CASINO v2.13.714 [Mike Towler] (24 May 2018)
Running on vladimir-Kubuntu-16 [linuxpc-gcc-parallel.openblas]
Binary compiled in opt mode
Job started: Сб июн  2 23:13:25 +07 2018
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                     The Cambridge Quantum Monte Carlo Code
                  CASINO v2.13.714 [Mike Towler] (24 May 2018)

      Main Authors : R.J.Needs, M.D.Towler, N.D.Drummond and P.Lopez Rios

            Theory of Condensed Matter Group, Cavendish Laboratory,
                University of Cambridge, Cambridge, CB3 OHE, UK.

                     CASINO web page: vallico.net/casinoqmc

                      Current contact: mdt26 at cam.ac.uk

 ------------------------------------------------------------------------------
 Started 2018/06/02 23:13:26.223

 Running in parallel using 8 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  3
 NED (num down spin electrons)            :  2
 RUNTYPE (type of run)                    :  vmc
 PSI_S  (form for [anti]symmetrizing wfn) :  slater
 ATOM_BASIS_TYPE (atom-centred orb basis) :  gaussian
 INTERACTION (interaction type)           :  coulomb
 TESTRUN (read input data,print and stop) :  F
 PERIODIC                                 :  F
 COMPLEX_WF (complex Slater wave fn.)     :  F
 NEIGHPRINT (neighbour analysis)          :  0
 USE_JASTROW (use Jastrow factor)         :  T
 BACKFLOW (use backflow corrections)      :  F
 DBARRC (DBAR recalculation period)       :  100000
 USE_ORBMODS (use orbitals modifications) :  F
 CUSP_CORRECTION                          :  T
 MOLGSCREENING                            :  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)      :  8
 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)                :  1000000
 VMC_NCONFIG_WRITE (num configs to write) :  0
 VMC_NBLOCK (num VMC blocks)              :  10
 VMC_EQUIL_NSTEP (num equil steps)        :  5000
 VMC_DECORR_PERIOD (length of inner loop) :  0 (automatic)
 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 : 2

 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     :  44899712

 Initialized with seed derived from timer.

 Reading correlation.data
 ========================
 No correlation.data file is present.

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

 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: 3.0.3
 Method                                    :
 DFT functional                            :
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  No

 Total number of electrons                 :  5

 Basis set information

 Number of atoms                           :  1
 Number of shells                          :  15
 Number of basis fns                       :  55
 Number of primitives                      :  33
 Highest ang momentum                      :  5

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 B     0.000    0.000    0.000
                             1-   1  s
                                         2.387E+04     1.212E-01
                                         3.575E+03     2.278E-01
                                         8.128E+02     3.930E-01
                                         2.297E+02     6.326E-01
                                         7.469E+01     9.372E-01
                                         2.681E+01     1.211E+00
                                         1.032E+01     1.243E+00
                                         4.178E+00     8.457E-01
                                         1.727E+00     2.435E-01
                             2-   2  s
                                         2.387E+04    -7.515E-02
                                         3.575E+03    -1.397E-01
                                         8.128E+02    -2.399E-01
                                         2.297E+02    -3.929E-01
                                         7.469E+01    -5.845E-01
                                         2.681E+01    -8.034E-01
                                         1.032E+01    -8.889E-01
                                         4.178E+00    -8.393E-01
                                         1.727E+00    -4.031E-01
                             3-   3  s
                                         4.704E-01     4.048E-01
                             4-   4  s
                                         1.896E-01     2.048E-01
                             5-   5  s
                                         7.394E-02     1.011E-01
                             6-   8  p
                                         2.226E+01     2.235E+00
                                         5.058E+00     2.285E+00
                                         1.487E+00     1.971E+00
                             9-  11  p
                                         5.071E-01     6.100E-01
                            12-  14  p
                                         1.812E-01     1.685E-01
                            15-  17  p
                                         6.463E-02     4.645E-02
                            18-  22  d
                                         1.110E+00     1.976E+00
                            23-  27  d
                                         4.020E-01     3.340E-01
                            28-  32  d
                                         1.450E-01     5.608E-02
                            33-  39  f
                                         8.820E-01     1.110E+00
                            40-  46  f
                                         3.110E-01     1.063E-01
                            47-  55  g
                                         6.730E-01     3.745E-01
 ------------------------------------------------------------------
 Single determinant :

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

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

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

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1   5   1         0.00000000     0.00000000     0.00000000


 Neighbour analysis of single atom not required.

 Gaussian cusp correction
 ========================
 Activated.

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

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

 General Jastrow setup
 =====================

 Title: ''
 Reading 3 Jastrow factor terms.

 Term 1
 ------
 Rank(e)             : 2
 Rank(n)             : 0
 e-e basis:
  Functional basis   : r/(r+a) power
  Expansion order    : 2
  Real constants:
   L =  1.00000000+100
  Channel 1-1:
   a (optimizable) =  1.25075748E+00 in [1.1000E-08, +Inf)
  Channel 1-2:
   a (optimizable) =  7.92211092E-01 in [1.1000E-08, +Inf)
 e-e cutoff:
  Functional basis   : none
 Linear parameters:
  Number of linear parameters per channel: 2
  Channel 1-1:
   Constraints: 1 equation (0r+0s+0u+1c), 1 parameter determined
   c_1       (fixed) =  0.00000000E+00
  Channel 1-2:
   Constraints: 1 equation (0r+0s+0u+1c), 1 parameter determined
   c_1       (fixed) =  0.00000000E+00

 Term 2
 ------
 Rank(e)             : 1
 Rank(n)             : 1
 e-n basis:
  Functional basis   : natural power
  Expansion order    : 8
 e-n cutoff:
  Functional basis   : alt polynomial
  Integer constants:
   C = 3
  Channel 1-n1:
   L (optimizable) =  4.50688020E+00 in [5.0000E-01, +Inf)
  Channel 2-n1:
   L (optimizable) =  4.65161507E+00 in [5.0000E-01, +Inf)
 Linear parameters:
  Number of linear parameters per channel: 8
  Channel 1-n1:
   Constraints: 1 equation (0r+0s+0u+1c), 1 parameter determined
   c_2 (optimizable) = -1.48270143E-02
   c_3 (optimizable) =  6.05710566E-03
   c_4 (optimizable) = -6.05298688E-03
   c_5 (optimizable) =  5.56690496E-04
   c_6 (optimizable) = -6.81594358E-07
   c_7 (optimizable) =  4.86850309E-06
   c_8 (optimizable) = -1.33616195E-05
  Channel 2-n1:
   Constraints: 1 equation (0r+0s+0u+1c), 1 parameter determined
   c_2 (optimizable) = -3.13550871E-03
   c_3 (optimizable) =  8.72702533E-03
   c_4 (optimizable) = -3.21473196E-03
   c_5 (optimizable) =  1.85501349E-03
   c_6 (optimizable) = -1.10284964E-04
   c_7 (optimizable) = -6.82676514E-05
   c_8 (optimizable) =  8.17976418E-06

 Term 3
 ------
 Rank(e)             : 2
 Rank(n)             : 1
 e-e basis:
  Functional basis   : r/(r+a) power
  Expansion order    : 2
  Real constants:
   L =  1.00000000+100
  Channel 1-1:
   a (optimizable) =  3.00000000E+00 in [1.1000E-08, +Inf)
  Channel 1-2:
   a (optimizable) =  1.01498723E+01 in [1.1000E-08, +Inf)
 e-e cutoff:
  Functional basis   : none
 e-n basis:
  Functional basis   : natural power
  Expansion order    : 4 (of 8 in shared basis)
 e-n cutoff:
  Functional basis   : alt polynomial
  Integer constants:
   C = 3
  Channel 1-n1:
   L (optimizable) =  4.59634034E+00 in [5.0000E-01, +Inf)
  Channel 2-n1:
   L (optimizable) =  4.49527032E+00 in [5.0000E-01, +Inf)
 Linear parameters:
  Number of linear parameters per channel: 32
  Channel 1-1-n1:
   Constraints: 35 equations (0r+12s+0u+23c), 26 parameters determined
   c_1,2,2 (optimizable) = -1.19934091E-05
   c_1,3,2 (optimizable) = -4.07649821E-06
   c_1,3,3 (optimizable) = -8.89542070E-06
   c_1,4,2 (optimizable) = -7.46951672E-07
   c_1,4,3 (optimizable) =  3.50631787E-06
   c_1,4,4 (optimizable) = -2.92637500E-06
  Channel 1-2-n1:
   Constraints: 23 equations (0r+0s+0u+23c), 20 parameters determined
   c_1,2,2 (optimizable) = -3.70534069E-05
   c_1,2,3 (optimizable) =  1.90917912E-05
   c_1,2,4 (optimizable) = -1.53048043E-05
   c_1,3,2 (optimizable) =  2.92217689E-05
   c_1,3,3 (optimizable) = -1.00334886E-04
   c_1,3,4 (optimizable) = -9.59824783E-07
   c_1,4,2 (optimizable) = -1.65645297E-05
   c_1,4,3 (optimizable) =  1.35863595E-05
   c_1,4,4 (optimizable) = -1.03423853E-05
   c_2,3,3 (optimizable) =  5.00473022E-04
   c_2,4,2 (optimizable) = -1.89816796E-06
   c_2,4,3 (optimizable) = -4.53043917E-05
  Channel 2-2-n1:
   Constraints: 35 equations (0r+12s+0u+23c), 26 parameters determined
   c_1,2,2 (optimizable) =  7.27652152E-05
   c_1,3,2 (optimizable) =  2.05099511E-05
   c_1,3,3 (optimizable) = -5.95978654E-06
   c_1,4,2 (optimizable) =  3.87969418E-05
   c_1,4,3 (optimizable) =  2.31506241E-05
   c_1,4,4 (optimizable) =  5.59197758E-06


 Finished General Jastrow setup.


 Setup complete.

 Time taken in setup    : : :        0.0300

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


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

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  DTVMC #1:   4.2612E-03 (optimized)
  DTVMC #2:   7.0820E-04 (optimized)
 Done. [total CPU time: 0s]

 Finding optimal inner loop length (500 additional moves).
  Optimized vmc_decorr_period: 7
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio #1 <level 1>        (%)  =  79.0781
 Acceptance ratio #2 <level 1>        (%)  =  80.2167
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.9427
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.9015
 Diffusion constant #1           (Bohr^2)  = 6.4842E-04
 Diffusion constant #2           (Bohr^2)  = 1.0185E-04
 Correlation time                 (steps)  = 3.1116E+00 +- 6.1427E-02
 Efficiency                  (au^-2 s^-1)  = 1.6014E-01
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         594.925697890484
  Standard error                        +/-           0.825918694286

  Kinetic energy KEI (used in Total) (au) =         634.257925174062
  Standard error                        +/-           0.818401641460

  Kinetic energy TI                  (au) =         636.752593261952
  Standard error                        +/-           9.817936648156

  Kinetic energy FISQ                (au) =         639.247261349837
  Standard error                        +/-          19.767883790557

  Potential energy                   (au) =         -39.332227283581
  Standard error                        +/-           0.029746388832

  e-e interaction                    (au) =          13.687747331257
  Standard error                        +/-           0.011623528061

  e-n interaction                    (au) =         -53.019974614838
  Standard error                        +/-           0.025969384787

  Variance of local energy           (au) =       69200.501378191024
  Standard error                        +/-        2271.005637860699

  Maximum distance from origin       (au) =           2.517865081147


 Time taken in block    : : :        2.9000


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

 Acceptance ratio #1 <level 1>        (%)  =  79.1096
 Acceptance ratio #2 <level 1>        (%)  =  80.2291
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.9360
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.9143
 Diffusion constant #1           (Bohr^2)  = 6.4672E-04
 Diffusion constant #2           (Bohr^2)  = 1.0299E-04
 Correlation time                 (steps)  = 3.2912E+00 +- 6.7270E-02
 Efficiency                  (au^-2 s^-1)  = 1.4991E-01
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         594.906370732816
  Standard error                        +/-           0.826750333204

  Kinetic energy KEI (used in Total) (au) =         634.194303191511
  Standard error                        +/-           0.819189885649

  Kinetic energy TI                  (au) =         633.426856125000
  Standard error                        +/-           3.144597517338

  Kinetic energy FISQ                (au) =         632.659409058501
  Standard error                        +/-           6.290587452907

  Potential energy                   (au) =         -39.287932458695
  Standard error                        +/-           0.030322178803

  e-e interaction                    (au) =          13.763072680962
  Standard error                        +/-           0.011735936528

  e-n interaction                    (au) =         -53.051005139657
  Standard error                        +/-           0.026470894330

  Variance of local energy           (au) =       67562.256237462949
  Standard error                        +/-         383.458664053650

  Maximum distance from origin       (au) =           2.504446649505


 Time taken in block    : : :        3.0000


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

 Acceptance ratio #1 <level 1>        (%)  =  79.1200
 Acceptance ratio #2 <level 1>        (%)  =  80.2806
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.9211
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.9551
 Diffusion constant #1           (Bohr^2)  = 6.4381E-04
 Diffusion constant #2           (Bohr^2)  = 1.0223E-04
 Correlation time                 (steps)  = 3.1779E+00 +- 6.4233E-02
 Efficiency                  (au^-2 s^-1)  = 1.5165E-01
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         592.083604567640
  Standard error                        +/-           0.829315818685

  Kinetic energy KEI (used in Total) (au) =         631.530071823555
  Standard error                        +/-           0.821900658980

  Kinetic energy TI                  (au) =         629.058420799753
  Standard error                        +/-           2.686460667380

  Kinetic energy FISQ                (au) =         626.586769775942
  Standard error                        +/-           5.385869698678

  Potential energy                   (au) =         -39.446467255917
  Standard error                        +/-           0.030013089272

  e-e interaction                    (au) =          13.671259177453
  Standard error                        +/-           0.011418871161

  e-n interaction                    (au) =         -53.117726433370
  Standard error                        +/-           0.026671630634

  Variance of local energy           (au) =       68483.311147848566
  Standard error                        +/-         391.958980033383

  Maximum distance from origin       (au) =           2.515172327635


 Time taken in block    : : :        3.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  79.1677
 Acceptance ratio #2 <level 1>        (%)  =  80.2891
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.9591
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.9954
 Diffusion constant #1           (Bohr^2)  = 6.4873E-04
 Diffusion constant #2           (Bohr^2)  = 1.0241E-04
 Correlation time                 (steps)  = 3.2035E+00 +- 6.5108E-02
 Efficiency                  (au^-2 s^-1)  = 1.5345E-01
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         591.917666401856
  Standard error                        +/-           0.820434022814

  Kinetic energy KEI (used in Total) (au) =         631.335770465750
  Standard error                        +/-           0.812231492600

  Kinetic energy TI                  (au) =         626.145686752587
  Standard error                        +/-           1.890246855427

  Kinetic energy FISQ                (au) =         620.955603039429
  Standard error                        +/-           3.779520182102

  Potential energy                   (au) =         -39.418104063897
  Standard error                        +/-           0.030774806135

  e-e interaction                    (au) =          13.706872819533
  Standard error                        +/-           0.011515840732

  e-n interaction                    (au) =         -53.124976883430
  Standard error                        +/-           0.026974524390

  Variance of local energy           (au) =       67807.500004839909
  Standard error                        +/-         395.631724258592

  Maximum distance from origin       (au) =           2.505930350249


 Time taken in block    : : :        3.0000


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

 Acceptance ratio #1 <level 1>        (%)  =  79.1058
 Acceptance ratio #2 <level 1>        (%)  =  80.2441
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.8832
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.9958
 Diffusion constant #1           (Bohr^2)  = 6.4223E-04
 Diffusion constant #2           (Bohr^2)  = 1.0273E-04
 Correlation time                 (steps)  = 3.2621E+00 +- 6.6229E-02
 Efficiency                  (au^-2 s^-1)  = 1.4809E-01
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         593.743781919401
  Standard error                        +/-           0.833960258973

  Kinetic energy KEI (used in Total) (au) =         633.215058218116
  Standard error                        +/-           0.825535136696

  Kinetic energy TI                  (au) =         634.028412266722
  Standard error                        +/-           3.091154521642

  Kinetic energy FISQ                (au) =         634.841766315329
  Standard error                        +/-           6.197534514557

  Potential energy                   (au) =         -39.471276298716
  Standard error                        +/-           0.030475555585

  e-e interaction                    (au) =          13.686863540784
  Standard error                        +/-           0.011512433669

  e-n interaction                    (au) =         -53.158139839500
  Standard error                        +/-           0.026913274208

  Variance of local energy           (au) =       68543.694462301733
  Standard error                        +/-         391.814536923933

  Maximum distance from origin       (au) =           2.526159406125


 Time taken in block    : : :        3.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  79.0955
 Acceptance ratio #2 <level 1>        (%)  =  80.2459
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.9202
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.9468
 Diffusion constant #1           (Bohr^2)  = 6.4217E-04
 Diffusion constant #2           (Bohr^2)  = 1.0219E-04
 Correlation time                 (steps)  = 3.1641E+00 +- 6.3669E-02
 Efficiency                  (au^-2 s^-1)  = 1.4843E-01
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         593.773201712398
  Standard error                        +/-           0.829976201899

  Kinetic energy KEI (used in Total) (au) =         633.208173491925
  Standard error                        +/-           0.822797090716

  Kinetic energy TI                  (au) =         629.786779888243
  Standard error                        +/-           2.358605373110

  Kinetic energy FISQ                (au) =         626.365386284566
  Standard error                        +/-           4.722946959260

  Potential energy                   (au) =         -39.434971779525
  Standard error                        +/-           0.030167029031

  e-e interaction                    (au) =          13.743325934770
  Standard error                        +/-           0.011760478915

  e-n interaction                    (au) =         -53.178297714295
  Standard error                        +/-           0.026518916680

  Variance of local energy           (au) =       68244.152257951821
  Standard error                        +/-         384.424001209704

  Maximum distance from origin       (au) =           2.518825434919


 Time taken in block    : : :        3.1200


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

 Acceptance ratio #1 <level 1>        (%)  =  79.1320
 Acceptance ratio #2 <level 1>        (%)  =  80.1619
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.9616
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.8082
 Diffusion constant #1           (Bohr^2)  = 6.4455E-04
 Diffusion constant #2           (Bohr^2)  = 1.0189E-04
 Correlation time                 (steps)  = 3.1921E+00 +- 6.3642E-02
 Efficiency                  (au^-2 s^-1)  = 1.5585E-01
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         595.261633221778
  Standard error                        +/-           0.821411060906

  Kinetic energy KEI (used in Total) (au) =         634.664657224978
  Standard error                        +/-           0.813614734570

  Kinetic energy TI                  (au) =         627.467498921736
  Standard error                        +/-           1.852780813884

  Kinetic energy FISQ                (au) =         620.270340618495
  Standard error                        +/-           3.709543096352

  Potential energy                   (au) =         -39.403024003197
  Standard error                        +/-           0.029418379188

  e-e interaction                    (au) =          13.728291681671
  Standard error                        +/-           0.011541542026

  e-n interaction                    (au) =         -53.131315684868
  Standard error                        +/-           0.025652535569

  Variance of local energy           (au) =       66781.031263341109
  Standard error                        +/-         372.021794094641

  Maximum distance from origin       (au) =           2.526277192864


 Time taken in block    : : :        3.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  79.1509
 Acceptance ratio #2 <level 1>        (%)  =  80.2051
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.9467
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.8708
 Diffusion constant #1           (Bohr^2)  = 6.4460E-04
 Diffusion constant #2           (Bohr^2)  = 1.0224E-04
 Correlation time                 (steps)  = 3.2399E+00 +- 6.5410E-02
 Efficiency                  (au^-2 s^-1)  = 1.5153E-01
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         594.460073689960
  Standard error                        +/-           0.817811739699

  Kinetic energy KEI (used in Total) (au) =         633.784156470311
  Standard error                        +/-           0.810168325913

  Kinetic energy TI                  (au) =         627.248574452601
  Standard error                        +/-           1.559888469611

  Kinetic energy FISQ                (au) =         620.712992434892
  Standard error                        +/-           3.116990033974

  Potential energy                   (au) =         -39.324082780356
  Standard error                        +/-           0.029731329049

  e-e interaction                    (au) =          13.732378247967
  Standard error                        +/-           0.011649757654

  e-n interaction                    (au) =         -53.056461028323
  Standard error                        +/-           0.026142634026

  Variance of local energy           (au) =       67224.212523964496
  Standard error                        +/-         377.561175252825

  Maximum distance from origin       (au) =           2.504976347389


 Time taken in block    : : :        3.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  79.1051
 Acceptance ratio #2 <level 1>        (%)  =  80.3108
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.9016
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.9455
 Diffusion constant #1           (Bohr^2)  = 6.4402E-04
 Diffusion constant #2           (Bohr^2)  = 1.0235E-04
 Correlation time                 (steps)  = 3.3007E+00 +- 6.7199E-02
 Efficiency                  (au^-2 s^-1)  = 1.4598E-01
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         592.565637718901
  Standard error                        +/-           0.828680358665

  Kinetic energy KEI (used in Total) (au) =         632.000431238678
  Standard error                        +/-           0.820452300754

  Kinetic energy TI                  (au) =         672.587131707323
  Standard error                        +/-          35.577096420335

  Kinetic energy FISQ                (au) =         713.173832175969
  Standard error                        +/-          71.188402200351

  Potential energy                   (au) =         -39.434793519775
  Standard error                        +/-           0.030863888299

  e-e interaction                    (au) =          13.728363594073
  Standard error                        +/-           0.011673287188

  e-n interaction                    (au) =         -53.163157113848
  Standard error                        +/-           0.027018453182

  Variance of local energy           (au) =       68268.639763378917
  Standard error                        +/-         402.848378995382

  Maximum distance from origin       (au) =           2.558331560605


 Time taken in block    : : :        3.0400


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

 Acceptance ratio #1 <level 1>        (%)  =  79.1057
 Acceptance ratio #2 <level 1>        (%)  =  80.1789
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.9042
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.8432
 Diffusion constant #1           (Bohr^2)  = 6.4548E-04
 Diffusion constant #2           (Bohr^2)  = 1.0242E-04
 Correlation time                 (steps)  = 3.3305E+00 +- 6.8618E-02
 Efficiency                  (au^-2 s^-1)  = 1.5016E-01
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         595.506659453389
  Standard error                        +/-           0.811659564179

  Kinetic energy KEI (used in Total) (au) =         634.879819169133
  Standard error                        +/-           0.803822376866

  Kinetic energy TI                  (au) =         626.240313564775
  Standard error                        +/-           1.817690480515

  Kinetic energy FISQ                (au) =         617.600807960420
  Standard error                        +/-           3.629721752459

  Potential energy                   (au) =         -39.373159715745
  Standard error                        +/-           0.030858199691

  e-e interaction                    (au) =          13.720742140414
  Standard error                        +/-           0.011501834624

  e-n interaction                    (au) =         -53.093901856159
  Standard error                        +/-           0.027137330568

  Variance of local energy           (au) =       66652.905114661495
  Standard error                        +/-         379.700082368039

  Maximum distance from origin       (au) =           2.512561376061


 Time taken in block    : : :        3.0000

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

  VMC energy (au)    Standard error      Correction for serial correlation

 593.914432730862 +/- 0.260768416442      No correction
 593.914432730862 +/- 0.468468632605      Correlation time method
 593.914432730867 +/- 0.446969552373      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 67876.820415394192 +- 259.946872963447

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


 Total CASINO CPU time  : : :       30.3700
 Total CASINO real time : : :       30.5150


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2018/06/02 23:13:56.738

Job finished: Сб июн  2 23:13:56 +07 2018
