CASINO v3.1.24 (August 2026)
Running on vladimir-kubuntu [linuxpc-gcc-parallel.openblas]
Binary compiled in opt mode
Job started: Чт 27 авг 2026 20:42:22 +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 2026/08/27 20:42:23.392

 Running in parallel using 4 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  2
 NED (num down spin electrons)            :  2
 RUNTYPE (type of run)                    :  vmc_dmc
 PSI_S  (form for [anti]symmetrizing wfn) :  geminal
 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)         :  T
 BACKFLOW (use backflow corrections)      :  F
 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/DMC 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)                :  1024
 VMC_NCONFIG_WRITE (num configs to write) :  1024
 VMC_NBLOCK (num VMC blocks)              :  1
 VMC_EQUIL_NSTEP (num equil steps)        :  5000
 VMC_DECORR_PERIOD (length of inner loop) :  1
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 DMC_TARGET_WEIGHT                        :  1024.00
 DMC_MD                                   :  F
 DMC_EQUIL_NSTEP (num equil steps)        :  10000
 DMC_EQUIL_NBLOCK (num blocks)            :  1
 DMC_STATS_NSTEP (num stats steps)        :  200000
 DMC_STATS_NBLOCK (num blocks)            :  20
 DMC_DECORR_PERIOD (length of inner loop) :  1
 DMC_AVE_PERIOD (hist reduction factor)   :  1
 DMC_TRIP_WEIGHT (catastrophe thres)      :  0.00
 EBEST_AV_WINDOW (running av for energy)  :  25
 DMC_METHOD (choice of DMC algorithm)     :  1
 DMC_REWEIGHT_CONF (Update weights)       :  F
 DMC_SPACEWARPING (adjust e to new wfn)   :  F
 REDIST_GRP_SIZE (size of redist groups)  :  500
 DTDMC (DMC time step)                    :  2.08300E-02
 TPDMC (DMC T_p parameter)                :  0
 CEREFDMC (constant for EREF [DMC])       :  1.000
 LIMDMC (limit type for drift vel/energy) :  4 [ZSGMA, PRB 93 241118(R) (2016)]
 NUCLEUS_GF_MODS (DMC GF mods for nuclei) :  T
 ALPHALIMIT                               :  0.200
 DMC_DTEFF_METHOD (eff time step method)  :  1 [Weighted average of diff^2]
 DMC_EREF_METHOD (reference-energy method):  1 [Std reference-energy method]
 IACCUM (flag for statistics run [DMC])   :  T
 IBRAN (flag to enable branching [DMC])   :  T
 LWDMC (flag for enabling weighted DMC)   :  F
 LWDMC_FIXPOP (fixed population LWDMC)    :  F
 DMC_NORM_CONSERVE                        :  F
 DMC_POPRENORM (renormalize config popn)  :  F
 GROWTH_ESTIMATOR (calc growth estimator) :  F
 USE_TMOVE                                :  F
 FUTURE_WALKING                           :  F
 SMALL_TRANSFER (redist. transf. size)    :  F
 ORBBUF (orbital buffering)               :  T
 JASBUF (Jastrow buffering)               :  T
 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     :  801740454

 Initialized with seed derived from timer.

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

 Reading parameters.casl
 =======================
 Contents of parameters.casl:
  * GEMINAL

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

 Reading STO wave function and associated data
 =============================================

 Title: Be

 Generated by                              :  ADF
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  Yes
 Total number of electrons                 :  4

 Basis set information

 Number of STO centres                     :  1
 Number of shells                          :  14
 First shell on centre:
    1   15
 Number of shells on centre:
   14
 Number of basis fns                       :  40
 Single determinant :

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

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

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

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1   4   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.

 Geminal setup
 =============
 Using a pool of 40 orbitals.
 Percentage of non-zero geminal matrix elements: 0%
 The geminal matrices will be represented by sparse matrices.

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

 Title: Be 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) :  8.001519028216693E+00
   alpha_0,1          (optimizable) :  7.266197055334002E-04
   alpha_2,1          (optimizable) :  1.303671804172744E-04
   alpha_3,1          (optimizable) : -1.025176029820937E-04
   alpha_4,1          (optimizable) :  3.440268846068623E-05
   alpha_5,1          (optimizable) : -6.229797569182614E-06
   alpha_6,1          (optimizable) :  1.372654366203100E-07
   alpha_7,1          (optimizable) :  1.583281891447567E-07
   alpha_8,1          (optimizable) : -1.922601604135500E-08
   alpha_0,2          (optimizable) :  1.111072348085530E-03
   alpha_2,2          (optimizable) :  2.962469321632511E-04
   alpha_3,2          (optimizable) : -4.426687379626853E-04
   alpha_4,2          (optimizable) :  3.112086018321212E-04
   alpha_5,2          (optimizable) : -1.183794133101082E-04
   alpha_6,2          (optimizable) :  2.394248240147332E-05
   alpha_7,2          (optimizable) : -2.374958536740030E-06
   alpha_8,2          (optimizable) :  8.789390451653124E-08
   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) :  7.075318629939367E+00
   beta_0,1,1         (optimizable) : -8.957053367295175E-03
   beta_2,1,1         (optimizable) :  1.281227008671892E-03
   beta_3,1,1         (optimizable) : -2.085033175605108E-03
   beta_4,1,1         (optimizable) :  1.012542342625645E-03
   beta_5,1,1         (optimizable) : -3.805291307560791E-04
   beta_6,1,1         (optimizable) :  9.145220907476311E-05
   beta_7,1,1         (optimizable) : -1.195093127368349E-05
   beta_8,1,1         (optimizable) :  6.381024393121844E-07
   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) :  6.860880854535725E+00
   gamma_1,1,0,1,1    (optimizable) : -1.902899166305175E-06
   gamma_2,1,0,1,1    (optimizable) : -2.207376858473527E-06
   gamma_3,1,0,1,1    (optimizable) : -1.695202972701689E-07
   gamma_2,2,0,1,1    (optimizable) :  2.819318020091989E-06
   gamma_3,2,0,1,1    (optimizable) : -1.233131468064093E-06
   gamma_3,3,0,1,1    (optimizable) :  4.607386441809677E-07
   gamma_1,1,1,1,1    (optimizable) :  5.984880695497100E-08
   gamma_2,2,1,1,1    (optimizable) : -4.241625039478608E-07
   gamma_0,0,2,1,1    (optimizable) : -9.269854379529389E-07
   gamma_1,0,2,1,1    (optimizable) :  1.774201518610874E-07
   gamma_2,0,2,1,1    (optimizable) :  5.409950784633405E-07
   gamma_1,1,2,1,1    (optimizable) : -5.265674563977200E-08
   gamma_2,1,2,1,1    (optimizable) : -8.387103633089760E-07
   gamma_3,1,2,1,1    (optimizable) :  7.588272397163545E-09
   gamma_2,2,2,1,1    (optimizable) :  3.360915149774121E-07
   gamma_3,2,2,1,1    (optimizable) :  5.604338198783950E-08
   gamma_3,3,2,1,1    (optimizable) : -4.869950578368959E-08
   gamma_0,0,3,1,1    (optimizable) :  2.477267583085729E-07
   gamma_1,0,3,1,1    (optimizable) : -2.053335646883394E-07
   gamma_2,0,3,1,1    (optimizable) : -3.415083305638212E-08
   gamma_1,1,3,1,1    (optimizable) :  3.030257958451931E-07
   gamma_2,1,3,1,1    (optimizable) :  3.847877957144340E-08
   gamma_3,1,3,1,1    (optimizable) : -2.310886820403979E-09
   gamma_2,2,3,1,1    (optimizable) : -3.731852693796835E-08
   gamma_3,2,3,1,1    (optimizable) : -6.379094508234543E-09
   gamma_3,3,3,1,1    (optimizable) :  6.700227920326633E-09
   gamma_1,1,0,2,1    (optimizable) : -1.212512265862714E-06
   gamma_2,1,0,2,1    (optimizable) : -7.451150245333050E-06
   gamma_3,1,0,2,1    (optimizable) :  3.325852950202480E-06
   gamma_2,2,0,2,1    (optimizable) :  4.230811865958262E-06
   gamma_3,2,0,2,1    (optimizable) : -1.746751284580577E-06
   gamma_3,3,0,2,1    (optimizable) :  2.949311224773204E-07
   gamma_1,1,1,2,1    (optimizable) :  8.907312727694323E-06
   gamma_2,2,1,2,1    (optimizable) :  2.313320952972643E-06
   gamma_0,0,2,2,1    (optimizable) : -3.060706844726831E-06
   gamma_1,0,2,2,1    (optimizable) : -3.275952239815738E-07
   gamma_2,0,2,2,1    (optimizable) :  2.523986624897103E-06
   gamma_1,1,2,2,1    (optimizable) : -1.914829715973198E-06
   gamma_2,1,2,2,1    (optimizable) : -5.151185511393146E-07
   gamma_3,1,2,2,1    (optimizable) :  3.287576384564051E-07
   gamma_2,2,2,2,1    (optimizable) : -5.862424824010589E-07
   gamma_3,2,2,2,1    (optimizable) :  1.057876713587749E-07
   gamma_3,3,2,2,1    (optimizable) : -3.295857481039756E-08
   gamma_0,0,3,2,1    (optimizable) :  2.940472560326358E-06
   gamma_1,0,3,2,1    (optimizable) : -2.151320289065345E-06
   gamma_2,0,3,2,1    (optimizable) :  2.697378720433751E-07
   gamma_1,1,3,2,1    (optimizable) :  2.121946492258365E-06
   gamma_2,1,3,2,1    (optimizable) : -3.924980260013877E-07
   gamma_3,1,3,2,1    (optimizable) :  2.961590808907306E-09
   gamma_2,2,3,2,1    (optimizable) :  1.316513408447406E-07
   gamma_3,2,3,2,1    (optimizable) : -1.643100654953339E-08
   gamma_3,3,3,2,1    (optimizable) :  4.271528317074030E-09
   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.


 Setup complete.

 Time taken in setup    : : :        0.0100 s

 ======================================================
 PERFORMING A VMC CONFIGURATION-GENERATION CALCULATION.
 ======================================================


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

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  2.0033E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  52.1240
 Acceptance ratio <levels 1-2>     (%)  =  50.8545
 Diffusion constant           (Bohr^2)  = 2.5466E-01
 Correlation time              (steps)  = 4.9108E+00 +- 1.3115E+00
 Efficiency               (au^-2 s^-1)  = 1.1962E+06
 No. of VMC steps per MPI process       = 256

  Block average energies (au)

  Total energy                       (au) =         -14.668223263099
  Standard error                        +/-           0.004185399210

  Kinetic energy KEI (used in Total) (au) =          11.251312833041
  Standard error                        +/-           0.272038299979

  Kinetic energy TI                  (au) =          12.879305149993
  Standard error                        +/-           0.138912525781

  Kinetic energy FISQ                (au) =          14.507297466944
  Standard error                        +/-           0.047918718693

  Potential energy                   (au) =         -25.919536096140
  Standard error                        +/-           0.273094329956

  e-e interaction                    (au) =           4.410187373610
  Standard error                        +/-           0.094302823513

  e-n interaction                    (au) =         -30.329723469751
  Standard error                        +/-           0.282175959944

  Variance of local energy           (au) =           0.017431613107
  Standard error                        +/-           0.001551275692

  Maximum distance from origin       (au) =           5.806234139121


 Time taken in block    : : :        0.0100 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.668223263099 +/- 0.004185399210      No correction
 -14.668223263099 +/- 0.009274998128      Correlation time method
 -14.668223263099 +/- 0.008494654446      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -14.668223263099 +/-       0.008494654446
    stderr:      0.008494654446 +/-       0.002270291897
    errfac:      2.029592404554 +/-       0.542431386617
    N_corr:      4.119245328624 +/-       2.201829244540
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   4.185399E-03   1.853326E-04
            2   5.542434E-03   3.477633E-04
            4   7.258115E-03   6.466043E-04
            8   8.071147E-03   1.025037E-03
           16   9.926925E-03   1.812400E-03
           32   8.494654E-03   2.270292E-03  *** BEST ***
           64   2.052071E-03   8.377544E-04
          128   1.638481E-03   1.158581E-03
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 0.017431613107

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


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

 ===========================================
 PERFORMING A DMC EQUILIBRATION CALCULATION.
 ===========================================


 BEGIN DMC CALCULATION
 =====================

 Random number generator reset to state in config.in.

 EBEST = -14.668223263099087 (au/prim cell inc. N-N)
 EREF  = -14.668223263099087

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

 Number of moves in block                 : 10000
 Load-balancing efficiency (%)            : 99.854
 Number of config transfers               : 4467
 Acceptance ratio (%)                     : 97.729
 New best estimate of DMC energy (au)     : -14.66686914
 Max no of attempts before accept move    : 6
 Maximum distance from origin (au)        : 12.37782781

 Time taken in block    : : :      324.3900 s


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

 =====================================================
 PERFORMING A DMC STATISTICS-ACCUMULATION CALCULATION.
 =====================================================


 BEGIN DMC CALCULATION
 =====================

 Random number generator reset to state in config.in.

 EBEST = -14.666869136553537 (au/prim cell inc. N-N)
 EREF  = -14.680769757263112

 Number of previous DMC stats accumulation moves : 0

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

 Number of moves in block                 : 10000
 Load-balancing efficiency (%)            : 99.855
 Number of config transfers               : 4346
 Acceptance ratio (%)                     : 97.737
 New best estimate of DMC energy (au)     : -14.66702467
 Max no of attempts before accept move    : 6
 New best estimate of effective time step : 0.02015212
 Maximum distance from origin (au)        : 11.68454285

 Time taken in block    : : :      321.4500 s

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

 Number of moves in block                 : 10000
 Load-balancing efficiency (%)            : 99.854
 Number of config transfers               : 4484
 Acceptance ratio (%)                     : 97.735
 New best estimate of DMC energy (au)     : -14.66704830
 Max no of attempts before accept move    : 6
 New best estimate of effective time step : 0.02015216
 Maximum distance from origin (au)        : 12.97198479

 Time taken in block    : : :      313.8700 s

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

 Number of moves in block                 : 10000
 Load-balancing efficiency (%)            : 99.853
 Number of config transfers               : 4473
 Acceptance ratio (%)                     : 97.722
 New best estimate of DMC energy (au)     : -14.66711515
 Max no of attempts before accept move    : 6
 New best estimate of effective time step : 0.02015221
 Maximum distance from origin (au)        : 12.28999920

 Time taken in block    : : :      296.2099 s

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

 Number of moves in block                 : 10000
 Load-balancing efficiency (%)            : 99.858
 Number of config transfers               : 4481
 Acceptance ratio (%)                     : 97.739
 New best estimate of DMC energy (au)     : -14.66709528
 Max no of attempts before accept move    : 7
 New best estimate of effective time step : 0.02015243
 Maximum distance from origin (au)        : 12.28634401

 Time taken in block    : : :      289.9901 s

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

 Number of moves in block                 : 10000
 Load-balancing efficiency (%)            : 99.853
 Number of config transfers               : 4385
 Acceptance ratio (%)                     : 97.733
 New best estimate of DMC energy (au)     : -14.66706698
 Max no of attempts before accept move    : 7
 New best estimate of effective time step : 0.02015233
 Maximum distance from origin (au)        : 12.80219582

 Time taken in block    : : :      288.0900 s

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

 Number of moves in block                 : 10000
 Load-balancing efficiency (%)            : 99.851
 Number of config transfers               : 4522
 Acceptance ratio (%)                     : 97.730
 New best estimate of DMC energy (au)     : -14.66708089
 Max no of attempts before accept move    : 6
 New best estimate of effective time step : 0.02015223
 Maximum distance from origin (au)        : 14.02624592

 Time taken in block    : : :      311.1399 s

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

 Number of moves in block                 : 10000
 Load-balancing efficiency (%)            : 99.853
 Number of config transfers               : 4430
 Acceptance ratio (%)                     : 97.733
 New best estimate of DMC energy (au)     : -14.66708135
 Max no of attempts before accept move    : 6
 New best estimate of effective time step : 0.02015215
 Maximum distance from origin (au)        : 12.07756244

 Time taken in block    : : :      336.2302 s

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

 Number of moves in block                 : 10000
 Load-balancing efficiency (%)            : 99.856
 Number of config transfers               : 4424
 Acceptance ratio (%)                     : 97.738
 New best estimate of DMC energy (au)     : -14.66707026
 Max no of attempts before accept move    : 7
 New best estimate of effective time step : 0.02015223
 Maximum distance from origin (au)        : 13.14039372

 Time taken in block    : : :      304.9397 s

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

 Number of moves in block                 : 10000
 Load-balancing efficiency (%)            : 99.854
 Number of config transfers               : 4446
 Acceptance ratio (%)                     : 97.725
 New best estimate of DMC energy (au)     : -14.66708110
 Max no of attempts before accept move    : 7
 New best estimate of effective time step : 0.02015212
 Maximum distance from origin (au)        : 11.65935668

 Time taken in block    : : :      349.4302 s

