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 10:32:45 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 10:32:47.040

 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)                :  10000
 VMC_NCONFIG_WRITE (num configs to write) :  1
 VMC_NBLOCK (num VMC blocks)              :  10
 VMC_EQUIL_NSTEP (num equil steps)        :  500
 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    : : :        0.1400

 ====================================
 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 (500 moves).
  Performing timestep optimization.
  Optimized DTVMC:  3.5681E-01
 Done. [total CPU time: 0s]

 Finding optimal inner loop length (200 additional moves).
  Optimized vmc_decorr_period: 4
 Done. [total CPU time: 3s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  54.8006
 Acceptance ratio <levels 1-2>     (%)  =  50.8838
 Diffusion constant           (Bohr^2)  = 2.0949E-01
 Correlation time              (steps)  = 1.3746E+00 +- 1.8434E-01
 Efficiency               (au^-2 s^-1)  = 5.5750E+00
 No. of VMC steps per process           = 500

  Block average energies (au)

  Total energy                       (au) =         -49.790326246405
  Standard error                        +/-           0.030028916353

  Kinetic energy KEI (used in Total) (au) =          38.986082295148
  Standard error                        +/-           0.256275250517

  Kinetic energy TI                  (au) =          37.619302934791
  Standard error                        +/-           0.428017184830

  Kinetic energy FISQ                (au) =          36.252523574435
  Standard error                        +/-           0.806321543105

  Potential energy                   (au) =        -273.042161756054
  Standard error                        +/-           0.260118375506

  e-e interaction                    (au) =         205.595582033056
  Standard error                        +/-           0.226232021296

  e-i interaction (local)            (au) =        -481.099397004794
  Standard error                        +/-           0.366900038967

  e-i interaction (non-local)        (au) =           2.461653215685
  Standard error                        +/-           0.148570108237

  Constant energy contributions      (au) =         184.265753214501

  Variance of local energy           (au) =           0.932735857793
  Standard error                        +/-           0.062906781163

  Maximum distance from origin       (au) =           8.418309226375


 Time taken in block    : : :      139.9000


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

 Acceptance ratio <level 1>        (%)  =  54.8481
 Acceptance ratio <levels 1-2>     (%)  =  50.9188
 Diffusion constant           (Bohr^2)  = 2.1143E-01
 Correlation time              (steps)  = 1.2483E+00 +- 1.5966E-01
 Efficiency               (au^-2 s^-1)  = 6.3364E+00
 No. of VMC steps per process           = 500

  Block average energies (au)

  Total energy                       (au) =         -49.872390494374
  Standard error                        +/-           0.030207398646

  Kinetic energy KEI (used in Total) (au) =          38.655119555593
  Standard error                        +/-           0.242789909397

  Kinetic energy TI                  (au) =          39.212372038982
  Standard error                        +/-           0.663714343260

  Kinetic energy FISQ                (au) =          39.769624522370
  Standard error                        +/-           1.321234318228

  Potential energy                   (au) =        -272.793263264467
  Standard error                        +/-           0.247300907702

  e-e interaction                    (au) =         205.537479771154
  Standard error                        +/-           0.224500846883

  e-i interaction (local)            (au) =        -481.059354929805
  Standard error                        +/-           0.356976596776

  e-i interaction (non-local)        (au) =           2.728611894183
  Standard error                        +/-           0.156480860761

  Constant energy contributions      (au) =         184.265753214501

  Variance of local energy           (au) =           0.906575450963
  Standard error                        +/-           0.064362447354

  Maximum distance from origin       (au) =           8.738447423805


 Time taken in block    : : :      139.4600


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

 Acceptance ratio <level 1>        (%)  =  54.5787
 Acceptance ratio <levels 1-2>     (%)  =  50.6769
 Diffusion constant           (Bohr^2)  = 2.0747E-01
 Correlation time              (steps)  = 1.2853E+00 +- 1.7269E-01
 Efficiency               (au^-2 s^-1)  = 5.6490E+00
 No. of VMC steps per process           = 500

  Block average energies (au)

  Total energy                       (au) =         -49.834991306346
  Standard error                        +/-           0.030940368708

  Kinetic energy KEI (used in Total) (au) =          39.103642936124
  Standard error                        +/-           0.303579572554

  Kinetic energy TI                  (au) =          38.871816325168
  Standard error                        +/-           0.742293557525

  Kinetic energy FISQ                (au) =          38.639989714212
  Standard error                        +/-           1.312603029028

  Potential energy                   (au) =        -273.204387456971
  Standard error                        +/-           0.305613090977

  e-e interaction                    (au) =         205.775255378284
  Standard error                        +/-           0.232949292524

  e-i interaction (local)            (au) =        -481.558492558561
  Standard error                        +/-           0.362506752815

  e-i interaction (non-local)        (au) =           2.578849723305
  Standard error                        +/-           0.217297515525

  Constant energy contributions      (au) =         184.265753214501

  Variance of local energy           (au) =           0.958147150043
  Standard error                        +/-           0.112865449665

  Maximum distance from origin       (au) =           9.495817473857


 Time taken in block    : : :      143.7500


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

 Acceptance ratio <level 1>        (%)  =  54.6338
 Acceptance ratio <levels 1-2>     (%)  =  50.7519
 Diffusion constant           (Bohr^2)  = 2.1034E-01
 Correlation time              (steps)  = 1.1023E+00 +- 1.3987E-01
 Efficiency               (au^-2 s^-1)  = 6.3511E+00
 No. of VMC steps per process           = 500

  Block average energies (au)

  Total energy                       (au) =         -49.800549434002
  Standard error                        +/-           0.031182527170

  Kinetic energy KEI (used in Total) (au) =          38.506387328566
  Standard error                        +/-           0.247470783665

  Kinetic energy TI                  (au) =          38.457753000239
  Standard error                        +/-           0.704665369070

  Kinetic energy FISQ                (au) =          38.409118671912
  Standard error                        +/-           1.392281745232

  Potential energy                   (au) =        -272.572689977068
  Standard error                        +/-           0.249705748395

  e-e interaction                    (au) =         205.205353345448
  Standard error                        +/-           0.225755439442

  e-i interaction (local)            (au) =        -480.600682478918
  Standard error                        +/-           0.359519998623

  e-i interaction (non-local)        (au) =           2.822639156401
  Standard error                        +/-           0.145244910857

  Constant energy contributions      (au) =         184.265753214501

  Variance of local energy           (au) =           1.002650002137
  Standard error                        +/-           0.176241231273

  Maximum distance from origin       (au) =          10.211666664099


 Time taken in block    : : :      142.4600


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

 Acceptance ratio <level 1>        (%)  =  54.6538
 Acceptance ratio <levels 1-2>     (%)  =  50.6975
 Diffusion constant           (Bohr^2)  = 2.0786E-01
 Correlation time              (steps)  = 1.0769E+00 +- 1.2736E-01
 Efficiency               (au^-2 s^-1)  = 6.0445E+00
 No. of VMC steps per process           = 500

  Block average energies (au)

  Total energy                       (au) =         -49.818580627077
  Standard error                        +/-           0.032025391154

  Kinetic energy KEI (used in Total) (au) =          39.517237044817
  Standard error                        +/-           0.273449893066

  Kinetic energy TI                  (au) =          39.648994684947
  Standard error                        +/-           0.689233325005

  Kinetic energy FISQ                (au) =          39.780752325076
  Standard error                        +/-           1.308489945557

  Potential energy                   (au) =        -273.601570886396
  Standard error                        +/-           0.277359309041

  e-e interaction                    (au) =         205.645421261330
  Standard error                        +/-           0.234070831548

  e-i interaction (local)            (au) =        -481.919838281345
  Standard error                        +/-           0.394708529528

  e-i interaction (non-local)        (au) =           2.672846133619
  Standard error                        +/-           0.162386529408

  Constant energy contributions      (au) =         184.265753214501

  Variance of local energy           (au) =           0.981528087297
  Standard error                        +/-           0.111532919702

  Maximum distance from origin       (au) =           8.370951581707


 Time taken in block    : : :      156.5100


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

 Acceptance ratio <level 1>        (%)  =  54.6663
 Acceptance ratio <levels 1-2>     (%)  =  50.8419
 Diffusion constant           (Bohr^2)  = 2.1085E-01
 Correlation time              (steps)  = 1.2541E+00 +- 1.6284E-01
 Efficiency               (au^-2 s^-1)  = 6.7717E+00
 No. of VMC steps per process           = 500

  Block average energies (au)

  Total energy                       (au) =         -49.747013465405
  Standard error                        +/-           0.027361562244

  Kinetic energy KEI (used in Total) (au) =          38.839692537179
  Standard error                        +/-           0.247970107822

  Kinetic energy TI                  (au) =          37.059311178929
  Standard error                        +/-           0.361501762990

  Kinetic energy FISQ                (au) =          35.278929820679
  Standard error                        +/-           0.655284820375

  Potential energy                   (au) =        -272.852459217085
  Standard error                        +/-           0.251133942432

  e-e interaction                    (au) =         204.855115933115
  Standard error                        +/-           0.213158787821

  e-i interaction (local)            (au) =        -480.319830421194
  Standard error                        +/-           0.371385826559

  e-i interaction (non-local)        (au) =           2.612255270995
  Standard error                        +/-           0.144031665026

  Constant energy contributions      (au) =         184.265753214501

  Variance of local energy           (au) =           0.825104104480
  Standard error                        +/-           0.054526733741

  Maximum distance from origin       (au) =           8.279854618107


 Time taken in block    : : :      142.7100


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

 Acceptance ratio <level 1>        (%)  =  54.6700
 Acceptance ratio <levels 1-2>     (%)  =  50.7650
 Diffusion constant           (Bohr^2)  = 2.0897E-01
 Correlation time              (steps)  = 1.4806E+00 +- 2.1159E-01
 Efficiency               (au^-2 s^-1)  = 6.0797E+00
 No. of VMC steps per process           = 500

  Block average energies (au)

  Total energy                       (au) =         -49.788923545171
  Standard error                        +/-           0.028106816994

  Kinetic energy KEI (used in Total) (au) =          38.945717399035
  Standard error                        +/-           0.253919543422

  Kinetic energy TI                  (au) =          37.594224768023
  Standard error                        +/-           0.567480490944

  Kinetic energy FISQ                (au) =          36.242732137011
  Standard error                        +/-           1.114359034645

  Potential energy                   (au) =        -273.000394158708
  Standard error                        +/-           0.259094885400

  e-e interaction                    (au) =         205.354740987242
  Standard error                        +/-           0.241603802458

  e-i interaction (local)            (au) =        -480.963207968117
  Standard error                        +/-           0.379866158886

  e-i interaction (non-local)        (au) =           2.608072822167
  Standard error                        +/-           0.155154673449

  Constant energy contributions      (au) =         184.265753214501

  Variance of local energy           (au) =           0.774619721237
  Standard error                        +/-           0.056448193786

  Maximum distance from origin       (au) =           9.626548757132


 Time taken in block    : : :      143.4100


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

 Acceptance ratio <level 1>        (%)  =  54.4794
 Acceptance ratio <levels 1-2>     (%)  =  50.5650
 Diffusion constant           (Bohr^2)  = 2.0855E-01
 Correlation time              (steps)  = 1.0465E+00 +- 1.3617E-01
 Efficiency               (au^-2 s^-1)  = 7.4421E+00
 No. of VMC steps per process           = 500

  Block average energies (au)

  Total energy                       (au) =         -49.816704199374
  Standard error                        +/-           0.030146255117

  Kinetic energy KEI (used in Total) (au) =          38.982120416682
  Standard error                        +/-           0.247597513198

  Kinetic energy TI                  (au) =          39.181715588126
  Standard error                        +/-           0.596839629432

  Kinetic energy FISQ                (au) =          39.381310759569
  Standard error                        +/-           1.133375605589

  Potential energy                   (au) =        -273.064577830557
  Standard error                        +/-           0.248567201837

  e-e interaction                    (au) =         205.617219799204
  Standard error                        +/-           0.245061108354

  e-i interaction (local)            (au) =        -481.388089731439
  Standard error                        +/-           0.379427286139

  e-i interaction (non-local)        (au) =           2.706292101678
  Standard error                        +/-           0.165480541723

  Constant energy contributions      (au) =         184.265753214501

  Variance of local energy           (au) =           0.903363916416
  Standard error                        +/-           0.064213195154

  Maximum distance from origin       (au) =           9.290298692697


 Time taken in block    : : :      142.1300


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

 Acceptance ratio <level 1>        (%)  =  54.5450
 Acceptance ratio <levels 1-2>     (%)  =  50.6731
 Diffusion constant           (Bohr^2)  = 2.0893E-01
 Correlation time              (steps)  = 1.0063E+00 +- 1.2061E-01
 Efficiency               (au^-2 s^-1)  = 9.1166E+00
 No. of VMC steps per process           = 500

  Block average energies (au)

  Total energy                       (au) =         -49.809376482435
  Standard error                        +/-           0.027035697408

  Kinetic energy KEI (used in Total) (au) =          38.752820891090
  Standard error                        +/-           0.270271331034

  Kinetic energy TI                  (au) =          38.168946879141
  Standard error                        +/-           0.446642757478

  Kinetic energy FISQ                (au) =          37.585072867191
  Standard error                        +/-           0.849776648701

  Potential energy                   (au) =        -272.827950588026
  Standard error                        +/-           0.273776618217

  e-e interaction                    (au) =         204.916005503769
  Standard error                        +/-           0.229697926453

  e-i interaction (local)            (au) =        -480.697291179298
  Standard error                        +/-           0.384553131917

  e-i interaction (non-local)        (au) =           2.953335087503
  Standard error                        +/-           0.170496042510

  Constant energy contributions      (au) =         184.265753214501

  Variance of local energy           (au) =           0.763739657289
  Standard error                        +/-           0.044251248973

  Maximum distance from origin       (au) =           9.067009097303


 Time taken in block    : : :      142.7200


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

 Acceptance ratio <level 1>        (%)  =  54.5513
 Acceptance ratio <levels 1-2>     (%)  =  50.7250
 Diffusion constant           (Bohr^2)  = 2.0789E-01
 Correlation time              (steps)  = 1.1102E+00 +- 1.3136E-01
 Efficiency               (au^-2 s^-1)  = 6.2165E+00
 No. of VMC steps per process           = 500

  Block average energies (au)

  Total energy                       (au) =         -49.807625494529
  Standard error                        +/-           0.032497984985

  Kinetic energy KEI (used in Total) (au) =          38.624495391293
  Standard error                        +/-           0.280141259655

  Kinetic energy TI                  (au) =          39.562212063615
  Standard error                        +/-           1.173526048288

  Kinetic energy FISQ                (au) =          40.499928735936
  Standard error                        +/-           2.245242056677

  Potential energy                   (au) =        -272.697874100323
  Standard error                        +/-           0.288276900060

  e-e interaction                    (au) =         204.088872700383
  Standard error                        +/-           0.235891528134

  e-i interaction (local)            (au) =        -479.375202068538
  Standard error                        +/-           0.384574926566

  e-i interaction (non-local)        (au) =           2.588455267831
  Standard error                        +/-           0.200868995189

  Constant energy contributions      (au) =         184.265753214501

  Variance of local energy           (au) =           1.024106754616
  Standard error                        +/-           0.164095950612

  Maximum distance from origin       (au) =           9.015141496908


 Time taken in block    : : :      141.4900

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -49.808648129512 +/- 0.009489681582      No correction
 -49.808648129512 +/- 0.010389008989      Correlation time method
 -49.808648129512 +/- 0.010717605146      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.907257070227 +- 0.029147795459

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


 Total CASINO CPU time  : : :     1437.6000
 Total CASINO real time : : :     1439.2001


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2015/08/11 10:56:46.239

Job finished: Вт. авг. 11 10:56:46 NOVT 2015
