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                     The Cambridge Quantum Monte Carlo Code
               CASINO v2.13.415 [Mike Towler] (22 September 2014)

      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 2015/02/18 14:25:13.567

 Running in parallel using 120 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  4
 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)      :  120
 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)                :  40000
 VMC_NCONFIG_WRITE (num configs to write) :  0
 VMC_NBLOCK (num VMC blocks)              :  1
 VMC_EQUIL_NSTEP (num equil steps)        :  2000
 VMC_DECORR_PERIOD (length of inner loop) :  3
 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 node 0            :  314159265

 Initialized from default internal seed.

 Reading correlation.data
 ========================
 A Jastrow factor is present in correlation.data.
 No header is present in correlation.data.
 No version number supplied.

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

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

 Title :  This line is comment

 Generating code                           :  Gaussian 09
 Method                                    :  RHSEH1PBE
 DFT functional                            :  none
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  Yes

 Total number of electrons                 :  6

 Basis set information

 Number of atoms                           :  1
 Number of shells                          :  11
 Number of basis fns                       :  27
 Number of primitives                      :  43
 Highest ang momentum                      :  3

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 S     0.000    0.000    0.000
                             1-   1  s
                                         1.108E+05     1.070E+00
                                         1.661E+04     2.000E+00
                                         3.781E+03     3.419E+00
                                         1.071E+03     5.370E+00
                                         3.498E+02     7.403E+00
                                         1.263E+02     8.137E+00
                                         4.926E+01     5.573E+00
                                         2.016E+01     1.561E+00
                                         5.720E+00     5.328E-02
                             2-   2  s
                                         3.781E+03    -1.960E-02
                                         1.071E+03    -2.482E-02
                                         3.498E+02    -1.976E-01
                                         1.263E+02    -4.195E-01
                                         4.926E+01    -1.077E+00
                                         2.016E+01    -3.954E-01
                                         5.720E+00     1.330E+00
                                         2.182E+00     7.670E-01
                             3-   3  s
                                         3.781E+03    -2.426E-03
                                         1.071E+03     3.507E-03
                                         1.263E+02     3.840E-02
                                         4.926E+01     5.501E-02
                                         2.016E+01     7.265E-02
                                         5.720E+00    -2.997E-01
                                         2.182E+00    -5.291E-01
                                         4.327E-01     4.635E-01
                             4-   4  s
                                         1.570E-01     1.778E-01
                             5-   5  s
                                         5.070E-02     7.615E-02
                             6-   8  p
                                         3.997E+02     1.144E+01
                                         9.419E+01     1.434E+01
                                         2.975E+01     1.434E+01
                                         1.077E+01     9.880E+00
                                         4.119E+00     3.859E+00
                                         1.625E+00     5.378E-01
                             9-  11  p
                                         9.419E+01     1.502E-01
                                         2.975E+01    -2.624E-01
                                         1.077E+01    -6.955E-02
                                         4.119E+00    -3.935E-01
                                         1.625E+00     3.587E-01
                                         4.726E-01     5.158E-01
                            12-  14  p
                                         1.407E-01     1.228E-01
                            15-  17  p
                                         3.990E-02     2.542E-02
                            18-  22  d
                                         4.790E-01     3.931E-01
                            23-  27  d
                                         1.520E-01     5.274E-02
 ------------------------------------------------------------------
 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 16, file=s_pp.data
 Title:  Pseudopotential Title goes here

 Number of grid points                   :  1581
 Pseudo-charge                           :  6.0
 Local cutoff radius (au)                :  4.033306
 Non-local cutoff radius (au)            :  2.914174
 Local potential angular momentum        :  2
 Deviation from z/r at cutoff radius     :  0.8405484881E-05
 Non-local potential angular momentum    :  0
 Deviation from vlocal at cutoff radius  :  0.9278285437E-05
 Non-local potential angular momentum    :  1
 Deviation from vlocal at cutoff radius  :  0.6758498833E-05

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

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1  16   1         0.00000000     0.00000000     0.00000000


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

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

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

 Title: Pseudo sulphur atom (Gaussian basis)

 Truncation order                   :  2
 Local energy is discontinuous at cutoffs.

 U term:
  SET 1
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Expansion order (N_u)            :  8
   Spin dependence                  :  2
   Cutoff                   (fixed) :  3.388371124223260E+00
   alpha_0,1          (optimizable) : -3.328815342491100E-02
   alpha_2,1          (optimizable) : -5.226329376130630E-03
   alpha_3,1          (optimizable) :  2.415047944584360E-02
   alpha_4,1          (optimizable) : -3.435623386512810E-02
   alpha_5,1          (optimizable) :  2.326086872025550E-02
   alpha_6,1          (optimizable) : -8.456699560190890E-03
   alpha_7,1          (optimizable) :  1.598389946343310E-03
   alpha_8,1          (optimizable) : -1.234243948517170E-04
   alpha_0,2          (optimizable) : -5.697849805903580E-02
   alpha_2,2          (optimizable) : -2.407647699577490E-04
   alpha_3,2          (optimizable) : -4.962210228355780E-04
   alpha_4,2          (optimizable) :  3.164003257836770E-05
   alpha_5,2          (optimizable) : -1.365063228172360E-03
   alpha_6,2          (optimizable) :  1.103506322586030E-03
   alpha_7,2          (optimizable) : -3.080376783246490E-04
   alpha_8,2          (optimizable) :  2.948355154748180E-05
   alpha_0,3          (optimizable) : -3.215070634709790E-02
   alpha_2,3          (optimizable) : -1.023554768355340E-02
   alpha_3,3          (optimizable) :  4.519002695745650E-02
   alpha_4,3          (optimizable) : -6.887683430536780E-02
   alpha_5,3          (optimizable) :  5.148712170540520E-02
   alpha_6,3          (optimizable) : -2.077428820701940E-02
   alpha_7,3          (optimizable) :  4.346777332521050E-03
   alpha_8,3          (optimizable) : -3.701007079614120E-04
   No. of parameters in set         :  24
   (In addition to the cutoff length.)

 Chi term:
  Number of sets                    :  1
  SET 1:
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Number of atoms in set           :  1
   The atoms are:
    1
   Electron-nucleus cusp not imposed in Jastrow
   Expansion order (N_chi)          :  6
   Spin dependence                  :  1
   Cutoff                   (fixed) :  2.943069468324670E+00
   beta_0,1,1         (optimizable) :  4.878923953972260E-02
   beta_2,1,1         (optimizable) : -3.718576487295690E-02
   beta_3,1,1         (optimizable) :  7.288959200104590E-02
   beta_4,1,1         (optimizable) : -3.328157935315100E-02
   beta_5,1,1         (optimizable) :  4.646903484122260E-03
   beta_6,1,1         (optimizable) : -1.398550035908220E-04
   beta_0,2,1         (optimizable) :  4.922510792022430E-02
   beta_2,2,1         (optimizable) : -4.261650270612910E-02
   beta_3,2,1         (optimizable) :  9.975920061668080E-02
   beta_4,2,1         (optimizable) : -5.462789708585770E-02
   beta_5,2,1         (optimizable) :  1.140133424425980E-02
   beta_6,2,1         (optimizable) : -9.343563245094420E-04
   No. of parameters in set         :  12
   (In addition to the cutoff length.)

 F term:
  Number of sets                    :  1
  SET 1:
   Number of atoms in set           :  1
   The atoms are:
    1
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  2
   Expansion order (N_f_ee)         :  2
   Spin dependence                       :  2
   Cutoff                   (fixed) :  3.151451085058710E+00
   gamma_1,1,0,1,1    (optimizable) :  2.097934643766820E-04
   gamma_2,1,0,1,1    (optimizable) :  6.780329974834080E-03
   gamma_2,2,0,1,1    (optimizable) : -4.330352766025780E-03
   gamma_0,0,2,1,1    (optimizable) :  4.689128954776440E-03
   gamma_1,0,2,1,1    (optimizable) : -1.993464199482310E-03
   gamma_1,1,2,1,1    (optimizable) :  7.557676263639780E-04
   gamma_2,1,2,1,1    (optimizable) : -5.396294865919020E-05
   gamma_2,2,2,1,1    (optimizable) :  2.055594988288050E-04
   gamma_1,1,0,2,1    (optimizable) :  9.456945657704130E-04
   gamma_2,1,0,2,1    (optimizable) :  1.155350728765820E-02
   gamma_2,2,0,2,1    (optimizable) : -6.938997937119330E-03
   gamma_0,0,2,2,1    (optimizable) :  6.880270185636480E-03
   gamma_1,0,2,2,1    (optimizable) : -3.049802622346650E-03
   gamma_1,1,2,2,1    (optimizable) :  1.973073429954130E-03
   gamma_2,1,2,2,1    (optimizable) : -2.390187618652170E-04
   gamma_2,2,2,2,1    (optimizable) :  3.779520051130400E-04
   gamma_1,1,0,3,1    (optimizable) :  2.907381782523780E-04
   gamma_2,1,0,3,1    (optimizable) :  6.925921885755390E-03
   gamma_2,2,0,3,1    (optimizable) : -4.562798828391460E-03
   gamma_0,0,2,3,1    (optimizable) :  4.510999546398180E-03
   gamma_1,0,2,3,1    (optimizable) : -1.980151560937140E-03
   gamma_1,1,2,3,1    (optimizable) :  8.992443945829120E-04
   gamma_2,1,2,3,1    (optimizable) : -6.516803238287780E-05
   gamma_2,2,2,3,1    (optimizable) :  2.242468708698140E-04
   No. of parameters in set         :  24
   (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


 Setup complete.

 Time taken in setup    : : :        0.2000

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


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

 Running VMC equilibration (2000 moves).
  Performing timestep optimization.
  DTVMC #1:   5.1147E-01 (optimized)
  DTVMC #2:   5.0500E-01 (optimized)
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio #1 <level 1>        (%)  =  53.4577
 Acceptance ratio #2 <level 1>        (%)  =  54.2249
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.0561
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0274
 Diffusion constant #1           (Bohr^2)  = 4.9307E-03
 Diffusion constant #2           (Bohr^2)  = 4.6239E-03
 Correlation time                 (steps)  = 1.7818E+00 +- 5.1546E-02
 Efficiency                  (au^-2 s^-1)  = 9.5171E+03
 No. of VMC steps per process              = 334

  Block average energies (au)

  Total energy                       (au) =          -5.335782981249
  Standard error                        +/-           0.016449078424

  Kinetic energy KEI (used in Total) (au) =           3.549214983807
  Standard error                        +/-           0.009610065954

  Kinetic energy TI                  (au) =           3.543704287502
  Standard error                        +/-           0.033434467275

  Kinetic energy FISQ                (au) =           3.538193591197
  Standard error                        +/-           0.066317623752

  Potential energy                   (au) =          -8.884997965056
  Standard error                        +/-           0.011180146916

  e-e interaction                    (au) =           6.019960130890
  Standard error                        +/-           0.005544564016

  e-i interaction (local)            (au) =         -19.384102701927
  Standard error                        +/-           0.019034377494

  e-i interaction (non-local)        (au) =           4.479144605981
  Standard error                        +/-           0.012667085911

  Variance of local energy           (au) =          10.743315446395
  Standard error                        +/-           0.476628925576

  Maximum distance from origin       (au) =          10.218652466345


 Time taken in block    : : :        0.2200

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -5.335782981249 +/- 0.016449078424      No correction
 -5.335782981249 +/- 0.021956946849      Correlation time method
 -5.335782981249 +/- 0.020082620759      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:     -5.335782981249 +/-       0.020082620759
    stderr:      0.020082620759 +/-       0.003185310848
    errfac:      1.220896407790 +/-       0.193646766439
    N_corr:      1.490588038554 +/-       0.472845283051
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   1.644908E-02   6.373888E-04
            2   1.742742E-02   9.564540E-04
            4   1.909636E-02   1.486649E-03
            8   1.864623E-02   2.065439E-03
           16   2.008262E-02   3.185311E-03  *** BEST ***
           32   2.229757E-02   5.132324E-03
           64   1.600668E-02   5.510542E-03
          128   9.335457E-03   5.203457E-03
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 10.743315446395

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


 Total CASINO CPU time  : : :        0.5400
 Total CASINO real time : : :        0.8680


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2015/02/18 14:25:14.419
