.000399E-01

 Current parameters:
 JX  1.01722271E-05     9.09414115E-07     1.53142685E-07     8.12301482E-05
    -1.07093978E-04     6.03809377E-05    -1.57967893E-05     1.63140635E-06

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.205387E-03 ->   1.204179E-03
           Unreweighted mean energy (a.u.)  :  -5.000327E-01 ->  -5.000349E-01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 Function evaluations : 4
 NL2SOL iteration     : 2

 Current parameters:
 JX  1.98044023E-05     6.59418944E-06    -9.81227144E-05     2.47700721E-04
    -2.44795458E-04     1.19847173E-04    -2.85810168E-05     2.71402858E-06

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.204179E-03 ->   1.203146E-03
           Unreweighted mean energy (a.u.)  :  -5.000349E-01 ->  -5.000346E-01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 0s]

 NL2SOL return code : 4
 Relative function convergence.

 Successful optimization: some degree of confidence in minimum.

 Iterations           : 2
 Function evaluations : 7
 Variance reduced to  : 0.12031461E-02

 Writing parameters to correlation.out.1.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 2
 =========================================================


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  5.6733E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  50.3480
 Acceptance ratio <levels 1-2>     (%)  =  50.3219
 Diffusion constant           (Bohr^2)  = 6.5140E-01
 Correlation time              (steps)  = 1.1504E+00 +- 1.4630E-02
 Efficiency               (au^-2 s^-1)  = 1.0343E+08
 No. of VMC steps per MPI process       = 25000

  Block average energies (au)

  Total energy                       (au) =          -0.500078477823
  Standard error                        +/-           0.000108622856

  Kinetic energy KEI (used in Total) (au) =           0.499249463161
  Standard error                        +/-           0.002787896386

  Kinetic energy TI                  (au) =           0.499338091958
  Standard error                        +/-           0.001372754896

  Kinetic energy FISQ                (au) =           0.499426720755
  Standard error                        +/-           0.000083596316

  Potential energy                   (au) =          -0.999327940984
  Standard error                        +/-           0.002791698972

  e-e interaction                    (au) =           0.000000000000

  e-i interaction (local)            (au) =          -0.975791235300
  Standard error                        +/-           0.002354105395

  e-i interaction (non-local)        (au) =          -0.023536705684
  Standard error                        +/-           0.000679374086

  Variance of local energy           (au) =           0.001183689671
  Standard error                        +/-           0.000029152298

  Maximum distance from origin       (au) =           9.014305267899


 Time taken in block    : : :        0.7100 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -0.500078477823 +/- 0.000108622856      No correction
 -0.500078477823 +/- 0.000116503735      Correlation time method
 -0.500078477823 +/- 0.000111586070      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.001183689671

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


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================
 PERFORMING OPTIMIZATION CALCULATION No. 2
 =========================================

 Variance minimization configuration
 ===================================

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 4
 Number of configurations per process                  : 25000
 Total number of configurations                        : 100000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             11
 Number of configurations       :          25000
 -----------------------------------------------
 Electron positions             :        585 KiB
 Other energy buffers           :        195 KiB
 Local energies                 :       9.15 MiB
 NL2SOL work array (real)       :       10.6 MiB
 NL2SOL work array (int)        :          284 B
 -----------------------------------------------
 Total memory required          :       20.6 MiB
 -----------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Function evaluations : 1
 NL2SOL iteration     : 0

 Current parameters:
 Ju  6.00000000E+00 JX  5.00000000E+00     1.98044023E-05     6.59418944E-06
    -9.81227144E-05     2.47700721E-04    -2.44795458E-04     1.19847173E-04
    -2.85810168E-05     2.71402858E-06 Jf  5.00000000E+00

    Unreweighted variance of energy (a.u.)  :   1.183676E-03
           Unreweighted mean energy (a.u.)  :  -5.000785E-01

 Computing derivatives.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 Function evaluations : 2
 NL2SOL iteration     : 1

 Current parameters:
 Ju  6.00000000E+00 JX  4.82896445E+00     3.33689110E-05     6.86367683E-05
    -3.21109297E-04     6.50765380E-04    -6.00839947E-04     2.81691858E-04
    -6.50894021E-05     5.94627269E-06 Jf  5.00000000E+00

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.183676E-03 ->   1.180870E-03
           Unreweighted mean energy (a.u.)  :  -5.000785E-01 ->  -5.000839E-01


 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 0s]

 NL2SOL return code : 7
 Singular convergence.

 Optimization complete (numerical instabilities at minimum).

 Iterations           : 1
 Function evaluations : 4
 Variance reduced to  : 0.11808703E-02

 Writing parameters to correlation.out.2.


 *     *     *     *     *     *     *     *     *     *     *     *

 ====================================
 PERFORMING POST-FIT VMC CALCULATION.
 ====================================


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  4.7973E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  53.3830
 Acceptance ratio <levels 1-2>     (%)  =  53.3737
 Diffusion constant           (Bohr^2)  = 6.0186E-01
 Correlation time              (steps)  = 2.4483E+00 +- 4.4080E-02
 Efficiency               (au^-2 s^-1)  = 1.1522E+08
 No. of VMC steps per MPI process       = 25000

  Block average energies (au)

  Total energy                       (au) =          -0.500095952582
  Standard error                        +/-           0.000110516799

  Kinetic energy KEI (used in Total) (au) =           0.497516306604
  Standard error                        +/-           0.002805829849

  Kinetic energy TI                  (au) =           0.498104000786
  Standard error                        +/-           0.001381011956

  Kinetic energy FISQ                (au) =           0.498691694969
  Standard error                        +/-           0.000087396363

  Potential energy                   (au) =          -0.997612259186
  Standard error                        +/-           0.002809951679

  e-e interaction                    (au) =           0.000000000000

  e-i interaction (local)            (au) =          -0.972576386557
  Standard error                        +/-           0.002354710422

  e-i interaction (non-local)        (au) =          -0.025035872628
  Standard error                        +/-           0.000697610468

  Variance of local energy           (au) =           0.001222329664
  Standard error                        +/-           0.000026625158

  Maximum distance from origin       (au) =           7.170102485868


 Time taken in block    : : :        0.2900 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -0.500095952582 +/- 0.000110516799      No correction
 -0.500095952582 +/- 0.000172927201      Correlation time method
 -0.500095952582 +/- 0.000176985256      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.001222329664

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


 Total CASINO CPU time  : : :        3.7100 s
 Total CASINO real time : : :        3.7190 s


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2026/08/25 16:09:57.519

Job finished: Вт 25 авг 2026 16:09:57 +07
