CASINO v2.13.512 [Mike Towler] (4 July 2015)
Running on vladimir-MS-7788 [linuxpc-gcc-parallel]
Binary compiled in opt mode
Job started: Вт. авг. 11 12:44:30 NOVT 2015
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                     The Cambridge Quantum Monte Carlo Code
                  CASINO v2.13.512 [Mike Towler] (4 July 2015)

      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 2015/08/11 12:44:32.024

 Running in parallel using 2 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  20
 NED (num down spin electrons)            :  20
 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                          :  F
 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)      :  2
 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 timestep)                     :  1.0000E-01
 OPT_DTVMC (VMC timestep optimization)    :  1
 VMC_NSTEP (num VMC steps)                :  100000
 VMC_NCONFIG_WRITE (num configs to write) :  1
 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                                   :  T

 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 node 0            :  314159265

 Initialized from default internal seed.

 Reading correlation.data
 ========================
 Header:
   Cubane aug-cc-pVDZ/PP
 Version of correlation.data : 1
 A Jastrow factor is present in correlation.data.

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

 Reading Gaussian wave function and associated data
 ==================================================

 Title : TITLE

 Generating code                           :  molden2qmc version: 2.4.0
 Method                                    :
 DFT functional                            :
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  Yes

 Total number of electrons                 :  40

 Basis set information

 Number of atoms                           :  16
 Number of shells                          :  104
 Number of basis fns                       :  248
 Number of primitives                      :  304
 Highest ang momentum                      :  3

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 H     2.682   -2.682    2.682
                             1-   1  s
                                         4.020E+02     1.408E-03
                                         6.024E+01    -9.200E-03
                                         1.373E+01     6.703E-02
                                         3.905E+00     8.658E-02
                                         1.283E+00     1.232E-01
                                         4.655E-01     1.325E-01
                                         1.811E-01     8.647E-02
                                         7.279E-02     1.759E-02
                             2-   2  s
                                         1.390E-01     1.622E-01
                             3-   5  p
                                         7.405E-01     9.791E-01
                             6-   6  s
                                         3.240E-02     5.443E-02
                             7-   9  p
                                         1.427E-01     1.250E-01
   2 C     1.484   -1.484    1.484
                            10-  10  s
                                         3.137E+01    -2.282E-02
                                         1.954E+01     1.239E-01
                                         1.219E+01    -3.643E-01
                                         7.615E+00     6.577E-01
                                         4.758E+00    -5.266E-01
                                         1.923E+00    -1.035E-01
                                         1.196E+00     7.666E-02
                                         5.105E-01     1.736E-01
                                         2.180E-01     1.140E-01
                                         9.310E-02     2.068E-02
                            11-  13  p
                                         2.387E+01    -7.393E-02
                                         1.492E+01     2.980E-01
                                         9.324E+00    -7.221E-01
                                         5.830E+00     8.057E-01
                                         3.159E+00     3.327E-01
                                         1.975E+00     9.532E-02
                                         1.232E+00     3.767E-01
                                         5.080E-01     2.257E-01
                                         2.094E-01     7.401E-02
                                         8.630E-02     1.121E-02
                            14-  14  s
                                         1.228E-01     1.478E-01
                            15-  17  p
                                         1.419E-01     1.241E-01
                            18-  22  d
                                         5.586E-01     5.941E-01
                            23-  23  s
                                         8.220E-02     1.094E-01
                            24-  26  p
                                         4.140E-02     2.662E-02
                            27-  31  d
                                         1.518E-01     6.076E-02
   3 H     2.682   -2.682   -2.682
   4 C     1.484   -1.484   -1.484
   5 H     2.682    2.682    2.682
   6 C     1.484    1.484    1.484
   7 H     2.682    2.682   -2.682
   8 C     1.484    1.484   -1.484
   9 H    -2.682    2.682   -2.682
  10 C    -1.484    1.484   -1.484
  11 H    -2.682    2.682    2.682
  12 C    -1.484    1.484    1.484
  13 H    -2.682   -2.682    2.682
  14 C    -1.484   -1.484    1.484
  15 H    -2.682   -2.682   -2.682
  16 C    -1.484   -1.484   -1.484
 ------------------------------------------------------------------
 Single determinant :

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

 Pseudopotentials
 ================

 Ion type 1, atomic no 1, file=h_pp.data
 Title:  DF Pseudopotential in real space for H

 Number of grid points                   :  1405
 Pseudo-charge                           :  1.0
 Local cutoff radius (au)                :  0.495002
 Non-local cutoff radius (au)            :  0.495002
 Local potential angular momentum        :  2
 Deviation from z/r at cutoff radius     :  0.2173732305E-09
 Non-local potential angular momentum    :  0
 Deviation from vlocal at cutoff radius  :  0.2174136426E-09
 Non-local potential angular momentum    :  1
 Deviation from vlocal at cutoff radius  :  0.8912115490E-10

 Ion type 2, atomic no 6, file=c_pp.data
 Title:  DF Pseudopotential in real space for C

 Number of grid points                   :  1539
 Pseudo-charge                           :  4.0
 Local cutoff radius (au)                :  1.338721
 Non-local cutoff radius (au)            :  1.303493
 Local potential angular momentum        :  2
 Deviation from z/r at cutoff radius     :  -.9093144063E-05
 Non-local potential angular momentum    :  0
 Deviation from vlocal at cutoff radius  :  0.2875805961E-05
 Non-local potential angular momentum    :  1
 Deviation from vlocal at cutoff radius  :  0.2626158519E-05

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

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1   1   1         2.68227727    -2.68227727     2.68227727
    2   6   2         1.48437988    -1.48437988     1.48437988
    3   1   1         2.68227727    -2.68227727    -2.68227727
    4   6   2         1.48437988    -1.48437988    -1.48437988
    5   1   1         2.68227727     2.68227727     2.68227727
    6   6   2         1.48437988     1.48437988     1.48437988
    7   1   1         2.68227727     2.68227727    -2.68227727
    8   6   2         1.48437988     1.48437988    -1.48437988
    9   1   1        -2.68227727     2.68227727    -2.68227727
   10   6   2        -1.48437988     1.48437988    -1.48437988
   11   1   1        -2.68227727     2.68227727     2.68227727
   12   6   2        -1.48437988     1.48437988     1.48437988
   13   1   1        -2.68227727    -2.68227727     2.68227727
   14   6   2        -1.48437988    -1.48437988     1.48437988
   15   1   1        -2.68227727    -2.68227727    -2.68227727
   16   6   2        -1.48437988    -1.48437988    -1.48437988

 Molecule appears to have inversion symmetry.

 Neighbour analysis turned off (NEIGHPRINT==0).

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

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

 Ionic repulsion energy (au)
 ===========================
 EIONION from file  : 184.265753214400
 Calculated EIONION : 184.265753214501

 Calculated and input nuclear repulsion energies agree.

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

 Title: Insert title here

 Truncation order                   :  3

 U term:
  SET 1
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Expansion order (N_u)            :  3
   Spin dependence                  :  1
   Cutoff             (optimizable) :  6.901009645765422E+00
   alpha_0,1          (optimizable) :  1.249060152172879E-03
   alpha_2,1          (optimizable) :  3.668882215984382E-05
   alpha_3,1          (optimizable) :  1.255351868721837E-06
   alpha_0,2          (optimizable) :  1.802562176736256E-03
   alpha_2,2          (optimizable) :  2.126212560347889E-04
   alpha_3,2          (optimizable) : -1.790368224300874E-05
   No. of parameters in set         :  6
   (In addition to the cutoff length.)

 Chi term:
  Number of sets                    :  2
  SET 1:
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Number of atoms in set           :  8
   The atoms are:
    1    3    5    7    9   11   13   15
   Electron-nucleus cusp not imposed in Jastrow
   Expansion order (N_chi)          :  3
   Spin dependence                  :  0
   Cutoff             (optimizable) :  8.139659791430391E+00
   beta_0,1,1         (optimizable) : -1.613046497489565E-03
   beta_2,1,1         (optimizable) :  4.468681464128001E-05
   beta_3,1,1         (optimizable) : -1.952012567670623E-05
   No. of parameters in set         :  3
   (In addition to the cutoff length.)
  SET 2:
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Number of atoms in set           :  8
   The atoms are:
    2    4    6    8   10   12   14   16
   Electron-nucleus cusp not imposed in Jastrow
   Expansion order (N_chi)          :  3
   Spin dependence                  :  0
   Cutoff             (optimizable) :  5.028629981327364E+00
   beta_0,1,2         (optimizable) : -6.226218887198227E-03
   beta_2,1,2         (optimizable) :  1.060439418482412E-03
   beta_3,1,2         (optimizable) : -6.192834730285661E-05
   No. of parameters in set         :  3
   (In addition to the cutoff length.)

 F term:
  Number of sets                    :  2
  SET 1:
   Number of atoms in set           :  8
   The atoms are:
    1    3    5    7    9   11   13   15
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  2
   Expansion order (N_f_ee)         :  2
   Spin dependence                       :  1
   Cutoff             (optimizable) :  5.323292481103708E+00
   gamma_1,1,0,1,1    (optimizable) :  5.905437680560197E-07
   gamma_2,1,0,1,1    (optimizable) : -2.159719468073630E-07
   gamma_2,2,0,1,1    (optimizable) : -8.828670404585675E-08
   gamma_0,0,2,1,1    (optimizable) : -1.732350504716854E-06
   gamma_1,0,2,1,1    (optimizable) :  9.216588650860312E-07
   gamma_1,1,2,1,1    (optimizable) :  1.432479761055858E-06
   gamma_2,1,2,1,1    (optimizable) : -2.462852701920912E-07
   gamma_2,2,2,1,1    (optimizable) :  1.166131738466357E-07
   gamma_1,1,0,2,1    (optimizable) : -2.803156326374366E-06
   gamma_2,1,0,2,1    (optimizable) : -4.964219083987699E-06
   gamma_2,2,0,2,1    (optimizable) :  1.066160220378641E-06
   gamma_0,0,2,2,1    (optimizable) : -9.655090322287822E-07
   gamma_1,0,2,2,1    (optimizable) :  1.850910261374084E-06
   gamma_1,1,2,2,1    (optimizable) : -5.483863313844029E-07
   gamma_2,1,2,2,1    (optimizable) : -2.845796293484748E-08
   gamma_2,2,2,2,1    (optimizable) :  4.913724836587184E-08
   No. of parameters in set         :  16
   (In addition to the cutoff length.)
  SET 2:
   Number of atoms in set           :  8
   The atoms are:
    2    4    6    8   10   12   14   16
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  2
   Expansion order (N_f_ee)         :  2
   Spin dependence                       :  1
   Cutoff             (optimizable) :  2.718849801842003E+00
   gamma_1,1,0,1,2    (optimizable) : -1.535968291975104E-04
   gamma_2,1,0,1,2    (optimizable) :  2.779872772459375E-05
   gamma_2,2,0,1,2    (optimizable) :  4.484448369900671E-05
   gamma_0,0,2,1,2    (optimizable) : -8.691434316405696E-06
   gamma_1,0,2,1,2    (optimizable) :  1.970531362301409E-05
   gamma_1,1,2,1,2    (optimizable) :  4.307813272326096E-05
   gamma_2,1,2,1,2    (optimizable) : -1.405345749066468E-05
   gamma_2,2,2,1,2    (optimizable) :  2.623564951534976E-05
   gamma_1,1,0,2,2    (optimizable) : -9.593163270517192E-06
   gamma_2,1,0,2,2    (optimizable) :  4.030802631426751E-04
   gamma_2,2,0,2,2    (optimizable) : -2.595198941179723E-04
   gamma_0,0,2,2,2    (optimizable) : -7.776029889991582E-05
   gamma_1,0,2,2,2    (optimizable) : -5.510766662394224E-05
   gamma_1,1,2,2,2    (optimizable) :  5.856819603074467E-04
   gamma_2,1,2,2,2    (optimizable) : -1.584247399522280E-04
   gamma_2,2,2,2,2    (optimizable) :  1.237174533363145E-04
   No. of parameters in set         :  16
   (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.

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

 Ion type            :  2
 Non-local grid no.  :  4
 Lexact              :  5
 Number of points    :  12

 Forces
 ======
 Atoms in system are in a three-dimensional arrangement.
 Forces will be evaluated along the x, y and z axes.


 Setup complete.

 Time taken in setup    : : :        0.1500

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


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

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Ion,    # up-spin, # down-spin
 1            1          0
 2            2          2
 3            1          0
 4            2          2
 5            1          0
 6            2          2
 7            1          0
 8            2          2
 9            1          0
 10           1          3
 11           1          0
 12           1          3
 13           1          0
 14           1          3
 15           1          0
 16           1          3
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (5000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  3.7019E-01
 Done. [total CPU time: 3s]

 Finding optimal inner loop length (500 additional moves).
  Optimized vmc_decorr_period: 3
 Done. [total CPU time: 6s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  53.9422
 Acceptance ratio <levels 1-2>     (%)  =  50.0389
 Diffusion constant           (Bohr^2)  = 2.1301E-01
 Correlation time              (steps)  = 1.4466E+00 +- 6.1379E-02
 Efficiency               (au^-2 s^-1)  = 6.0765E+00
 No. of VMC steps per process           = 5000

  Block average energies (au)

  Total energy                       (au) =         -49.831342445719
  Standard error                        +/-           0.009066211286

  Kinetic energy KEI (used in Total) (au) =          38.711084853282
  Standard error                        +/-           0.080858886565

  Kinetic energy TI                  (au) =          38.109692237177
  Standard error                        +/-           0.186412285301

  Kinetic energy FISQ                (au) =          37.508299621072
  Standard error                        +/-           0.361674106837

  Potential energy                   (au) =        -272.808180513502
  Standard error                        +/-           0.082012461624

  e-e interaction                    (au) =         204.788963470169
  Standard error                        +/-           0.070006284195

  e-i interaction (local)            (au) =        -480.306573399116
  Standard error                        +/-           0.116784735293

  e-i interaction (non-local)        (au) =           2.709429415445
  Standard error                        +/-           0.050241612264

  Constant energy contributions      (au) =         184.265753214501

  Variance of local energy           (au) =           0.835032270188
  Standard error                        +/-           0.019542343806

  Maximum distance from origin       (au) =          10.959041461696


 Time taken in block    : : :     1362.3601


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

 Acceptance ratio <level 1>        (%)  =  53.9602
 Acceptance ratio <levels 1-2>     (%)  =  50.1038
 Diffusion constant           (Bohr^2)  = 2.1381E-01
 Correlation time              (steps)  = 1.4141E+00 +- 6.0007E-02
 Efficiency               (au^-2 s^-1)  = 5.0898E+00
 No. of VMC steps per process           = 5000

  Block average energies (au)

  Total energy                       (au) =         -49.811687387852
  Standard error                        +/-           0.009462275265

  Kinetic energy KEI (used in Total) (au) =          38.549488058293
  Standard error                        +/-           0.084386798178

  Kinetic energy TI                  (au) =          41.882189581934
  Standard error                        +/-           3.324824272137

  Kinetic energy FISQ                (au) =          45.214891105575
  Standard error                        +/-           6.658719460831

  Potential energy                   (au) =        -272.626928660646
  Standard error                        +/-           0.085879196962

  e-e interaction                    (au) =         205.217548366435
  Standard error                        +/-           0.071808985028

  e-i interaction (local)            (au) =        -480.522978244589
  Standard error                        +/-           0.117883898021

  e-i interaction (non-local)        (au) =           2.678501217508
  Standard error                        +/-           0.054146208283

  Constant energy contributions      (au) =         184.265753214501

  Variance of local energy           (au) =           0.892037846507
  Standard error                        +/-           0.033836639283

  Maximum distance from origin       (au) =           9.735280466065


 Time taken in block    : : :     1557.5200


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

 Acceptance ratio <level 1>        (%)  =  54.0050
 Acceptance ratio <levels 1-2>     (%)  =  50.1024
 Diffusion constant           (Bohr^2)  = 2.1400E-01
 Correlation time              (steps)  = 1.2757E+00 +- 5.4351E-02
 Efficiency               (au^-2 s^-1)  = 4.8190E+00
 No. of VMC steps per process           = 5000

  Block average energies (au)

  Total energy                       (au) =         -49.825536968418
  Standard error                        +/-           0.010925078115

  Kinetic energy KEI (used in Total) (au) =          38.629594225997
  Standard error                        +/-           0.082755726067

  Kinetic energy TI                  (au) =          38.677308090313
  Standard error                        +/-           0.404592741080

  Kinetic energy FISQ                (au) =          38.725021954629
  Standard error                        +/-           0.796619502999

  Potential energy                   (au) =        -272.720884408917
  Standard error                        +/-           0.084221212706

  e-e interaction                    (au) =         205.043346278634
  Standard error                        +/-           0.072536476204

  e-i interaction (local)            (au) =        -480.497225326621
  Standard error                        +/-           0.118427159777

  e-i interaction (non-local)        (au) =           2.732994639071
  Standard error                        +/-           0.054288886721

  Constant energy contributions      (au) =         184.265753214501

  Variance of local energy           (au) =           1.201724864316
  Standard error                        +/-           0.288345825928

  Maximum distance from origin       (au) =           9.662632930670


 Time taken in block    : : :     1353.6001


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

 Acceptance ratio <level 1>        (%)  =  53.9781
 Acceptance ratio <levels 1-2>     (%)  =  50.1046
 Diffusion constant           (Bohr^2)  = 2.1313E-01
 Correlation time              (steps)  = 1.3780E+00 +- 5.8475E-02
 Efficiency               (au^-2 s^-1)  = 6.0097E+00
 No. of VMC steps per process           = 5000

  Block average energies (au)

  Total energy                       (au) =         -49.819392454236
  Standard error                        +/-           0.009623138546

  Kinetic energy KEI (used in Total) (au) =          38.716641221022
  Standard error                        +/-           0.080565432298

  Kinetic energy TI                  (au) =          38.259317765722
  Standard error                        +/-           0.210934749608

  Kinetic energy FISQ                (au) =          37.801994310423
  Standard error                        +/-           0.404599674660

  Potential energy                   (au) =        -272.801786889760
  Standard error                        +/-           0.081875994357

  e-e interaction                    (au) =         204.990889236949
  Standard error                        +/-           0.070789655174

  e-i interaction (local)            (au) =        -480.450605429976
  Standard error                        +/-           0.115954955308

  e-i interaction (non-local)        (au) =           2.657929303267
  Standard error                        +/-           0.051297542880

  Constant energy contributions      (au) =         184.265753214501

  Variance of local energy           (au) =           0.897069187777
  Standard error                        +/-           0.031132314471

  Maximum distance from origin       (au) =          10.628925089464


 Time taken in block    : : :     1346.0601


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

 Acceptance ratio <level 1>        (%)  =  54.0112
 Acceptance ratio <levels 1-2>     (%)  =  50.1211
 Diffusion constant           (Bohr^2)  = 2.1324E-01
 Correlation time              (steps)  = 1.4708E+00 +- 6.5893E-02
 Efficiency               (au^-2 s^-1)  = 5.8918E+00
 No. of VMC steps per process           = 5000

  Block average energies (au)

  Total energy                       (au) =         -49.804807395968
  Standard error                        +/-           0.009226599447

  Kinetic energy KEI (used in Total) (au) =          38.601563506786
  Standard error                        +/-           0.084770651265

  Kinetic energy TI                  (au) =          38.050659049485
  Standard error                        +/-           0.216231041932

  Kinetic energy FISQ                (au) =          37.499754592184
  Standard error                        +/-           0.402784167977

  Potential energy                   (au) =        -272.672124117255
  Standard error                        +/-           0.086232572505

  e-e interaction                    (au) =         205.240491507343
  Standard error                        +/-           0.073289558813

  e-i interaction (local)            (au) =        -480.617174180198
  Standard error                        +/-           0.121973993490

  e-i interaction (non-local)        (au) =           2.704558555599
  Standard error                        +/-           0.056611134456

  Constant energy contributions      (au) =         184.265753214501

  Variance of local energy           (au) =           0.844216694592
  Standard error                        +/-           0.033978705075

  Maximum distance from origin       (au) =           9.276933489978


 Time taken in block    : : :     1366.8999


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

 Acceptance ratio <level 1>        (%)  =  53.9838
 Acceptance ratio <levels 1-2>     (%)  =  50.1077
 Diffusion constant           (Bohr^2)  = 2.1344E-01
 Correlation time              (steps)  = 1.2789E+00 +- 5.4260E-02
 Efficiency               (au^-2 s^-1)  = 5.3571E+00
 No. of VMC steps per process           = 5000

  Block average energies (au)

  Total energy                       (au) =         -49.820995393565
  Standard error                        +/-           0.010144763887

  Kinetic energy KEI (used in Total) (au) =          38.457599402768
  Standard error                        +/-           0.081822648901

  Kinetic energy TI                  (au) =          39.681377550938
  Standard error                        +/-           1.271898459474

  Kinetic energy FISQ                (au) =          40.905155699108
  Standard error                        +/-           2.542033785990

  Potential energy                   (au) =        -272.544348010833
  Standard error                        +/-           0.083564205320

  e-e interaction                    (au) =         204.972496949328
  Standard error                        +/-           0.070836402206

  e-i interaction (local)            (au) =        -480.276154610970
  Standard error                        +/-           0.117408798871

  e-i interaction (non-local)        (au) =           2.759309650808
  Standard error                        +/-           0.052088046931

  Constant energy contributions      (au) =         184.265753214501

  Variance of local energy           (au) =           1.012609558872
  Standard error                        +/-           0.093749109433

  Maximum distance from origin       (au) =          10.893487444754


 Time taken in block    : : :     1441.4302


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

 Acceptance ratio <level 1>        (%)  =  53.9477
 Acceptance ratio <levels 1-2>     (%)  =  50.0736
 Diffusion constant           (Bohr^2)  = 2.1255E-01
 Correlation time              (steps)  = 1.4015E+00 +- 5.9609E-02
 Efficiency               (au^-2 s^-1)  = 5.7311E+00
 No. of VMC steps per process           = 5000

  Block average energies (au)

  Total energy                       (au) =         -49.785355257855
  Standard error                        +/-           0.009411091433

  Kinetic energy KEI (used in Total) (au) =          38.501745616376
  Standard error                        +/-           0.081145675217

  Kinetic energy TI                  (au) =          38.106090080687
  Standard error                        +/-           0.252781063286

  Kinetic energy FISQ                (au) =          37.710434544998
  Standard error                        +/-           0.498114348162

  Potential energy                   (au) =        -272.552854088731
  Standard error                        +/-           0.082507673122

  e-e interaction                    (au) =         205.119409346529
  Standard error                        +/-           0.073025063719

  e-i interaction (local)            (au) =        -480.533143569720
  Standard error                        +/-           0.122032109123

  e-i interaction (non-local)        (au) =           2.860880134459
  Standard error                        +/-           0.050296256110

  Constant energy contributions      (au) =         184.265753214501

  Variance of local energy           (au) =           0.875803539565
  Standard error                        +/-           0.034799044125

  Maximum distance from origin       (au) =          10.524722221722


 Time taken in block    : : :     1421.5498


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

 Acceptance ratio <level 1>        (%)  =  53.9462
 Acceptance ratio <levels 1-2>     (%)  =  50.0711
 Diffusion constant           (Bohr^2)  = 2.1360E-01
 Correlation time              (steps)  = 1.4820E+00 +- 6.2873E-02
 Efficiency               (au^-2 s^-1)  = 4.6253E+00
 No. of VMC steps per process           = 5000

  Block average energies (au)

  Total energy                       (au) =         -49.808798818899
  Standard error                        +/-           0.009327825025

  Kinetic energy KEI (used in Total) (au) =          38.443584901296
  Standard error                        +/-           0.081849067797

  Kinetic energy TI                  (au) =          38.362889479376
  Standard error                        +/-           0.212520775610

  Kinetic energy FISQ                (au) =          38.282194057455
  Standard error                        +/-           0.419090323081

  Potential energy                   (au) =        -272.518136934697
  Standard error                        +/-           0.083097861687

  e-e interaction                    (au) =         204.792325763899
  Standard error                        +/-           0.074037404523

  e-i interaction (local)            (au) =        -480.109420091382
  Standard error                        +/-           0.121203217130

  e-i interaction (non-local)        (au) =           2.798957392787
  Standard error                        +/-           0.051420691242

  Constant energy contributions      (au) =         184.265753214501

  Variance of local energy           (au) =           0.863474462545
  Standard error                        +/-           0.024123291955

  Maximum distance from origin       (au) =          10.448462001521


 Time taken in block    : : :     1689.5107


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

 Acceptance ratio <level 1>        (%)  =  53.9907
 Acceptance ratio <levels 1-2>     (%)  =  50.1287
 Diffusion constant           (Bohr^2)  = 2.1334E-01
 Correlation time              (steps)  = 1.3308E+00 +- 5.6459E-02
 Efficiency               (au^-2 s^-1)  = 5.7730E+00
 No. of VMC steps per process           = 5000

  Block average energies (au)

  Total energy                       (au) =         -49.813478631798
  Standard error                        +/-           0.009415826816

  Kinetic energy KEI (used in Total) (au) =          38.338418309736
  Standard error                        +/-           0.082765809859

  Kinetic energy TI                  (au) =          38.518582304795
  Standard error                        +/-           0.555001189176

  Kinetic energy FISQ                (au) =          38.698746299855
  Standard error                        +/-           1.102186612117

  Potential energy                   (au) =        -272.417650156035
  Standard error                        +/-           0.083867279964

  e-e interaction                    (au) =         204.886639622630
  Standard error                        +/-           0.074616553985

  e-i interaction (local)            (au) =        -480.039844728244
  Standard error                        +/-           0.119718273161

  e-i interaction (non-local)        (au) =           2.735554949578
  Standard error                        +/-           0.051988649310

  Constant energy contributions      (au) =         184.265753214501

  Variance of local energy           (au) =           0.873777967105
  Standard error                        +/-           0.021134015086

  Maximum distance from origin       (au) =          10.547244045725


 Time taken in block    : : :     1489.6797


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

 Acceptance ratio <level 1>        (%)  =  53.9165
 Acceptance ratio <levels 1-2>     (%)  =  50.0223
 Diffusion constant           (Bohr^2)  = 2.1256E-01
 Correlation time              (steps)  = 1.4016E+00 +- 5.9526E-02
 Efficiency               (au^-2 s^-1)  = 5.4407E+00
 No. of VMC steps per process           = 5000

  Block average energies (au)

  Total energy                       (au) =         -49.811263491880
  Standard error                        +/-           0.009059107148

  Kinetic energy KEI (used in Total) (au) =          38.732473687483
  Standard error                        +/-           0.080283455563

  Kinetic energy TI                  (au) =          38.182487800019
  Standard error                        +/-           0.213470627750

  Kinetic energy FISQ                (au) =          37.632501912555
  Standard error                        +/-           0.417742219193

  Potential energy                   (au) =        -272.809490393865
  Standard error                        +/-           0.081540264432

  e-e interaction                    (au) =         205.114760687423
  Standard error                        +/-           0.069768466653

  e-i interaction (local)            (au) =        -480.633860436132
  Standard error                        +/-           0.115599305490

  e-i interaction (non-local)        (au) =           2.709609354845
  Standard error                        +/-           0.049195250165

  Constant energy contributions      (au) =         184.265753214501

  Variance of local energy           (au) =           0.829512812134
  Standard error                        +/-           0.020908174416

  Maximum distance from origin       (au) =           9.781666116972


 Time taken in block    : : :     1580.9092

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -49.813265824619 +/- 0.003030023204      No correction
 -49.813265824619 +/- 0.003569774910      Correlation time method
 -49.813265824619 +/- 0.003594281645      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.912525920360 +- 0.036075539660

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


 Total CASINO CPU time  : : :    14619.2197
 Total CASINO real time : : :    14632.7197


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2015/08/11 16:48:24.742

Job finished: Вт. авг. 11 16:48:24 NOVT 2015
