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 16:18:40 +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 16:18:40.691

 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) :  slater
 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
 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
 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)                :  512
 VMC_NCONFIG_WRITE (num configs to write) :  512
 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                        :  512.00
 DMC_MD                                   :  F
 DMC_EQUIL_NSTEP (num equil steps)        :  4000
 DMC_EQUIL_NBLOCK (num blocks)            :  2
 DMC_STATS_NSTEP (num stats steps)        :  40000
 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     :  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 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                          :  7
 First shell on centre:
    1    8
 Number of shells on centre:
    7
 Number of basis fns                       :  7
 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.

 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) :  8.807716919570920E+00
   alpha_0,1          (optimizable) :  8.288834773162863E-04
   alpha_2,1          (optimizable) : -5.190361685046235E-05
   alpha_3,1          (optimizable) : -1.445046115444120E-05
   alpha_4,1          (optimizable) :  2.946013496783007E-06
   alpha_5,1          (optimizable) :  9.137636136142434E-07
   alpha_6,1          (optimizable) :  6.392357045237248E-08
   alpha_7,1          (optimizable) : -6.121689114287656E-08
   alpha_8,1          (optimizable) :  4.593967010931205E-09
   alpha_0,2          (optimizable) :  2.431064253768543E-03
   alpha_2,2          (optimizable) :  8.326251551091823E-05
   alpha_3,2          (optimizable) : -3.979109280085488E-05
   alpha_4,2          (optimizable) :  9.996827453580932E-06
   alpha_5,2          (optimizable) : -5.820668547591418E-07
   alpha_6,2          (optimizable) :  5.120956562675115E-07
   alpha_7,2          (optimizable) : -1.737814352395851E-07
   alpha_8,2          (optimizable) :  1.714047600814447E-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) :  9.288561369207661E+00
   beta_0,1,1         (optimizable) : -3.519403412370782E-03
   beta_2,1,1         (optimizable) :  6.006639076484409E-04
   beta_3,1,1         (optimizable) : -4.936366085567510E-04
   beta_4,1,1         (optimizable) :  9.855935758602057E-05
   beta_5,1,1         (optimizable) :  2.984374946673702E-06
   beta_6,1,1         (optimizable) : -1.522439226943866E-06
   beta_7,1,1         (optimizable) : -1.104027661571409E-07
   beta_8,1,1         (optimizable) :  1.875612315150039E-08
   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) :  5.730383457228799E+00
   gamma_1,1,0,1,1    (optimizable) :  2.292961508469542E-06
   gamma_2,1,0,1,1    (optimizable) : -6.750494199515967E-06
   gamma_3,1,0,1,1    (optimizable) :  1.863539598157899E-06
   gamma_2,2,0,1,1    (optimizable) :  1.737430743870658E-05
   gamma_3,2,0,1,1    (optimizable) : -7.538879807298004E-06
   gamma_3,3,0,1,1    (optimizable) :  2.570094103941890E-06
   gamma_1,1,1,1,1    (optimizable) : -2.417953231503577E-06
   gamma_2,2,1,1,1    (optimizable) : -5.317684558281133E-07
   gamma_0,0,2,1,1    (optimizable) : -6.579835997621507E-06
   gamma_1,0,2,1,1    (optimizable) :  2.625564313454795E-06
   gamma_2,0,2,1,1    (optimizable) : -2.457884692017666E-06
   gamma_1,1,2,1,1    (optimizable) : -3.325562047571288E-06
   gamma_2,1,2,1,1    (optimizable) : -2.642391170135473E-06
   gamma_3,1,2,1,1    (optimizable) :  2.503835419401001E-07
   gamma_2,2,2,1,1    (optimizable) :  2.696764280122561E-06
   gamma_3,2,2,1,1    (optimizable) : -1.948437335539212E-07
   gamma_3,3,2,1,1    (optimizable) : -6.664053822061782E-08
   gamma_0,0,3,1,1    (optimizable) : -3.722234487412059E-07
   gamma_1,0,3,1,1    (optimizable) :  1.912634571329906E-06
   gamma_2,0,3,1,1    (optimizable) : -6.219971715241128E-07
   gamma_1,1,3,1,1    (optimizable) :  5.583440031096443E-07
   gamma_2,1,3,1,1    (optimizable) :  5.277138928097912E-08
   gamma_3,1,3,1,1    (optimizable) : -5.475059142684965E-09
   gamma_2,2,3,1,1    (optimizable) : -1.870032335979074E-07
   gamma_3,2,3,1,1    (optimizable) :  4.223784392622475E-08
   gamma_3,3,3,1,1    (optimizable) : -1.656178603004671E-08
   gamma_1,1,0,2,1    (optimizable) : -4.785088179369996E-08
   gamma_2,1,0,2,1    (optimizable) : -1.945250423809928E-05
   gamma_3,1,0,2,1    (optimizable) :  1.481001246758757E-05
   gamma_2,2,0,2,1    (optimizable) :  9.553308712607073E-06
   gamma_3,2,0,2,1    (optimizable) : -1.096507735472528E-05
   gamma_3,3,0,2,1    (optimizable) :  3.867916462945072E-06
   gamma_1,1,1,2,1    (optimizable) :  1.382675694324427E-05
   gamma_2,2,1,2,1    (optimizable) :  1.181111952395975E-05
   gamma_0,0,2,2,1    (optimizable) : -1.445905795991445E-05
   gamma_1,0,2,2,1    (optimizable) :  5.329083671737499E-06
   gamma_2,0,2,2,1    (optimizable) : -3.755080000571181E-06
   gamma_1,1,2,2,1    (optimizable) : -1.083946488136954E-05
   gamma_2,1,2,2,1    (optimizable) :  1.467446447982303E-06
   gamma_3,1,2,2,1    (optimizable) :  6.926906388075536E-07
   gamma_2,2,2,2,1    (optimizable) :  1.196629291701920E-07
   gamma_3,2,2,2,1    (optimizable) : -2.590005802603660E-07
   gamma_3,3,2,2,1    (optimizable) : -1.036348889358325E-07
   gamma_0,0,3,2,1    (optimizable) :  6.412251513429022E-06
   gamma_1,0,3,2,1    (optimizable) : -2.105921840994991E-06
   gamma_2,0,3,2,1    (optimizable) :  5.974473904431803E-07
   gamma_1,1,3,2,1    (optimizable) :  5.704212416780116E-07
   gamma_2,1,3,2,1    (optimizable) :  6.050050837144697E-07
   gamma_3,1,3,2,1    (optimizable) : -1.481039905361892E-07
   gamma_2,2,3,2,1    (optimizable) : -9.081676952711980E-07
   gamma_3,2,3,2,1    (optimizable) :  2.012773453088368E-07
   gamma_3,3,3,2,1    (optimizable) : -2.722896184654859E-08
   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    : : :        0.0200 s

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


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

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  1.9680E-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>        (%)  =  50.1465
 Acceptance ratio <levels 1-2>     (%)  =  48.0469
 Diffusion constant           (Bohr^2)  = 2.3670E-01
 Correlation time              (steps)  = 4.4342E+00 +- 1.6094E+00
 Efficiency               (au^-2 s^-1)  = 1.7556E+05
 No. of VMC steps per MPI process       = 128

  Block average energies (au)

  Total energy                       (au) =         -14.650705389236
  Standard error                        +/-           0.010797453406

  Kinetic energy KEI (used in Total) (au) =          29.171981203230
  Standard error                        +/-           1.587161833720

  Kinetic energy TI                  (au) =          21.945088953505
  Standard error                        +/-           0.784724518361

  Kinetic energy FISQ                (au) =          14.718196703780
  Standard error                        +/-           0.087783028706

  Potential energy                   (au) =         -43.822686592466
  Standard error                        +/-           1.585106955880

  e-e interaction                    (au) =           4.947134606280
  Standard error                        +/-           0.085032898815

  e-n interaction                    (au) =         -48.769821198746
  Standard error                        +/-           1.635739880264

  Variance of local energy           (au) =           0.065771300980
  Standard error                        +/-           0.007851880632

  Maximum distance from origin       (au) =           7.459724009870


 Time taken in block    : : :        0.0100 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.650705389236 +/- 0.010797453406      No correction
 -14.650705389236 +/- 0.022736669936      Correlation time method
 -14.650705389236 +/- 0.021384956962      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -14.650705389236 +/-       0.021384956962
    stderr:      0.021384956962 +/-       0.005715370156
    errfac:      1.980555614086 +/-       0.529325753097
    N_corr:      3.922600540487 +/-       2.096718183954
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   1.079745E-02   6.774925E-04
            2   1.303374E-02   1.161138E-03
            4   1.541334E-02   1.957496E-03
            8   2.044568E-02   3.732853E-03
           16   2.138496E-02   5.715370E-03  *** BEST ***
           32   2.952086E-02   1.205184E-02
           64   1.288362E-02   9.110097E-03
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 0.065771300980

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


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

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


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

 Random number generator reset to state in config.in.

 EBEST = -14.650705389235982 (au/prim cell inc. N-N)
 EREF  = -14.650705389235982

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

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.716
 Number of config transfers               : 886
 Acceptance ratio (%)                     : 97.761
 New best estimate of DMC energy (au)     : -14.65931092
 Max no of attempts before accept move    : 6
 Maximum distance from origin (au)        : 10.98444128

 Time taken in block    : : :        6.0100 s

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

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.701
 Number of config transfers               : 887
 Acceptance ratio (%)                     : 97.746
 New best estimate of DMC energy (au)     : -14.65116401
 Max no of attempts before accept move    : 5
 Maximum distance from origin (au)        : 10.58727048

 Time taken in block    : : :        5.6100 s


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

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


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

 Random number generator reset to state in config.in.

 EBEST = -14.651164006281007 (au/prim cell inc. N-N)
 EREF  = -14.649119807514156

 Number of previous DMC stats accumulation moves : 0

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

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.695
 Number of config transfers               : 918
 Acceptance ratio (%)                     : 97.733
 New best estimate of DMC energy (au)     : -14.65790311
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.02014940
 Maximum distance from origin (au)        : 10.94844255

 Time taken in block    : : :        7.2500 s

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

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.709
 Number of config transfers               : 885
 Acceptance ratio (%)                     : 97.726
 New best estimate of DMC energy (au)     : -14.65701659
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.02014866
 Maximum distance from origin (au)        : 12.59335733

 Time taken in block    : : :        5.9900 s

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

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.710
 Number of config transfers               : 877
 Acceptance ratio (%)                     : 97.717
 New best estimate of DMC energy (au)     : -14.65685424
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.02014827
 Maximum distance from origin (au)        : 11.05084406

 Time taken in block    : : :        5.7100 s

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

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.713
 Number of config transfers               : 890
 Acceptance ratio (%)                     : 97.756
 New best estimate of DMC energy (au)     : -14.65669352
 Max no of attempts before accept move    : 6
 New best estimate of effective time step : 0.02015002
 Maximum distance from origin (au)        : 11.69045062

 Time taken in block    : : :        6.0300 s

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

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.708
 Number of config transfers               : 887
 Acceptance ratio (%)                     : 97.769
 New best estimate of DMC energy (au)     : -14.65696229
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.02015037
 Maximum distance from origin (au)        : 10.73175461

 Time taken in block    : : :        5.8200 s

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

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.704
 Number of config transfers               : 834
 Acceptance ratio (%)                     : 97.710
 New best estimate of DMC energy (au)     : -14.65665579
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.02015041
 Maximum distance from origin (au)        : 10.71472227

 Time taken in block    : : :        5.7800 s

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

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.701
 Number of config transfers               : 857
 Acceptance ratio (%)                     : 97.721
 New best estimate of DMC energy (au)     : -14.65658318
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.02015044
 Maximum distance from origin (au)        : 9.85672277

 Time taken in block    : : :        7.2300 s

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

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.719
 Number of config transfers               : 888
 Acceptance ratio (%)                     : 97.725
 New best estimate of DMC energy (au)     : -14.65661707
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.02015072
 Maximum distance from origin (au)        : 10.06670561

 Time taken in block    : : :        7.0200 s

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

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.707
 Number of config transfers               : 892
 Acceptance ratio (%)                     : 97.745
 New best estimate of DMC energy (au)     : -14.65675793
 Max no of attempts before accept move    : 7
 New best estimate of effective time step : 0.02015082
 Maximum distance from origin (au)        : 9.92706231

 Time taken in block    : : :        5.9000 s

 =========================================================================
 In block : 10

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.709
 Number of config transfers               : 910
 Acceptance ratio (%)                     : 97.727
 New best estimate of DMC energy (au)     : -14.65687230
 Max no of attempts before accept move    : 6
 New best estimate of effective time step : 0.02015107
 Maximum distance from origin (au)        : 11.55160173

 Time taken in block    : : :        5.9600 s

 =========================================================================
 In block : 11

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.702
 Number of config transfers               : 894
 Acceptance ratio (%)                     : 97.722
 New best estimate of DMC energy (au)     : -14.65700805
 Max no of attempts before accept move    : 6
 New best estimate of effective time step : 0.02015096
 Maximum distance from origin (au)        : 10.37203860

 Time taken in block    : : :        5.8500 s

 =========================================================================
 In block : 12

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.716
 Number of config transfers               : 933
 Acceptance ratio (%)                     : 97.730
 New best estimate of DMC energy (au)     : -14.65711621
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.02015086
 Maximum distance from origin (au)        : 11.23034363

 Time taken in block    : : :        6.0700 s

 =========================================================================
 In block : 13

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.705
 Number of config transfers               : 947
 Acceptance ratio (%)                     : 97.741
 New best estimate of DMC energy (au)     : -14.65708293
 Max no of attempts before accept move    : 6
 New best estimate of effective time step : 0.02015086
 Maximum distance from origin (au)        : 10.77293794

 Time taken in block    : : :        6.4600 s

 =========================================================================
 In block : 14

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.715
 Number of config transfers               : 837
 Acceptance ratio (%)                     : 97.755
 New best estimate of DMC energy (au)     : -14.65716958
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.02015076
 Maximum distance from origin (au)        : 10.67165230

 Time taken in block    : : :        5.8700 s

 =========================================================================
 In block : 15

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.713
 Number of config transfers               : 917
 Acceptance ratio (%)                     : 97.711
 New best estimate of DMC energy (au)     : -14.65712008
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.02015070
 Maximum distance from origin (au)        : 10.74230846

 Time taken in block    : : :        6.0500 s

 =========================================================================
 In block : 16

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.719
 Number of config transfers               : 935
 Acceptance ratio (%)                     : 97.719
 New best estimate of DMC energy (au)     : -14.65719981
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.02015062
 Maximum distance from origin (au)        : 11.55496633

 Time taken in block    : : :        5.9300 s

 =========================================================================
 In block : 17

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.716
 Number of config transfers               : 872
 Acceptance ratio (%)                     : 97.701
 New best estimate of DMC energy (au)     : -14.65721644
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.02015044
 Maximum distance from origin (au)        : 13.84972933

 Time taken in block    : : :        6.3300 s

 =========================================================================
 In block : 18

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.699
 Number of config transfers               : 897
 Acceptance ratio (%)                     : 97.737
 New best estimate of DMC energy (au)     : -14.65719694
 Max no of attempts before accept move    : 6
 New best estimate of effective time step : 0.02015044
 Maximum distance from origin (au)        : 10.21308226

 Time taken in block    : : :        7.9000 s

 =========================================================================
 In block : 19

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.710
 Number of config transfers               : 914
 Acceptance ratio (%)                     : 97.735
 New best estimate of DMC energy (au)     : -14.65716292
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.02015044
 Maximum distance from origin (au)        : 11.53352219

 Time taken in block    : : :        6.1200 s

 =========================================================================
 In block : 20

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.703
 Number of config transfers               : 880
 Acceptance ratio (%)                     : 97.699
 New best estimate of DMC energy (au)     : -14.65714702
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.02015037
 Maximum distance from origin (au)        : 9.63521773

 Time taken in block    : : :        6.0000 s


 Mixed estimators of the energies at the end of the run
 ------------------------------------------------------
 [All energies given in (au)]
 [All error bars obtained by reblocking]

 Total energy                 =      -14.657147024964 +/-        0.000195923556
 Kinetic energy (TI)          =       14.698103941754 +/-        0.005319298886
 Kinetic energy (KEI)         =       14.681691291894 +/-        0.008983868572
 Kinetic energy (FISQ)        =       14.714516591614 +/-        0.005898282192
 e-e interac. (Ewald/Coulomb) =        4.367898187214 +/-        0.002374176150
 e-i interaction (local)      =      -33.706736504072 +/-        0.010014703836

 Dump of raw reblock data
 ------------------------
 Number of data points collected = 40000
 Dumping reblock data for energy:
      mean:    -14.657147024964 +/-       0.000195923556
    stderr:      0.000195923556 +/-       0.000011118747
    errfac:      3.751883932075 +/-       0.212921046655
    N_corr:     14.076633039761 +/-       1.597710107492
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   5.222005E-05   1.846281E-07
            2   6.516915E-05   3.258539E-07
            4   8.170953E-05   5.778025E-07
            8   1.012290E-04   1.012391E-06
           16   1.224265E-04   1.731718E-06
           32   1.413058E-04   2.827246E-06
           64   1.592447E-04   4.507728E-06
          128   1.772776E-04   7.102478E-06
          256   1.959236E-04   1.111875E-05  *** BEST ***
          512   2.323625E-04   1.870912E-05
         1024   2.252613E-04   2.581802E-05
         2048   2.335138E-04   3.835705E-05
         4096   2.130887E-04   5.089252E-05
         8192   2.714932E-04   9.742507E-05
        16384   3.845679E-04   2.264983E-04
   ------------------------------------------------------

 Analysis of statistical efficiency -- see PRB 81, 035119 (2010).
 ------------------------------------------------------------------
 Int corr length (steps)      =       14.076633039761 +/-        1.597710107492
 DMC time step (au)           =        0.020830000000
 Int correlation time (au)    =        0.293216266218 +/-        0.033280301539
 Var of loc en (au / simcell) =        0.055069434742 +/-        0.000064455570
 Std dev of local energy      =        0.234668776666
 Number of steps of accum data=    40000.000000000000
 Effective number of steps    =    39994.288751406762
 Target weight                =      512.000000000000
 Average population           =      512.311325000000 +/-        0.031204026881
 Effective population         =      513.844168032901
 Stat inefficiency (est)      =        1.027830942495 +/-        0.003218902519
 Stat inefficiency (measured) =        0.997159286327

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

 Total CASINO CPU time  : : :      136.9900 s
 Total CASINO real time : : :      137.5900 s


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2026/08/25 16:20:58.280

Job finished: Вт 25 авг 2026 16:20:58 +07
