CASINO v2.13.492 [Mike Towler] (8 April 2015)
Running on kbob-G41MT-S2 [linuxpc-gcc]
Binary compiled in opt mode
Job started: Вс. мая 17 09:33:05 KRAT 2015
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                     The Cambridge Quantum Monte Carlo Code
                 CASINO v2.13.492 [Mike Towler] (8 April 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 2015/05/17 09:33:05.053

 Sequential run: not using MPI.

 Warning: [CHECK_INPUT_PARAMETERS] CHECKPOINT=-1 in input. Be aware this value
 should be chosen only if you *know* that the job will fit in any imposed time
 limit, and that such a run will be long enough to give an acceptably small
 error bar, since it will be impossible to subsequently continue the run.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  4
 NED (num down spin electrons)            :  4
 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)         :  F
 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)      :  1
 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)                :  500
 VMC_NCONFIG_WRITE (num configs to write) :  0
 VMC_NBLOCK (num VMC blocks)              :  1
 VMC_EQUIL_NSTEP (num equil steps)        :  500
 VMC_DECORR_PERIOD (length of inner loop) :  3
 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                      :  314159265

 Initialized from default internal seed.

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

 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                 :  8

 Basis set information

 Number of atoms                           :  5
 Number of shells                          :  18
 Number of basis fns                       :  34
 Number of primitives                      :  32
 Highest ang momentum                      :  3

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 C     0.000    0.000    0.000
                             1-   1  s
                                         1.238E+03     8.209E-01
                                         1.863E+02     1.477E+00
                                         4.225E+01     2.153E+00
                                         1.168E+01     2.108E+00
                                         3.593E+00     8.291E-01
                             2-   2  s
                                         4.025E-01     3.601E-01
                             3-   3  s
                                         1.309E-01     1.551E-01
                             4-   6  p
                                         9.468E+00     1.347E+00
                                         2.010E+00     1.068E+00
                                         5.477E-01     5.109E-01
                             7-   9  p
                                         1.527E-01     1.360E-01
                            10-  14  d
                                         8.000E-01     1.114E+00
   2 H     1.189    1.189    1.189
                            15-  15  s
                                         1.301E+01     1.635E-01
                                         1.962E+00     2.774E-01
                                         4.445E-01     3.158E-01
                            16-  16  s
                                         1.219E-01     1.471E-01
                            17-  19  p
                                         8.000E-01     1.078E+00
   3 H    -1.189   -1.189    1.189
   4 H     1.189   -1.189   -1.189
   5 H    -1.189    1.189   -1.189
 ------------------------------------------------------------------
 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 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

 Ion type 2, 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

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

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1   6   1         0.00000000     0.00000000     0.00000000
    2   1   2         1.18886073     1.18886073     1.18886073
    3   1   2        -1.18886073    -1.18886073     1.18886073
    4   1   2         1.18886073    -1.18886073    -1.18886073
    5   1   2        -1.18886073     1.18886073    -1.18886073

 Molecule does not appear 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  : 13.439527823600
 Calculated EIONION : 9.554462018244

 Difference         : 3.885065805356

 Warning : [CHECK_NN] calculated nuclear repulsion energy differs from value
 in gwfn.data. If the difference between the numbers above is large, you
 should investigate this problem.

 Please check that the xx_pp.data pseudopotential file both exists and
 contains a valid pseudopotential (i.e. it's not a link to a now gzipped file,
 for example). If it does, then either CASINO or the wave function generating
 program is calculating Ewald interactions inaccurately.

 CASINO is ignoring this problem because the EWALD_CHECK flag has been set in
 the input file.

 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            2          2
 2            0          1
 3            1          0
 4            0          1
 5            1          0
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (500 moves).
  Performing timestep optimization.
  Optimized DTVMC:  5.4163E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio         (%)  =  46.1667
 Diffusion constant  (Bohr^2)  = 5.4633E-01
 Correlation time     (steps)  = 1.3350E+00 +- 2.5329E-01
 Efficiency      (au^-2 s^-1)  = 4.3459E+01
 Number of VMC steps           = 500

  Block average energies (au)

  Total energy                       (au) =          -7.839312765699
  Standard error                        +/-           0.082216241350

  Kinetic energy KEI (used in Total) (au) =           7.103659828745
  Standard error                        +/-           0.166069732533

  Kinetic energy TI                  (au) =           6.572222437687
  Standard error                        +/-           0.298397765175

  Kinetic energy FISQ                (au) =           6.040785046629
  Standard error                        +/-           0.507763080682

  Potential energy                   (au) =         -24.497434612688
  Standard error                        +/-           0.179163552411

  e-e interaction                    (au) =          12.615800815357
  Standard error                        +/-           0.099423063427

  e-i interaction (local)            (au) =         -37.123209403124
  Standard error                        +/-           0.200861743912

  e-i interaction (non-local)        (au) =           0.009973975079
  Standard error                        +/-           0.103765145603

  Constant energy contributions      (au) =           9.554462018244

  Variance of local energy           (au) =           3.379755170895
  Standard error                        +/-           0.419036040501

  Maximum distance from origin       (au) =           5.724766277852


 Time taken in block    : : :        2.5500

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -7.839312765699 +/- 0.082216241350      No correction
 -7.839312765699 +/- 0.094992971097      Correlation time method
 -7.839312765699 +/- 0.101748072314      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:     -7.839312765699 +/-       0.101748072314
    stderr:      0.101748072314 +/-       0.013081227619
    errfac:      1.237566576171 +/-       0.159107585124
    N_corr:      1.531571030456 +/-       0.393812458729
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   8.221624E-02   2.602510E-03
            2   8.674110E-02   3.886962E-03
            4   9.866106E-02   6.264983E-03
            8   9.481936E-02   8.549574E-03
           16   1.017481E-01   1.308123E-02  *** BEST ***
           32   8.911094E-02   1.647662E-02
           64   1.076524E-01   2.916455E-02
          128   1.541468E-01   6.393711E-02
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 3.379755170895

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


 Total CASINO CPU time  : : :        2.7300
 Total CASINO real time : : :        2.7410


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2015/05/17 09:33:07.795

Job finished: Вс. мая 17 09:33:07 KRAT 2015
