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 13:48:02 +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 13:48:02.391

 Running in parallel using 4 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  32
 NED (num down spin electrons)            :  32
 RUNTYPE (type of run)                    :  vmc
 PSI_S  (form for [anti]symmetrizing wfn) :  slater
 ATOM_BASIS_TYPE (atom-centred orb basis) :  plane-wave
 INTERACTION (interaction type)           :  ewald
 TESTRUN (read input data,print and stop) :  F
 PERIODIC                                 :  T
 NPCELLS (num primitive cells)            :  8
 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
 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)                :  10000
 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
 ========================
 A Jastrow factor is present in correlation.data.
 No header is present in correlation.data.
 No version number supplied.

 No multideterminant/excitation data supplied.
 Using ground state defined in xwfn.data file.

 Reading plane-wave function and associated data
 ===============================================

 Title: Si diamond
 Generating code                           :  K207
 Method                                    :  DFT
 DFT functional                            :  unknown
 Pseudopotential type                      :  LDA TM (1551 coeff)
 Plane-wave cutoff (au)                    :  7.500
 Deduced periodicity                       :  3

 Number of k points                        :  8
 Max # bands per k point                   :  4
 Number of G vectors                       :  341

 DFT energy and components (au per primitive cell):
 Total energy                              :  -7.8463551706
 Kinetic energy                            :  3.2478061562
 Local potential energy                    :  -1.0350854068
 Non-local potential energy                :  0.1448987149
 Electron-electron energy                  :  -1.8029565863
 Ion-ion energy                            :  -8.4010180486

 Real orbital coefficients ==> inversion symmetry
 Real plane-wave orbitals will be evaluated.
 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 14, file=si_pp.data
 Title:  TM silicon pseudopotential

 Warning : [READ_PPOTS] In si_pp.data, the pseudopotential component with the
 highest angular momentum has not been chosen as the local component.

 Number of grid points                   :  1551
 Pseudo-charge                           :  4.0
 Local cutoff radius (au)                :  2.658468
 Non-local cutoff radius (au)            :  1.879646
 Local potential angular momentum        :  1
 Deviation from z/r at cutoff radius     :  -.6883834973E-05
 Non-local potential angular momentum    :  0
 Deviation from vlocal at cutoff radius  :  0.1335855870E-09
 Non-local potential angular momentum    :  2
 Deviation from vlocal at cutoff radius  :  0.9952483282E-11

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

 Lattice type    : face-centred cubic
 Simulation cell : 3D periodic (supercell geometry)
 Primitive cells : 2 x 2 x 2 = 8

 Primitive cell lattice vectors (au)
 ------------------------------------------------------------------
               0.000000000000     5.129662155669     5.129662155669
               5.129662155669     0.000000000000     5.129662155669
               5.129662155669     5.129662155669     0.000000000000

 Primitive cell reciprocal lattice vectors (au)
 ------------------------------------------------------------------
              -0.612436561756     0.612436561756     0.612436561756
               0.612436561756    -0.612436561756     0.612436561756
               0.612436561756     0.612436561756    -0.612436561756

 Primitive cell volume                           0.269958051420E+03

 Simulation cell lattice vectors (au)
 ------------------------------------------------------------------
               0.000000000000    10.259324311339    10.259324311339
              10.259324311339     0.000000000000    10.259324311339
              10.259324311339    10.259324311339     0.000000000000

 Simulation cell reciprocal lattice vectors (au)
 ------------------------------------------------------------------
              -0.306218280878     0.306218280878     0.306218280878
               0.306218280878    -0.306218280878     0.306218280878
               0.306218280878     0.306218280878    -0.306218280878

 Simulation cell volume                          0.215966441136E+04
 Radius of sphere inscribed in Wigner-Seitz cell 0.725443779094E+01


 Atom Atno  Type  Position (fractional)            Position (Cartesian au)
 ------------------------------------------------------------------------------
    1  14   1     0.1250     0.1250     0.1250     1.2824     1.2824     1.2824
    2  14   1    -0.1250    -0.1250    -0.1250    -1.2824    -1.2824    -1.2824
    3  14   1     0.1250     0.1250     1.1250     6.4121     6.4121     1.2824
    4  14   1    -0.1250    -0.1250     0.8750     3.8472     3.8472    -1.2824
    5  14   1     0.1250     1.1250     0.1250     6.4121     1.2824     6.4121
    6  14   1    -0.1250     0.8750    -0.1250     3.8472    -1.2824     3.8472
    7  14   1     0.1250     1.1250     1.1250    11.5417     6.4121     6.4121
    8  14   1    -0.1250     0.8750     0.8750     8.9769     3.8472     3.8472
    9  14   1     1.1250     0.1250     0.1250     1.2824     6.4121     6.4121
   10  14   1     0.8750    -0.1250    -0.1250    -1.2824     3.8472     3.8472
   11  14   1     1.1250     0.1250     1.1250     6.4121    11.5417     6.4121
   12  14   1     0.8750    -0.1250     0.8750     3.8472     8.9769     3.8472
   13  14   1     1.1250     1.1250     0.1250     6.4121     6.4121    11.5417
   14  14   1     0.8750     0.8750    -0.1250     3.8472     3.8472     8.9769
   15  14   1     1.1250     1.1250     1.1250    11.5417    11.5417    11.5417
   16  14   1     0.8750     0.8750     0.8750     8.9769     8.9769     8.9769

 Crystal appears to have inversion symmetry.

 Neighbour analysis turned off (NEIGHPRINT==0).


 Plane-wave setup
 ================

 Periodicity : 3
 Real plane-wave orbitals will be used.

 K POINT ANALYSIS
   k    kx         ky         kz       use pair edge spec
   1   0.000000   0.000000   0.000000   T    F    T    G
   2  -0.306218  -0.306218   0.306218   T    F    T
   3  -0.306218   0.306218  -0.306218   T    F    T
   4  -0.612437   0.000000   0.000000   T    F    T    X
   5   0.306218  -0.306218  -0.306218   T    F    T
   6   0.000000  -0.612437   0.000000   T    F    T
   7   0.000000   0.000000  -0.612437   T    F    T
   8  -0.306218  -0.306218  -0.306218   T    F    T    L

 Any k points with edge=F give rise to independent states at both k and -k.

 MAPPING ONTO UNIQUE K_S VECTOR:
   0.00000000  0.00000000  0.00000000 (Cartesian a.u.)

 INSULATING GROUND STATE DETECTED
 No. of doubly occupied bands at each k point: 4

 Detailed band-occupancy information
 -----------------------------------
 K POINT 1  [not part of a (+/-)k pair] (G)
 k(au):   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
 kfrac:   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
 Spin 1:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.41763974589725600
 Spin 2:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.41763974589725600

 K POINT 2  [not part of a (+/-)k pair]
 k(au):  -3.062182808781698E-01  -3.062182808781698E-01   3.062182808781698E-01
 kfrac:   7.290951355652084E-19   2.300220183847847E-17  -5.000000000000002E-01
 Spin 1:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.37202387790130997
 Spin 2:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.37202387790130997

 K POINT 3  [not part of a (+/-)k pair]
 k(au):  -3.062182808781698E-01   3.062182808781698E-01  -3.062182808781698E-01
 kfrac:  -7.290951355652084E-19  -5.000000000000002E-01  -2.224318776761529E-17
 Spin 1:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.37202386271472399
 Spin 2:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.37202386271472399

 K POINT 4  [not part of a (+/-)k pair] (X)
 k(au):  -6.124365617563396E-01   0.000000000000000E+00   0.000000000000000E+00
 kfrac:  -9.749634273796114E-18  -5.000000000000002E-01  -5.000000000000002E-01
 Spin 1:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.30939046664880099
 Spin 2:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.30939046664880099

 K POINT 5  [not part of a (+/-)k pair]
 k(au):   3.062182808781698E-01  -3.062182808781698E-01  -3.062182808781698E-01
 kfrac:  -5.000000000000001E-01  -2.148417369675211E-17   2.224318776761529E-17
 Spin 1:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.37202387790107899
 Spin 2:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.37202387790107899

 K POINT 6  [not part of a (+/-)k pair]
 k(au):   0.000000000000000E+00  -6.124365617563396E-01   0.000000000000000E+00
 kfrac:  -5.000000000000001E-01   1.518028141726355E-18  -5.000000000000002E-01
 Spin 1:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.30939048543853598
 Spin 2:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.30939048543853598

 K POINT 7  [not part of a (+/-)k pair]
 k(au):   0.000000000000000E+00   0.000000000000000E+00  -6.124365617563396E-01
 kfrac:  -5.000000000000001E-01  -5.000000000000002E-01   1.518028141726355E-18
 Spin 1:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.30939046664881098
 Spin 2:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.30939046664881098

 K POINT 8  [not part of a (+/-)k pair] (L)
 k(au):  -3.062182808781698E-01  -3.062182808781698E-01  -3.062182808781698E-01
 kfrac:  -5.000000000000001E-01  -5.000000000000002E-01  -5.000000000000002E-01
 Spin 1:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.37202386020448402
 Spin 2:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: 0.37202386020448402

 Kinetic energy from pwfn.data                 : 3.24780615624099
 Calculated kinetic energy                     : 3.247806156240991
 KE check passed.

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

 Interactions
 ============
 Interaction type: Coulomb

 Setup 3D Ewald interaction.

 No. of G in reciprocal space sum   :  90
 No. of vectors in real space sum   :  19
 Maximum |G|^2 (au)                 :  0.76610058E-01
 Gamma^(1/2) = Gaussian half-width  :  2.16618698E-01
 Electron self-image term v_M (au)  :  -0.22344854290684407

 Ionic repulsion energy (au/primitive cell)
 ==========================================
 EIONION from file  : -8.401018048580
 Calculated EIONION : -8.401018049876

 Calculated and input nuclear repulsion energies agree.

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


 Setup complete.

 Time taken in setup    : : :        0.0400 s

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


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

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Element, # up-spin, # down-spin
 Si            2          2
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  9.8200E-01
 Done. [total CPU time: 2s]

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

 Starting VMC.

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

 Acceptance ratio         (%)  =  50.2114
 Diffusion constant  (Bohr^2)  = 1.1343E+00
 Correlation time     (steps)  = 1.4298E+00 +- 6.3562E-02
 Efficiency      (au^-2 s^-1)  = 4.9051E+01
 No. of VMC steps per process  = 2500

  Block average energies (au per primitive cell)

  Total energy                       (au) =          -7.632164034870
  Standard error                        +/-           0.003495167605

  Kinetic energy KEI (used in Total) (au) =           3.250243159606
  Standard error                        +/-           0.003201982789

  Kinetic energy TI                  (au) =           3.226673885113
  Standard error                        +/-           0.019743168770

  Kinetic energy FISQ                (au) =           3.203104610620
  Standard error                        +/-           0.039788878672

  Potential energy                   (au) =          -2.481389144600
  Standard error                        +/-           0.004711038339

  Ewald e-e interaction              (au) =          -1.590515517897
  Standard error                        +/-           0.003502312742

  Ewald e-i interaction (local)      (au) =          -1.031005744211
  Standard error                        +/-           0.003744286993

  Ewald e-i interaction (non-local)  (au) =           0.140132117508
  Standard error                        +/-           0.002312435893

  Constant energy contributions      (au) =          -8.401018049876

  Var. of local energy per sim. cell (au) =           7.552436755719
  Standard error                        +/-           0.193206699483


 Time taken in block    : : :       18.8800 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -7.632164034870 +/- 0.003495167605      No correction
 -7.632164034870 +/- 0.004179263590      Correlation time method
 -7.632164034870 +/- 0.003730592928      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 7.552436755719

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


 Total CASINO CPU time  : : :       21.3400 s
 Total CASINO real time : : :       21.3730 s


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2026/08/25 13:48:23.764

Job finished: Вт 25 авг 2026 13:48:23 +07
