CASINO v2.13.714 [Mike Towler] (24 May 2018)
Running on vladimir-Kubuntu-16 [linuxpc-gcc-parallel.openblas]
Binary compiled in opt mode
Job started: Сб июн  2 23:03:37 +07 2018
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                     The Cambridge Quantum Monte Carlo Code
                  CASINO v2.13.714 [Mike Towler] (24 May 2018)

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

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

                     CASINO web page: vallico.net/casinoqmc

                      Current contact: mdt26 at cam.ac.uk

 ------------------------------------------------------------------------------
 Started 2018/06/02 23:03:37.305

 Running in parallel using 8 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  3
 NED (num down spin electrons)            :  2
 RUNTYPE (type of run)                    :  vmc_opt
 PSI_S  (form for [anti]symmetrizing wfn) :  slater
 ATOM_BASIS_TYPE (atom-centred orb basis) :  gaussian
 INTERACTION (interaction type)           :  coulomb
 TESTRUN (read input data,print and stop) :  F
 PERIODIC                                 :  F
 COMPLEX_WF (complex Slater wave fn.)     :  F
 NEIGHPRINT (neighbour analysis)          :  0
 USE_JASTROW (use Jastrow factor)         :  T
 BACKFLOW (use backflow corrections)      :  F
 DBARRC (DBAR recalculation period)       :  100000
 USE_ORBMODS (use orbitals modifications) :  F
 CUSP_CORRECTION                          :  T
 MOLGSCREENING                            :  F
 NON_LOCAL_GRID (NL integration grid)     :  4
 E_OFFSET (energy offset)                 :  0.0000
 ESUPERCELL                               :  F
 GAUTOL  (Gaussian evaluation tolerance)  :  7.0
 SPARSE                                   :  F
 DIPOLE_MOMENT                            :  F
 CHECKPOINT (checkpointing level)         :  1
 CHECKPOINT_NCPU (chkpnt group size)      :  8
 CON_LOC (Dir to read/write config.*)     :  ./
 RELATIVISTIC                             :  F

 VMC/optimization input parameters
 =================================
 NEWRUN (start new run)                   :  T
 VMC_METHOD (choice of VMC algorithm)     :  1
 DTVMC (VMC time step)                    :  1.0000E-01
 OPT_DTVMC (VMC time-step optimization)   :  1
 VMC_NSTEP (num VMC steps)                :  10000
 VMC_NCONFIG_WRITE (num configs to write) :  10000
 VMC_NBLOCK (num VMC blocks)              :  10
 VMC_EQUIL_NSTEP (num equil steps)        :  5000
 VMC_DECORR_PERIOD (length of inner loop) :  0 (automatic)
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 MAKEMOVIE                                :  F
 FORCES                                   :  F
 OPT_CYCLES (num optimization cycles)     :  9
 POSTFIT_VMC (perform post-fit VMC calc)  :  T
 POSTFIT_KEEP_CFG (keep post-fit VMC cfgs):  F
 OPT_NOCTF_CYCLES (fixed cutoff cycles)   :  0
 OPT_INFO (information level)             :  2
 OPT_JASTROW (opt Jastrow factor)         :  T
 OPT_DET_COEFF (opt det coeffs)           :  F
 OPT_ORBITALS (opt orbitals)              :  F
 OPT_BACKFLOW (opt backflow params)       :  F
 OPT_FIXNL (fix nonlocal energy)          :  F
 OPT_MAXITER (max num iterations)         :  10
 VM_SMOOTH_LIMITS (smooth limiting)       :  T
 EMIN_XI_VALUE (xi parameter)             :  1.0

 Particles
 =========
 Particle name                 Charge        Mass         Spin   Type
 -------------------------------------------------------------------------
 1: Spin-up electron          -1.00000       1.0000000     0.5   Fermion
 2: Spin-down electron        -1.00000       1.0000000    -0.5   Fermion
 -------------------------------------------------------------------------

 Number of diffusion types : 2

 Single-particle groupings
 -------------------------
 Spin dep. 0 : (1,2) [F] [E]
 Spin dep. 1 : (1) (2)

 NB, partitions defining spin-[F]amilies and [E]quivalent particles flagged.

 Particle-pair groupings
 -----------------------
 Spin-pair dep. 0 : (1-1,1-2,2-2)
 Spin-pair dep. 1 : (1-1,2-2) (1-2)
 Spin-pair dep. 2 : (1-1) (1-2) (2-2)

 Initialize random number generator
 ==================================
 Generator                                 :  RANLUX
 RANLUX luxury level                       :  3
 p value                                   :  223
 Value of random seed on MPI process 0     :  44310795

 Initialized with seed derived from timer.

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

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

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

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

 Title : TITLE

 Generating code                           :  molden2qmc version: 3.0.3
 Method                                    :
 DFT functional                            :
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  No

 Total number of electrons                 :  5

 Basis set information

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

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

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

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

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

 Simulation cell : Finite (atomic/molecular geometry)

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


 Neighbour analysis of single atom not required.

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

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

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

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

 Title: ''
 Reading 3 Jastrow factor terms.

 Term 1
 ------
 Rank(e)             : 2
 Rank(n)             : 0
 e-e basis:
  Functional basis   : r/(r+a) power
  Expansion order    : 2
  Real constants:
   L =  1.00000000+100
  Channel 1-1:
   a (optimizable) =  3.00000000E+00 in [1.1000E-08, +Inf)
  Channel 1-2:
   a (optimizable) =  3.00000000E+00 in [1.1000E-08, +Inf)
 e-e cutoff:
  Functional basis   : none
 Linear parameters:
  Number of linear parameters per channel: 2
  Channel 1-1:
   Constraints: 1 equation (0r+0s+0u+1c), 1 parameter determined
   c_1       (fixed) =  0.00000000E+00
  Channel 1-2:
   Constraints: 1 equation (0r+0s+0u+1c), 1 parameter determined
   c_1       (fixed) =  0.00000000E+00

 Term 2
 ------
 Rank(e)             : 1
 Rank(n)             : 1
 e-n basis:
  Functional basis   : natural power
  Expansion order    : 8
 e-n cutoff:
  Functional basis   : alt polynomial
  Integer constants:
   C = 3
  Channel 1-n1:
   L (optimizable) =  3.00000000E+00 in [5.0000E-01, +Inf)
  Channel 2-n1:
   L (optimizable) =  3.00000000E+00 in [5.0000E-01, +Inf)
 Linear parameters:
  Number of linear parameters per channel: 8
  Channel 1-n1:
   Constraints: 1 equation (0r+0s+0u+1c), 1 parameter determined
   Info: 7 unspecified parameters added as optimizable
   c_2 (optimizable) =  0.00000000E+00
   c_3 (optimizable) =  0.00000000E+00
   c_4 (optimizable) =  0.00000000E+00
   c_5 (optimizable) =  0.00000000E+00
   c_6 (optimizable) =  0.00000000E+00
   c_7 (optimizable) =  0.00000000E+00
   c_8 (optimizable) =  0.00000000E+00
  Channel 2-n1:
   Constraints: 1 equation (0r+0s+0u+1c), 1 parameter determined
   Info: 7 unspecified parameters added as optimizable
   c_2 (optimizable) =  0.00000000E+00
   c_3 (optimizable) =  0.00000000E+00
   c_4 (optimizable) =  0.00000000E+00
   c_5 (optimizable) =  0.00000000E+00
   c_6 (optimizable) =  0.00000000E+00
   c_7 (optimizable) =  0.00000000E+00
   c_8 (optimizable) =  0.00000000E+00

 Term 3
 ------
 Rank(e)             : 2
 Rank(n)             : 1
 e-e basis:
  Functional basis   : r/(r+a) power
  Expansion order    : 2
  Real constants:
   L =  1.00000000+100
  Channel 1-1:
   a (optimizable) =  3.00000000E+00 in [1.1000E-08, +Inf)
  Channel 1-2:
   a (optimizable) =  3.00000000E+00 in [1.1000E-08, +Inf)
 e-e cutoff:
  Functional basis   : none
 e-n basis:
  Functional basis   : natural power
  Expansion order    : 4 (of 8 in shared basis)
 e-n cutoff:
  Functional basis   : alt polynomial
  Integer constants:
   C = 3
  Channel 1-n1:
   L (optimizable) =  3.00000000E+00 in [5.0000E-01, +Inf)
  Channel 2-n1:
   L (optimizable) =  3.00000000E+00 in [5.0000E-01, +Inf)
 Linear parameters:
  Number of linear parameters per channel: 32
  Channel 1-1-n1:
   Constraints: 35 equations (0r+12s+0u+23c), 26 parameters determined
   Info: 6 unspecified parameters added as optimizable
   c_1,2,2 (optimizable) =  0.00000000E+00
   c_1,3,2 (optimizable) =  0.00000000E+00
   c_1,3,3 (optimizable) =  0.00000000E+00
   c_1,4,2 (optimizable) =  0.00000000E+00
   c_1,4,3 (optimizable) =  0.00000000E+00
   c_1,4,4 (optimizable) =  0.00000000E+00
  Channel 1-2-n1:
 Warning: [REDO_GAUSSIAN_ELIMINATION] non-linear parameters produce 1 zero(es)
 in the coefficient matrix for the constraint equations.  We recommend that
 you stop this calculation, change the values of any basis parameters involved
 to non-integer values, all slightly different from each other, and re-run to
 avoid possible problems.  This run will continue in the hope that the problem
 will go away during optimization.  The affected equations and parameters are
 listed below.

 Zero #1 encountered at equation #17, parameter #26.

   Constraints: 23 equations (0r+0s+0u+23c), 20 parameters determined
   Info: 12 unspecified parameters added as optimizable
   c_1,2,2 (optimizable) =  0.00000000E+00
   c_1,2,3 (optimizable) =  0.00000000E+00
   c_1,2,4 (optimizable) =  0.00000000E+00
   c_1,3,2 (optimizable) =  0.00000000E+00
   c_1,3,3 (optimizable) =  0.00000000E+00
   c_1,3,4 (optimizable) =  0.00000000E+00
   c_1,4,2 (optimizable) =  0.00000000E+00
   c_1,4,3 (optimizable) =  0.00000000E+00
   c_1,4,4 (optimizable) =  0.00000000E+00
   c_2,3,3 (optimizable) =  0.00000000E+00
   c_2,4,2 (optimizable) =  0.00000000E+00
   c_2,4,3 (optimizable) =  0.00000000E+00
  Channel 2-2-n1:
   Constraints: 35 equations (0r+12s+0u+23c), 26 parameters determined
   Info: 6 unspecified parameters added as optimizable
   c_1,2,2 (optimizable) =  0.00000000E+00
   c_1,3,2 (optimizable) =  0.00000000E+00
   c_1,3,3 (optimizable) =  0.00000000E+00
   c_1,4,2 (optimizable) =  0.00000000E+00
   c_1,4,3 (optimizable) =  0.00000000E+00
   c_1,4,4 (optimizable) =  0.00000000E+00


 Finished General Jastrow setup.

 Initial Jastrow set is empty.
 Jastrow factor will be used throughout.


 Setup complete.

 Time taken in setup    : : :        0.0400

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 1
 =========================================================


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

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  DTVMC #1:   1.8638E-01 (optimized)
  DTVMC #2:   9.8715E-02 (optimized)
 Done. [total CPU time: 0s]

 Finding optimal inner loop length (500 additional moves).
  Optimized vmc_decorr_period: 9
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio #1 <level 1>        (%)  =  55.1222
 Acceptance ratio #2 <level 1>        (%)  =  54.6833
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.0333
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0167
 Diffusion constant #1           (Bohr^2)  = 2.9283E-02
 Diffusion constant #2           (Bohr^2)  = 1.5990E-02
 Correlation time                 (steps)  = 3.2814E+00 +- 7.4481E-01
 Efficiency                  (au^-2 s^-1)  = 3.5745E+03
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.223493604326
  Standard error                        +/-           0.055321929382

  Kinetic energy KEI (used in Total) (au) =          19.303266700107
  Standard error                        +/-           0.665871947968

  Kinetic energy TI                  (au) =          19.796932865009
  Standard error                        +/-           0.340428272001

  Kinetic energy FISQ                (au) =          20.290599029910
  Standard error                        +/-           0.070601402772

  Potential energy                   (au) =         -43.526760304433
  Standard error                        +/-           0.693939820614

  e-e interaction                    (au) =           6.089695961929
  Standard error                        +/-           0.086808467521

  e-n interaction                    (au) =         -49.616456266363
  Standard error                        +/-           0.721449408988

  Variance of local energy           (au) =           2.841907616456
  Standard error                        +/-           0.139430949792

  Maximum distance from origin       (au) =           9.772476073505


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  55.5370
 Acceptance ratio #2 <level 1>        (%)  =  53.9056
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3148
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.8056
 Diffusion constant #1           (Bohr^2)  = 2.9708E-02
 Diffusion constant #2           (Bohr^2)  = 1.4900E-02
 Correlation time                 (steps)  = 2.7654E+00 +- 6.3897E-01
 Efficiency                  (au^-2 s^-1)  = 4.2661E+03
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.365526508888
  Standard error                        +/-           0.046411560635

  Kinetic energy KEI (used in Total) (au) =          21.896605534633
  Standard error                        +/-           0.823394905812

  Kinetic energy TI                  (au) =          21.263204129981
  Standard error                        +/-           0.419974685943

  Kinetic energy FISQ                (au) =          20.629802725330
  Standard error                        +/-           0.106128866366

  Potential energy                   (au) =         -46.262132043520
  Standard error                        +/-           0.845566098114

  e-e interaction                    (au) =           6.146251627996
  Standard error                        +/-           0.069513686110

  e-n interaction                    (au) =         -52.408383671516
  Standard error                        +/-           0.873543810004

  Variance of local energy           (au) =           2.825450886053
  Standard error                        +/-           0.128016021490

  Maximum distance from origin       (au) =          10.921518009900


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  55.5148
 Acceptance ratio #2 <level 1>        (%)  =  54.4333
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3111
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2333
 Diffusion constant #1           (Bohr^2)  = 2.9056E-02
 Diffusion constant #2           (Bohr^2)  = 1.5935E-02
 Correlation time                 (steps)  = 3.2198E+00 +- 6.9830E-01
 Efficiency                  (au^-2 s^-1)  = 3.8463E+03
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.184511340123
  Standard error                        +/-           0.052003522709

  Kinetic energy KEI (used in Total) (au) =          20.094020967807
  Standard error                        +/-           0.926959511650

  Kinetic energy TI                  (au) =          20.256481753744
  Standard error                        +/-           0.469464768911

  Kinetic energy FISQ                (au) =          20.418942539682
  Standard error                        +/-           0.104086638585

  Potential energy                   (au) =         -44.278532307930
  Standard error                        +/-           0.945220767915

  e-e interaction                    (au) =           6.104455151809
  Standard error                        +/-           0.075922556911

  e-n interaction                    (au) =         -50.382987459739
  Standard error                        +/-           0.969284251702

  Variance of local energy           (au) =           2.691605292021
  Standard error                        +/-           0.119398580217

  Maximum distance from origin       (au) =           8.562797905079


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  55.0815
 Acceptance ratio #2 <level 1>        (%)  =  55.6333
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1370
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.3556
 Diffusion constant #1           (Bohr^2)  = 2.9534E-02
 Diffusion constant #2           (Bohr^2)  = 1.5528E-02
 Correlation time                 (steps)  = 2.5848E+00 +- 5.3840E-01
 Efficiency                  (au^-2 s^-1)  = 5.2321E+03
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.161645107723
  Standard error                        +/-           0.046167534547

  Kinetic energy KEI (used in Total) (au) =          20.104200972300
  Standard error                        +/-           0.952361794078

  Kinetic energy TI                  (au) =          20.190770796448
  Standard error                        +/-           0.484134904168

  Kinetic energy FISQ                (au) =          20.277340620597
  Standard error                        +/-           0.057952107585

  Potential energy                   (au) =         -44.265846080023
  Standard error                        +/-           0.974439579459

  e-e interaction                    (au) =           6.028976645060
  Standard error                        +/-           0.084142965437

  e-n interaction                    (au) =         -50.294822725083
  Standard error                        +/-           0.996589838905

  Variance of local energy           (au) =           2.464788172323
  Standard error                        +/-           0.126658023842

  Maximum distance from origin       (au) =           8.717570826275


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  54.8926
 Acceptance ratio #2 <level 1>        (%)  =  54.3389
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.6333
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2500
 Diffusion constant #1           (Bohr^2)  = 2.7631E-02
 Diffusion constant #2           (Bohr^2)  = 1.4942E-02
 Correlation time                 (steps)  = 2.8623E+00 +- 6.5578E-01
 Efficiency                  (au^-2 s^-1)  = 4.2828E+03
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.378524663950
  Standard error                        +/-           0.048371891037

  Kinetic energy KEI (used in Total) (au) =          23.473701355593
  Standard error                        +/-           0.846627972526

  Kinetic energy TI                  (au) =          22.055041662864
  Standard error                        +/-           0.433118004889

  Kinetic energy FISQ                (au) =          20.636381970136
  Standard error                        +/-           0.126383830182

  Potential energy                   (au) =         -47.852226019543
  Standard error                        +/-           0.873201465296

  e-e interaction                    (au) =           6.056042115671
  Standard error                        +/-           0.059563135390

  e-n interaction                    (au) =         -53.908268135214
  Standard error                        +/-           0.886793852760

  Variance of local energy           (au) =           2.719202140120
  Standard error                        +/-           0.132625305305

  Maximum distance from origin       (au) =           8.495838815048


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  55.4185
 Acceptance ratio #2 <level 1>        (%)  =  54.4556
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3963
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.5056
 Diffusion constant #1           (Bohr^2)  = 2.8695E-02
 Diffusion constant #2           (Bohr^2)  = 1.4621E-02
 Correlation time                 (steps)  = 2.8900E+00 +- 6.3349E-01
 Efficiency                  (au^-2 s^-1)  = 4.4706E+03
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.148505810793
  Standard error                        +/-           0.058591201665

  Kinetic energy KEI (used in Total) (au) =          21.058904566070
  Standard error                        +/-           1.182222876964

  Kinetic energy TI                  (au) =          20.832490110249
  Standard error                        +/-           0.636574215996

  Kinetic energy FISQ                (au) =          20.606075654427
  Standard error                        +/-           0.361052020958

  Potential energy                   (au) =         -45.207410376863
  Standard error                        +/-           1.218871038869

  e-e interaction                    (au) =           5.891964972569
  Standard error                        +/-           0.066805267971

  e-n interaction                    (au) =         -51.099375349432
  Standard error                        +/-           1.252624524787

  Variance of local energy           (au) =           2.579966764716
  Standard error                        +/-           0.125067495687

  Maximum distance from origin       (au) =           9.829766706931


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  54.8704
 Acceptance ratio #2 <level 1>        (%)  =  55.0500
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.6333
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.0222
 Diffusion constant #1           (Bohr^2)  = 2.8650E-02
 Diffusion constant #2           (Bohr^2)  = 1.5230E-02
 Correlation time                 (steps)  = 2.3801E+00 +- 4.7661E-01
 Efficiency                  (au^-2 s^-1)  = 5.8352E+03
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.226366835762
  Standard error                        +/-           0.049848258787

  Kinetic energy KEI (used in Total) (au) =          20.100906439361
  Standard error                        +/-           0.865658549025

  Kinetic energy TI                  (au) =          20.188457287783
  Standard error                        +/-           0.446987833313

  Kinetic energy FISQ                (au) =          20.276008136206
  Standard error                        +/-           0.064188478892

  Potential energy                   (au) =         -44.327273275123
  Standard error                        +/-           0.895121628183

  e-e interaction                    (au) =           5.972481411695
  Standard error                        +/-           0.066136331255

  e-n interaction                    (au) =         -50.299754686818
  Standard error                        +/-           0.920249593653

  Variance of local energy           (au) =           2.400131236957
  Standard error                        +/-           0.117221075259

  Maximum distance from origin       (au) =           8.088172158268


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  55.3296
 Acceptance ratio #2 <level 1>        (%)  =  55.8000
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1444
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.4111
 Diffusion constant #1           (Bohr^2)  = 2.9123E-02
 Diffusion constant #2           (Bohr^2)  = 1.5236E-02
 Correlation time                 (steps)  = 2.8334E+00 +- 6.1197E-01
 Efficiency                  (au^-2 s^-1)  = 4.5749E+03
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.188130809598
  Standard error                        +/-           0.044224004537

  Kinetic energy KEI (used in Total) (au) =          20.675502530551
  Standard error                        +/-           0.895142098369

  Kinetic energy TI                  (au) =          20.619316374715
  Standard error                        +/-           0.468524447576

  Kinetic energy FISQ                (au) =          20.563130218878
  Standard error                        +/-           0.255733388382

  Potential energy                   (au) =         -44.863633340149
  Standard error                        +/-           0.911283313450

  e-e interaction                    (au) =           6.167965856021
  Standard error                        +/-           0.071683930938

  e-n interaction                    (au) =         -51.031599196170
  Standard error                        +/-           0.921644230545

  Variance of local energy           (au) =           2.571525287182
  Standard error                        +/-           0.119327247420

  Maximum distance from origin       (au) =           9.270413646625


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  54.9148
 Acceptance ratio #2 <level 1>        (%)  =  54.5000
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.0074
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.4056
 Diffusion constant #1           (Bohr^2)  = 2.8239E-02
 Diffusion constant #2           (Bohr^2)  = 1.5459E-02
 Correlation time                 (steps)  = 3.2506E+00 +- 8.0748E-01
 Efficiency                  (au^-2 s^-1)  = 3.0032E+03
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.205385598152
  Standard error                        +/-           0.043195567996

  Kinetic energy KEI (used in Total) (au) =          22.763608399415
  Standard error                        +/-           1.150369557856

  Kinetic energy TI                  (au) =          21.592691328573
  Standard error                        +/-           0.579248385985

  Kinetic energy FISQ                (au) =          20.421774257730
  Standard error                        +/-           0.103298731328

  Potential energy                   (au) =         -46.968993997567
  Standard error                        +/-           1.164854855333

  e-e interaction                    (au) =           6.094761260594
  Standard error                        +/-           0.058644188481

  e-n interaction                    (au) =         -53.063755258162
  Standard error                        +/-           1.177650504362

  Variance of local energy           (au) =           2.560901728865
  Standard error                        +/-           0.120855940453

  Maximum distance from origin       (au) =           8.593045956138


 Time taken in block    : : :        0.0400


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

 Acceptance ratio #1 <level 1>        (%)  =  55.4074
 Acceptance ratio #2 <level 1>        (%)  =  54.0333
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.2333
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.7556
 Diffusion constant #1           (Bohr^2)  = 2.9340E-02
 Diffusion constant #2           (Bohr^2)  = 1.4926E-02
 Correlation time                 (steps)  = 2.5923E+00 +- 5.4282E-01
 Efficiency                  (au^-2 s^-1)  = 5.0669E+03
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.128524083409
  Standard error                        +/-           0.052503839664

  Kinetic energy KEI (used in Total) (au) =          18.027462274196
  Standard error                        +/-           0.682734688589

  Kinetic energy TI                  (au) =          19.141609686288
  Standard error                        +/-           0.357760316040

  Kinetic energy FISQ                (au) =          20.255757098380
  Standard error                        +/-           0.087739485048

  Potential energy                   (au) =         -42.155986357605
  Standard error                        +/-           0.712573343800

  e-e interaction                    (au) =           6.143175507739
  Standard error                        +/-           0.087256452578

  e-n interaction                    (au) =         -48.299161865344
  Standard error                        +/-           0.742885225039

  Variance of local energy           (au) =           2.537767511343
  Standard error                        +/-           0.123479394580

  Maximum distance from origin       (au) =           8.333946267256


 Time taken in block    : : :        0.0300

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.221061436272 +/- 0.015789102700      No correction
 -24.221061436272 +/- 0.026729802910      Correlation time method
 -24.221061436272 +/- 0.024069389031      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -24.221061436272 +/-       0.024069389031
    stderr:      0.024069389031 +/-       0.002758680554
    errfac:      1.515233430737 +/-       0.173666435633
    N_corr:      2.295932349623 +/-       0.526290378135
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   1.588494E-02   3.178259E-04
            2   1.894432E-02   5.362555E-04
            4   2.190475E-02   8.775954E-04
            8   2.417771E-02   1.372096E-03
           16   2.717771E-02   2.188267E-03
           32   2.406939E-02   2.758681E-03  *** BEST ***
           64   2.307382E-02   3.790113E-03
          128   2.866875E-02   6.847032E-03
          256   2.919709E-02   1.047735E-02
          512   1.468568E-02   8.649395E-03
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 2.619324663604 +- 0.046314997384

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


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================
 PERFORMING OPTIMIZATION CALCULATION No. 1
 =========================================

 Energy minimization configuration
 =================================

 Energy minimization internal setup:
 ---------------------------------------------------
 Optimize                       :  energy
 Target function                :  energy + 3*error
 xi parameter for semiorthog.   :  1.000000
 Weights in corr. sampling      :  yes
 Matrix regularization          :  normalized basis
 H matrix manipulation          :  on
 ---------------------------------------------------

 There are 46 optimizable parameters.
 Will optimize all of them.

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 8
 Number of configurations per MPI process              : 1250
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of -30.751074740288182 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                46
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :           146 KiB
 Vectors of size C              :           175 KiB
 Matrices of size P^2           :           103 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:           425 KiB
 ---------------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 J1  3.0000000E+00*     3.0000000E+00* J2  3.0000000E+00*     3.0000000E+00*
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00 J3  3.0000000E+00*     3.0000000E+00*
     3.0000000E+00*     3.0000000E+00*     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00
    [*] : shallow parameters

                      Energy (a.u.) : -24.221061436272361
                       Error (a.u.) : 1.6325033260039555E-002
                    Variance (a.u.) : 2.6650671094139771

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 6 parameters with negligible derivatives.
  Found 6 singularities inverting S (stage 1).
  Found 6 singularities inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 J1  2.17104115E+00     2.58564919E+00 J2  3.00000000E+00     3.00000000E+00
    -8.34124881E-03     8.87376719E-04    -3.54943086E-04    -3.32106327E-04
    -2.02252462E-04    -1.34516444E-04    -9.15278978E-05    -8.54010870E-03
     1.41256422E-03    -5.27810908E-04    -4.55302682E-04    -2.24131871E-04
    -1.37886831E-04    -1.01518493E-04 J3  3.00000000E+00     3.00000000E+00
     3.00000000E+00     3.00000000E+00     2.91359629E-04     1.69925496E-04
    -5.27391641E-04     1.09058985E-04    -1.47802708E-04    -5.73731471E-05
     3.55393476E-04     8.64472892E-05     1.06123489E-04     9.56763551E-05
    -3.66805158E-04    -1.16576833E-04     1.02088410E-04    -1.01590418E-04
     2.23699644E-05    -1.09598496E-03     2.22596909E-05    -5.39131126E-05
     3.21462049E-04     2.33869372E-04    -5.38005806E-04     1.22136168E-04
    -2.94664157E-04    -2.28021071E-04

                      Energy (a.u.) : -24.555158865495557
                       Error (a.u.) : 1.8917646915124993E-002
                    Variance (a.u.) : 3.5787736480533812

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 J1  2.16490888E+00     2.58256394E+00 J2  3.00318601E+00     3.00331141E+00
    -8.38853670E-03     8.61264981E-04    -3.87032628E-04    -3.55816545E-04
    -2.16079292E-04    -1.41604893E-04    -9.48863623E-05    -8.59332959E-03
     1.40044663E-03    -5.51991058E-04    -4.75748450E-04    -2.36818694E-04
    -1.44660700E-04    -1.04838886E-04 J3  3.00000000E+00     3.04683348E+00
     3.00089979E+00     3.00106463E+00     2.92673090E-04     1.71738128E-04
    -5.19518067E-04     1.10505454E-04    -1.44602811E-04    -5.22361262E-05
     3.57144475E-04     8.77426857E-05     1.07361470E-04     9.71161059E-05
    -3.62512578E-04    -1.12532406E-04     1.03513940E-04    -9.70731982E-05
     2.61861478E-05    -1.08423655E-03     2.34415540E-05    -4.20527639E-05
     3.23013392E-04     2.36371643E-04    -5.17272813E-04     1.24002990E-04
    -2.86201533E-04    -2.14434426E-04

                      Energy (a.u.) : -24.556252035971667
                       Error (a.u.) : 1.9164926223146767E-002
                    Variance (a.u.) : 3.6729439713865863

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 J1  2.15884820E+00     2.57950350E+00 J2  3.00624448E+00     3.00650023E+00
    -8.43508320E-03     8.37328968E-04    -4.17489898E-04    -3.78569804E-04
    -2.29437703E-04    -1.48495060E-04    -9.81715732E-05    -8.64592361E-03
     1.39105118E-03    -5.74346926E-04    -4.95217647E-04    -2.49062960E-04
    -1.51261063E-04    -1.08100924E-04 J3  3.00000000E+00     3.08976689E+00
     3.00177212E+00     3.00209863E+00     2.93955839E-04     1.73491116E-04
    -5.12094726E-04     1.11906387E-04    -1.41580629E-04    -4.73637719E-05
     3.58873597E-04     8.89415115E-05     1.08535711E-04     9.84760274E-05
    -3.58633905E-04    -1.08786145E-04     1.04882020E-04    -9.28703622E-05
     2.97745316E-05    -1.07345829E-03     2.46012116E-05    -3.08240780E-05
     3.24518924E-04     2.38786267E-04    -4.97832609E-04     1.25811105E-04
    -2.78308587E-04    -2.01864541E-04

                      Energy (a.u.) : -24.557230413492537
                       Error (a.u.) : 1.9414643458490293E-002
                    Variance (a.u.) : 3.7692838062029992

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 J1  2.15285486E+00     2.57646655E+00 J2  3.00918525E+00     3.00957575E+00
    -8.48091098E-03     8.15393533E-04    -4.46434168E-04    -4.00433187E-04
    -2.42360449E-04    -1.55201109E-04    -1.01388970E-04    -8.69786905E-03
     1.38408296E-03    -5.95053440E-04    -5.13795654E-04    -2.60901536E-04
    -1.57702109E-04    -1.11309349E-04 J3  3.00000000E+00     3.12891355E+00
     3.00261787E+00     3.00310260E+00     2.95209359E-04     1.75187867E-04
    -5.05088431E-04     1.13264268E-04    -1.38723231E-04    -4.27374053E-05
     3.60580818E-04     9.00527004E-05     1.09651419E-04     9.97613967E-05
    -3.55131558E-04    -1.05312631E-04     1.06195990E-04    -8.89548889E-05
     3.31535185E-05    -1.06358147E-03     2.57372357E-05    -2.01785442E-05
     3.25980985E-04     2.41118778E-04    -4.79568174E-04     1.27563985E-04
    -2.70931910E-04    -1.90212169E-04

                      Energy (a.u.) : -24.558105696049779
                       Error (a.u.) : 1.9666490537574924E-002
                    Variance (a.u.) : 3.8677085006452403

 Criterion for convergence satisfied.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 2
 =========================================================


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  DTVMC #1:   2.0617E-01 (optimized)
  DTVMC #2:   1.1207E-01 (optimized)
 Done. [total CPU time: 0s]

 Finding optimal inner loop length (500 additional moves).
  Optimized vmc_decorr_period: 6
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio #1 <level 1>        (%)  =  52.4778
 Acceptance ratio #2 <level 1>        (%)  =  52.3500
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.9333
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2750
 Diffusion constant #1           (Bohr^2)  = 2.9970E-02
 Diffusion constant #2           (Bohr^2)  = 1.6793E-02
 Correlation time                 (steps)  = 2.1485E+00 +- 5.4742E-01
 Efficiency                  (au^-2 s^-1)  = 1.1510E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.590221261404
  Standard error                        +/-           0.034019506597

  Kinetic energy KEI (used in Total) (au) =          23.939758882189
  Standard error                        +/-           1.102864149899

  Kinetic energy TI                  (au) =          24.265716840546
  Standard error                        +/-           0.576436419529

  Kinetic energy FISQ                (au) =          24.591674798902
  Standard error                        +/-           0.375487811752

  Potential energy                   (au) =         -48.529980143593
  Standard error                        +/-           1.104396650157

  e-e interaction                    (au) =           7.153354571935
  Standard error                        +/-           0.088726492833

  e-n interaction                    (au) =         -55.683334715528
  Standard error                        +/-           1.131446382705

  Variance of local energy           (au) =           1.347895899850
  Standard error                        +/-           0.071667464767

  Maximum distance from origin       (au) =           8.251525168458


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.0000
 Acceptance ratio #2 <level 1>        (%)  =  52.0000
 Acceptance ratio #1 <levels 1-2>     (%)  =  48.5944
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.3750
 Diffusion constant #1           (Bohr^2)  = 3.2951E-02
 Diffusion constant #2           (Bohr^2)  = 1.6428E-02
 Correlation time                 (steps)  = 1.6890E+00 +- 3.0779E-01
 Efficiency                  (au^-2 s^-1)  = 2.3713E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.661123508188
  Standard error                        +/-           0.034739242493

  Kinetic energy KEI (used in Total) (au) =          23.469911217809
  Standard error                        +/-           0.787761691882

  Kinetic energy TI                  (au) =          23.671172724643
  Standard error                        +/-           0.395852011988

  Kinetic energy FISQ                (au) =          23.872434231478
  Standard error                        +/-           0.110462534057

  Potential energy                   (au) =         -48.131034725997
  Standard error                        +/-           0.786915158391

  e-e interaction                    (au) =           7.244368471666
  Standard error                        +/-           0.067704193009

  e-n interaction                    (au) =         -55.375403197663
  Standard error                        +/-           0.820756999408

  Variance of local energy           (au) =           1.248450750223
  Standard error                        +/-           0.063261542400

  Maximum distance from origin       (au) =           7.561153735037


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  51.5833
 Acceptance ratio #2 <level 1>        (%)  =  51.8667
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.1889
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.3167
 Diffusion constant #1           (Bohr^2)  = 3.1722E-02
 Diffusion constant #2           (Bohr^2)  = 1.7311E-02
 Correlation time                 (steps)  = 1.9184E+00 +- 3.3505E-01
 Efficiency                  (au^-2 s^-1)  = 1.3668E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.494540428226
  Standard error                        +/-           0.041155591289

  Kinetic energy KEI (used in Total) (au) =          23.886823712597
  Standard error                        +/-           0.708236938782

  Kinetic energy TI                  (au) =          23.991105126008
  Standard error                        +/-           0.361383533847

  Kinetic energy FISQ                (au) =          24.095386539418
  Standard error                        +/-           0.204926488928

  Potential energy                   (au) =         -48.381364140823
  Standard error                        +/-           0.709149624237

  e-e interaction                    (au) =           7.318657899391
  Standard error                        +/-           0.076938884921

  e-n interaction                    (au) =         -55.700022040213
  Standard error                        +/-           0.722993049047

  Variance of local energy           (au) =           1.271251200069
  Standard error                        +/-           0.068984009806

  Maximum distance from origin       (au) =           9.339758952940


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  52.3500
 Acceptance ratio #2 <level 1>        (%)  =  52.2167
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.6833
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.5583
 Diffusion constant #1           (Bohr^2)  = 3.1352E-02
 Diffusion constant #2           (Bohr^2)  = 1.8019E-02
 Correlation time                 (steps)  = 1.8522E+00 +- 2.9797E-01
 Efficiency                  (au^-2 s^-1)  = 2.2962E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.545720630532
  Standard error                        +/-           0.038447701149

  Kinetic energy KEI (used in Total) (au) =          23.737272278191
  Standard error                        +/-           0.701730909480

  Kinetic energy TI                  (au) =          25.141515567683
  Standard error                        +/-           1.177572847420

  Kinetic energy FISQ                (au) =          26.545758857174
  Standard error                        +/-           2.218545763038

  Potential energy                   (au) =         -48.282992908723
  Standard error                        +/-           0.703332695990

  e-e interaction                    (au) =           7.219334414188
  Standard error                        +/-           0.086941790838

  e-n interaction                    (au) =         -55.502327322912
  Standard error                        +/-           0.730768368664

  Variance of local energy           (au) =           1.175642284633
  Standard error                        +/-           0.056292560501

  Maximum distance from origin       (au) =           8.206699007864


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  52.5278
 Acceptance ratio #2 <level 1>        (%)  =  53.1750
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.0611
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.8583
 Diffusion constant #1           (Bohr^2)  = 3.0294E-02
 Diffusion constant #2           (Bohr^2)  = 1.7962E-02
 Correlation time                 (steps)  = 2.1173E+00 +- 4.0999E-01
 Efficiency                  (au^-2 s^-1)  = 2.1483E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.582661711836
  Standard error                        +/-           0.035644320784

  Kinetic energy KEI (used in Total) (au) =          19.047119383179
  Standard error                        +/-           0.482241976884

  Kinetic energy TI                  (au) =          21.376080604444
  Standard error                        +/-           0.242181550199

  Kinetic energy FISQ                (au) =          23.705041825709
  Standard error                        +/-           0.145876781968

  Potential energy                   (au) =         -43.629781095015
  Standard error                        +/-           0.477192173174

  e-e interaction                    (au) =           6.817217660285
  Standard error                        +/-           0.067972462863

  e-n interaction                    (au) =         -50.446998755300
  Standard error                        +/-           0.499888117693

  Variance of local energy           (au) =           1.099255844077
  Standard error                        +/-           0.059534494928

  Maximum distance from origin       (au) =           8.581852312506


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  51.6611
 Acceptance ratio #2 <level 1>        (%)  =  51.4250
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.1222
 Acceptance ratio #2 <levels 1-2>     (%)  =  48.9167
 Diffusion constant #1           (Bohr^2)  = 3.2416E-02
 Diffusion constant #2           (Bohr^2)  = 1.7187E-02
 Correlation time                 (steps)  = 2.0165E+00 +- 3.7140E-01
 Efficiency                  (au^-2 s^-1)  = 1.3149E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.625196539394
  Standard error                        +/-           0.033453956570

  Kinetic energy KEI (used in Total) (au) =          26.082796543272
  Standard error                        +/-           1.113447743778

  Kinetic energy TI                  (au) =          25.202745075719
  Standard error                        +/-           0.584483520243

  Kinetic energy FISQ                (au) =          24.322693608166
  Standard error                        +/-           0.296192539995

  Potential energy                   (au) =         -50.707993082666
  Standard error                        +/-           1.114659285750

  e-e interaction                    (au) =           7.535662523350
  Standard error                        +/-           0.080388461890

  e-n interaction                    (au) =         -58.243655606016
  Standard error                        +/-           1.149758016127

  Variance of local energy           (au) =           1.257175838093
  Standard error                        +/-           0.061787208769

  Maximum distance from origin       (au) =           7.667580131350


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.9444
 Acceptance ratio #2 <level 1>        (%)  =  52.6583
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.5833
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2000
 Diffusion constant #1           (Bohr^2)  = 3.0404E-02
 Diffusion constant #2           (Bohr^2)  = 1.7085E-02
 Correlation time                 (steps)  = 2.0079E+00 +- 5.4329E-01
 Efficiency                  (au^-2 s^-1)  = 2.0854E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.511079913012
  Standard error                        +/-           0.036892662200

  Kinetic energy KEI (used in Total) (au) =          20.845566629737
  Standard error                        +/-           0.809204981781

  Kinetic energy TI                  (au) =          22.457478297118
  Standard error                        +/-           0.435837756011

  Kinetic energy FISQ                (au) =          24.069389964499
  Standard error                        +/-           0.247702118151

  Potential energy                   (au) =         -45.356646542749
  Standard error                        +/-           0.809449110780

  e-e interaction                    (au) =           7.135774117980
  Standard error                        +/-           0.090846852123

  e-n interaction                    (au) =         -52.492420660730
  Standard error                        +/-           0.861364226964

  Variance of local energy           (au) =           1.194121979285
  Standard error                        +/-           0.064702952936

  Maximum distance from origin       (au) =          10.518381568207


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  52.8167
 Acceptance ratio #2 <level 1>        (%)  =  52.1333
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3389
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.8417
 Diffusion constant #1           (Bohr^2)  = 3.2875E-02
 Diffusion constant #2           (Bohr^2)  = 1.7052E-02
 Correlation time                 (steps)  = 1.9422E+00 +- 4.0661E-01
 Efficiency                  (au^-2 s^-1)  = 1.3596E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.582446104696
  Standard error                        +/-           0.038252363428

  Kinetic energy KEI (used in Total) (au) =          24.778624836247
  Standard error                        +/-           1.035306129940

  Kinetic energy TI                  (au) =          24.426706806558
  Standard error                        +/-           0.518421416437

  Kinetic energy FISQ                (au) =          24.074788776870
  Standard error                        +/-           0.155899168568

  Potential energy                   (au) =         -49.361070940943
  Standard error                        +/-           1.033622634054

  e-e interaction                    (au) =           7.228230155905
  Standard error                        +/-           0.090429640678

  e-n interaction                    (au) =         -56.589301096848
  Standard error                        +/-           1.077636374907

  Variance of local energy           (au) =           1.262387688785
  Standard error                        +/-           0.057066554934

  Maximum distance from origin       (au) =           8.796353331863


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  52.4778
 Acceptance ratio #2 <level 1>        (%)  =  51.6917
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.0111
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.3250
 Diffusion constant #1           (Bohr^2)  = 3.1689E-02
 Diffusion constant #2           (Bohr^2)  = 1.6813E-02
 Correlation time                 (steps)  = 2.2563E+00 +- 4.4906E-01
 Efficiency                  (au^-2 s^-1)  = 1.7776E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.562593872858
  Standard error                        +/-           0.034742628352

  Kinetic energy KEI (used in Total) (au) =          26.214432162549
  Standard error                        +/-           1.029361504132

  Kinetic energy TI                  (au) =          25.141535777560
  Standard error                        +/-           0.560572405055

  Kinetic energy FISQ                (au) =          24.068639392572
  Standard error                        +/-           0.351368914162

  Potential energy                   (au) =         -50.777026035406
  Standard error                        +/-           1.033630977930

  e-e interaction                    (au) =           7.223758776704
  Standard error                        +/-           0.083618422566

  e-n interaction                    (au) =         -58.000784812111
  Standard error                        +/-           1.061263437505

  Variance of local energy           (au) =           1.246685007669
  Standard error                        +/-           0.059247616260

  Maximum distance from origin       (au) =           8.911165117513


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  52.3333
 Acceptance ratio #2 <level 1>        (%)  =  52.0250
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.8389
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.7917
 Diffusion constant #1           (Bohr^2)  = 3.0974E-02
 Diffusion constant #2           (Bohr^2)  = 1.6038E-02
 Correlation time                 (steps)  = 1.9062E+00 +- 3.4893E-01
 Efficiency                  (au^-2 s^-1)  = 1.5256E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.494070613015
  Standard error                        +/-           0.032685786545

  Kinetic energy KEI (used in Total) (au) =          26.121591649770
  Standard error                        +/-           0.813332051292

  Kinetic energy TI                  (au) =          25.051359524239
  Standard error                        +/-           0.416679175385

  Kinetic energy FISQ                (au) =          23.981127398708
  Standard error                        +/-           0.184804125693

  Potential energy                   (au) =         -50.615662262785
  Standard error                        +/-           0.818925557536

  e-e interaction                    (au) =           7.128719201799
  Standard error                        +/-           0.074013739692

  e-n interaction                    (au) =         -57.744381464584
  Standard error                        +/-           0.843784155624

  Variance of local energy           (au) =           1.146240090576
  Standard error                        +/-           0.067456763939

  Maximum distance from origin       (au) =           8.064069318909


 Time taken in block    : : :        0.0300

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.564965458316 +/- 0.011419821556      No correction
 -24.564965458316 +/- 0.016091128608      Correlation time method
 -24.564965458316 +/- 0.014265358575      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -24.564965458316 +/-       0.014265358575
    stderr:      0.014265358575 +/-       0.001635004829
    errfac:      1.243949040846 +/-       0.142573541245
    N_corr:      1.547409216223 +/-       0.354708439763
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   1.146780E-02   2.294478E-04
            2   1.315375E-02   3.723421E-04
            4   1.430476E-02   5.731082E-04
            8   1.611283E-02   9.144100E-04
           16   1.696096E-02   1.365645E-03
           32   1.426536E-02   1.635005E-03  *** BEST ***
           64   1.308831E-02   2.149890E-03
          128   1.191284E-02   2.845174E-03
          256   1.699077E-02   6.097121E-03
          512   1.720328E-02   1.013219E-02
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 1.224910658326 +- 0.022632363571

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


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================
 PERFORMING OPTIMIZATION CALCULATION No. 2
 =========================================

 Energy minimization configuration
 =================================

 Energy minimization internal setup:
 ---------------------------------------------------
 Optimize                       :  energy
 Target function                :  energy + 3*error
 xi parameter for semiorthog.   :  1.000000
 Weights in corr. sampling      :  yes
 Matrix regularization          :  normalized basis
 H matrix manipulation          :  on
 ---------------------------------------------------

 There are 46 optimizable parameters.
 Will optimize all of them.

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 8
 Number of configurations per MPI process              : 1250
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of -29.016412536729050 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                46
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :           146 KiB
 Vectors of size C              :           175 KiB
 Matrices of size P^2           :           103 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:           425 KiB
 ---------------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 J1  2.1528549E+00*     2.5764666E+00* J2  3.0091852E+00*     3.0095757E+00*
    -8.48091098E-03     8.15393533E-04    -4.46434168E-04    -4.00433187E-04
    -2.42360449E-04    -1.55201109E-04    -1.01388970E-04    -8.69786905E-03
     1.38408296E-03    -5.95053440E-04    -5.13795654E-04    -2.60901536E-04
    -1.57702109E-04    -1.11309349E-04 J3  3.0000000E+00*     3.1289136E+00*
     3.0026179E+00*     3.0031026E+00*     2.95209359E-04     1.75187867E-04
    -5.05088431E-04     1.13264268E-04    -1.38723231E-04    -4.27374053E-05
     3.60580818E-04     9.00527004E-05     1.09651419E-04     9.97613967E-05
    -3.55131558E-04    -1.05312631E-04     1.06195990E-04    -8.89548889E-05
     3.31535185E-05    -1.06358147E-03     2.57372357E-05    -2.01785442E-05
     3.25980985E-04     2.41118778E-04    -4.79568174E-04     1.27563985E-04
    -2.70931910E-04    -1.90212169E-04
    [*] : shallow parameters

                      Energy (a.u.) : -24.564965458316060
                       Error (a.u.) : 1.1128617696032475E-002
                    Variance (a.u.) : 1.2384613182444717

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 J1  1.19356275E+00     1.60514793E+00 J2  3.34507160E+00     3.39212933E+00
    -1.04489100E-02     8.77388399E-04    -1.40238963E-03    -5.39122011E-04
    -8.56189272E-05    -8.39954748E-05    -1.49009827E-04    -1.01812403E-02
     2.77469258E-03    -4.36675780E-04    -1.45753132E-04    -5.70505045E-06
    -1.10843990E-04    -1.89387877E-04 J3  3.00000000E+00     1.38378947E+00
     2.95172613E+00     2.96167744E+00     1.78479795E-04     7.59087054E-05
    -3.14949677E-04     8.85863825E-05    -5.50688669E-05     3.32234812E-05
     2.45455957E-04     1.24438443E-05     3.03964473E-05    -1.50367525E-05
    -4.85329751E-04     1.00460424E-05     6.15994084E-05     1.18332520E-04
     2.28265279E-04    -6.82713848E-04    -9.80640337E-05    -4.29965867E-05
     3.38356711E-04     2.62002513E-04    -1.55303920E-05     1.74528759E-04
    -3.75278723E-05     3.39957814E-04

                      Energy (a.u.) : -24.617088484559261
                       Error (a.u.) : 9.6698863859792667E-003
                    Variance (a.u.) : 0.93506702717747170

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 J1  9.80767181E-01     1.23735306E+00 J2  3.48987077E+00     3.51521749E+00
    -1.17608109E-02    -5.04388397E-05    -2.25800562E-03    -6.13260904E-04
     7.93892229E-05     4.78088690E-05    -8.67388654E-05    -1.00256885E-02
     2.03289993E-03    -1.30296612E-03    -4.12687352E-04    -2.98778078E-06
    -5.28310484E-05    -1.47578957E-04 J3  3.00000000E+00     4.21649349E-01
     2.85748011E+00     2.91522426E+00     7.52232281E-05     1.49155295E-05
    -3.32861117E-04     9.47595485E-05    -4.40630171E-05     3.35011653E-05
     1.05859709E-04    -1.28736478E-05    -5.15409764E-05    -5.02615234E-05
    -8.02115518E-04    -9.70491042E-05     5.67520690E-05     1.21855669E-04
     2.05724126E-04     1.26894384E-04    -1.00165353E-04    -3.85353535E-05
     3.06882423E-04     2.72039721E-04    -2.36497377E-04     2.85155434E-04
     1.40722247E-04     5.92395798E-04

                      Energy (a.u.) : -24.623724339491197
                       Error (a.u.) : 8.2971051765520186E-003
                    Variance (a.u.) : 0.68841954310766318

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 J1  9.64430507E-01     1.17640818E+00 J2  3.52205877E+00     3.55754789E+00
    -1.18591358E-02    -2.10199076E-05    -2.22987939E-03    -5.56006553E-04
     9.86804517E-05     3.76956807E-05    -1.04155539E-04    -9.95317791E-03
     1.87499480E-03    -1.42152290E-03    -4.11509000E-04     1.95544158E-05
    -3.97198400E-05    -1.43717380E-04 J3  3.00000000E+00     1.15533884E+00
     2.76812097E+00     2.91140142E+00     3.35159713E-05    -1.56436827E-05
    -3.66676197E-04     8.08923145E-05    -6.12316218E-05    -3.77032782E-06
     5.49068608E-05    -1.87715509E-05    -7.64830968E-05    -7.17903953E-05
    -9.39700815E-04    -1.48721451E-04     3.68665221E-05     8.45542093E-05
     1.69713638E-04     1.26569127E-04    -1.07429115E-04    -5.01884223E-05
     2.97102179E-04     2.73654420E-04    -3.25852717E-04     3.12584684E-04
     1.78686247E-04     7.02090570E-04

                      Energy (a.u.) : -24.625014823535611
                       Error (a.u.) : 7.8635174993189408E-003
                    Variance (a.u.) : 0.61834907462095201

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 J1  9.49463878E-01     1.11126990E+00 J2  3.57296682E+00     3.60397676E+00
    -1.20852336E-02    -2.03880434E-05    -2.11267253E-03    -3.78065018E-04
     1.94099677E-04     6.18544932E-05    -1.09558722E-04    -9.84459547E-03
     1.78787879E-03    -1.51454334E-03    -3.76382568E-04     6.95617994E-05
    -8.53436090E-06    -1.29888458E-04 J3  3.00000000E+00     2.21597221E+00
     2.77826200E+00     2.91371366E+00    -4.08009115E-05    -6.83849156E-05
    -3.78635922E-04     6.51414938E-05    -5.98439211E-05    -7.35112079E-06
    -3.44932785E-05    -1.60873369E-05    -1.16493767E-04    -8.43123689E-05
    -1.17513231E-03    -2.19844319E-04     1.99159207E-05     5.57300936E-05
     1.21344049E-04     6.63589543E-04    -1.11976887E-04    -1.14670301E-04
     2.82888296E-04     2.58609915E-04    -4.85404379E-04     3.42870475E-04
     2.19687977E-04     7.73335043E-04

                      Energy (a.u.) : -24.624797568407864
                       Error (a.u.) : 7.4439975462045008E-003
                    Variance (a.u.) : 0.55413099467898630

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 5
 Parameters:
 J1  9.24198848E-01     1.02020298E+00 J2  3.67769328E+00     3.67371761E+00
    -1.27724727E-02    -2.69952460E-04    -2.09066485E-03    -1.66822724E-04
     3.28343541E-04     1.06891514E-04    -1.07128757E-04    -9.79646129E-03
     1.95019398E-03    -1.60386052E-03    -3.26582384E-04     1.30111567E-04
     3.47716994E-05    -1.05792059E-04 J3  3.00000000E+00     1.92311785E+00
     2.95622212E+00     2.95883510E+00    -1.36919722E-04    -1.50532687E-04
    -2.28977190E-04     3.51968860E-05    -1.52208820E-05    -1.98403926E-05
    -1.83021530E-04     2.68444326E-05    -1.94526557E-04    -6.20804357E-05
    -1.58257183E-03    -3.40780749E-04     3.16113598E-07     1.63609647E-05
     4.30466755E-06     3.04784810E-03    -9.35425950E-05    -1.47042632E-04
     2.70019980E-04     1.98648868E-04    -5.93998080E-04     3.54244323E-04
     2.70800051E-04     6.92245075E-04

                      Energy (a.u.) : -24.628934998830442
                       Error (a.u.) : 6.6548527513710905E-003
                    Variance (a.u.) : 0.44287065142431370

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 6
 Parameters:
 J1  9.24198848E-01     1.02020298E+00 J2  3.67769328E+00     3.67371761E+00
    -1.27724727E-02    -2.69952460E-04    -2.09066485E-03    -1.66822724E-04
     3.28343541E-04     1.06891514E-04    -1.07128757E-04    -9.79646129E-03
     1.95019398E-03    -1.60386052E-03    -3.26582384E-04     1.30111567E-04
     3.47716994E-05    -1.05792059E-04 J3  3.00000000E+00     1.92311785E+00
     2.95622212E+00     2.95883510E+00    -1.36919722E-04    -1.50532687E-04
    -2.28977190E-04     3.51968860E-05    -1.52208820E-05    -1.98403926E-05
    -1.83021530E-04     2.68444326E-05    -1.94526557E-04    -6.20804357E-05
    -1.58257183E-03    -3.40780749E-04     3.16113598E-07     1.63609647E-05
     4.30466755E-06     3.04784810E-03    -9.35425950E-05    -1.47042632E-04
     2.70019980E-04     1.98648868E-04    -5.93998080E-04     3.54244323E-04
     2.70800051E-04     6.92245075E-04

                      Energy (a.u.) : -24.628934998830442
                       Error (a.u.) : 6.6548527513710905E-003
                    Variance (a.u.) : 0.44287065142431370

 Criterion for convergence satisfied.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 3
 =========================================================


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  DTVMC #1:   2.0310E-01 (optimized)
  DTVMC #2:   1.1736E-01 (optimized)
 Done. [total CPU time: 0s]

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

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

 Starting VMC.

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

 Acceptance ratio #1 <level 1>        (%)  =  51.4095
 Acceptance ratio #2 <level 1>        (%)  =  51.6000
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.0810
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2929
 Diffusion constant #1           (Bohr^2)  = 3.1116E-02
 Diffusion constant #2           (Bohr^2)  = 1.8305E-02
 Correlation time                 (steps)  = 2.1846E+00 +- 4.4734E-01
 Efficiency                  (au^-2 s^-1)  = 4.1778E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.629490138275
  Standard error                        +/-           0.018352709013

  Kinetic energy KEI (used in Total) (au) =          24.259433885124
  Standard error                        +/-           0.758664452298

  Kinetic energy TI                  (au) =          24.442918220496
  Standard error                        +/-           0.404332737864

  Kinetic energy FISQ                (au) =          24.626402555868
  Standard error                        +/-           0.313911298901

  Potential energy                   (au) =         -48.888924023398
  Standard error                        +/-           0.760920510296

  e-e interaction                    (au) =           7.929835155121
  Standard error                        +/-           0.083594530740

  e-n interaction                    (au) =         -56.818759178519
  Standard error                        +/-           0.807056784958

  Variance of local energy           (au) =           0.365233585568
  Standard error                        +/-           0.029600924640

  Maximum distance from origin       (au) =           9.146629632930


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.1952
 Acceptance ratio #2 <level 1>        (%)  =  52.5714
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.0286
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.3286
 Diffusion constant #1           (Bohr^2)  = 3.1793E-02
 Diffusion constant #2           (Bohr^2)  = 1.7693E-02
 Correlation time                 (steps)  = 1.4352E+00 +- 2.1497E-01
 Efficiency                  (au^-2 s^-1)  = 6.8876E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.589278510459
  Standard error                        +/-           0.017792548374

  Kinetic energy KEI (used in Total) (au) =          22.793116068263
  Standard error                        +/-           0.613065256298

  Kinetic energy TI                  (au) =          23.442346106319
  Standard error                        +/-           0.307904928726

  Kinetic energy FISQ                (au) =          24.091576144375
  Standard error                        +/-           0.146811749225

  Potential energy                   (au) =         -47.382394578721
  Standard error                        +/-           0.616730497080

  e-e interaction                    (au) =           7.747797700165
  Standard error                        +/-           0.074979743306

  e-n interaction                    (au) =         -55.130192278887
  Standard error                        +/-           0.648986264364

  Variance of local energy           (au) =           0.337221455442
  Standard error                        +/-           0.022116980949

  Maximum distance from origin       (au) =          10.244284626513


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.3333
 Acceptance ratio #2 <level 1>        (%)  =  51.5857
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1286
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.3357
 Diffusion constant #1           (Bohr^2)  = 3.1398E-02
 Diffusion constant #2           (Bohr^2)  = 1.9414E-02
 Correlation time                 (steps)  = 1.7346E+00 +- 2.9601E-01
 Efficiency                  (au^-2 s^-1)  = 6.0791E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.610390170731
  Standard error                        +/-           0.018210700608

  Kinetic energy KEI (used in Total) (au) =          20.942159931443
  Standard error                        +/-           0.757211674935

  Kinetic energy TI                  (au) =          22.554913353431
  Standard error                        +/-           0.403671417092

  Kinetic energy FISQ                (au) =          24.167666775419
  Standard error                        +/-           0.146662461795

  Potential energy                   (au) =         -45.552550102174
  Standard error                        +/-           0.760599464166

  e-e interaction                    (au) =           7.795943188367
  Standard error                        +/-           0.076334514784

  e-n interaction                    (au) =         -53.348493290541
  Standard error                        +/-           0.792748386310

  Variance of local energy           (au) =           0.316105622950
  Standard error                        +/-           0.017969651359

  Maximum distance from origin       (au) =           7.665828135432


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  52.0952
 Acceptance ratio #2 <level 1>        (%)  =  51.7500
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.8143
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.4143
 Diffusion constant #1           (Bohr^2)  = 3.1155E-02
 Diffusion constant #2           (Bohr^2)  = 1.8703E-02
 Correlation time                 (steps)  = 1.5184E+00 +- 2.2357E-01
 Efficiency                  (au^-2 s^-1)  = 7.0892E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.582191130146
  Standard error                        +/-           0.016944825694

  Kinetic energy KEI (used in Total) (au) =          23.597538333543
  Standard error                        +/-           0.929175351725

  Kinetic energy TI                  (au) =          23.912311610835
  Standard error                        +/-           0.468927153077

  Kinetic energy FISQ                (au) =          24.227084888128
  Standard error                        +/-           0.146780714236

  Potential energy                   (au) =         -48.179729463689
  Standard error                        +/-           0.931599867469

  e-e interaction                    (au) =           7.702788780288
  Standard error                        +/-           0.073764108217

  e-n interaction                    (au) =         -55.882518243977
  Standard error                        +/-           0.956594919565

  Variance of local energy           (au) =           0.309670611715
  Standard error                        +/-           0.017149804918

  Maximum distance from origin       (au) =           7.515212904527


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.0714
 Acceptance ratio #2 <level 1>        (%)  =  51.7500
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7857
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.3857
 Diffusion constant #1           (Bohr^2)  = 3.3541E-02
 Diffusion constant #2           (Bohr^2)  = 1.7834E-02
 Correlation time                 (steps)  = 2.0964E+00 +- 4.3670E-01
 Efficiency                  (au^-2 s^-1)  = 5.0249E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.574597243879
  Standard error                        +/-           0.015695760959

  Kinetic energy KEI (used in Total) (au) =          22.374760148961
  Standard error                        +/-           0.700572954991

  Kinetic energy TI                  (au) =          23.323211668817
  Standard error                        +/-           0.361140971691

  Kinetic energy FISQ                (au) =          24.271663188674
  Standard error                        +/-           0.147791028927

  Potential energy                   (au) =         -46.949357392840
  Standard error                        +/-           0.700764905132

  e-e interaction                    (au) =           8.013310269357
  Standard error                        +/-           0.153519890547

  e-n interaction                    (au) =         -54.962667662197
  Standard error                        +/-           0.757200513540

  Variance of local energy           (au) =           0.316432811442
  Standard error                        +/-           0.018268571414

  Maximum distance from origin       (au) =           6.783286541797


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.3714
 Acceptance ratio #2 <level 1>        (%)  =  51.2500
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1048
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.8643
 Diffusion constant #1           (Bohr^2)  = 3.1952E-02
 Diffusion constant #2           (Bohr^2)  = 1.7203E-02
 Correlation time                 (steps)  = 2.1130E+00 +- 5.1675E-01
 Efficiency                  (au^-2 s^-1)  = 4.9555E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.576163935427
  Standard error                        +/-           0.017304343128

  Kinetic energy KEI (used in Total) (au) =          24.300658664235
  Standard error                        +/-           0.924862557788

  Kinetic energy TI                  (au) =          24.219954835087
  Standard error                        +/-           0.476428138248

  Kinetic energy FISQ                (au) =          24.139251005939
  Standard error                        +/-           0.183180045767

  Potential energy                   (au) =         -48.876822599663
  Standard error                        +/-           0.924709049244

  e-e interaction                    (au) =           7.578920569221
  Standard error                        +/-           0.074905484009

  e-n interaction                    (au) =         -56.455743168884
  Standard error                        +/-           0.954295917314

  Variance of local energy           (au) =           0.318336520505
  Standard error                        +/-           0.018330560514

  Maximum distance from origin       (au) =           8.170101498601


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.5000
 Acceptance ratio #2 <level 1>        (%)  =  51.6429
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.9810
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2286
 Diffusion constant #1           (Bohr^2)  = 3.1976E-02
 Diffusion constant #2           (Bohr^2)  = 1.9006E-02
 Correlation time                 (steps)  = 1.9617E+00 +- 3.3930E-01
 Efficiency                  (au^-2 s^-1)  = 5.0003E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.626473769351
  Standard error                        +/-           0.019423888291

  Kinetic energy KEI (used in Total) (au) =          33.664363765986
  Standard error                        +/-           2.818518742606

  Kinetic energy TI                  (au) =          28.991896630032
  Standard error                        +/-           1.415289031685

  Kinetic energy FISQ                (au) =          24.319429494079
  Standard error                        +/-           0.154662772962

  Potential energy                   (au) =         -58.290837535337
  Standard error                        +/-           2.825387335109

  e-e interaction                    (au) =           7.747687028515
  Standard error                        +/-           0.062202096124

  e-n interaction                    (au) =         -66.038524563852
  Standard error                        +/-           2.835858587905

  Variance of local energy           (au) =           0.339812269160
  Standard error                        +/-           0.022456571267

  Maximum distance from origin       (au) =           8.815037988101


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.4714
 Acceptance ratio #2 <level 1>        (%)  =  51.4714
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1571
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.1214
 Diffusion constant #1           (Bohr^2)  = 3.3671E-02
 Diffusion constant #2           (Bohr^2)  = 1.7569E-02
 Correlation time                 (steps)  = 1.8446E+00 +- 3.8196E-01
 Efficiency                  (au^-2 s^-1)  = 6.1869E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.588012108754
  Standard error                        +/-           0.017461436547

  Kinetic energy KEI (used in Total) (au) =          20.896714670598
  Standard error                        +/-           0.777952976565

  Kinetic energy TI                  (au) =          22.609525589837
  Standard error                        +/-           0.393915751388

  Kinetic energy FISQ                (au) =          24.322336509075
  Standard error                        +/-           0.187700523545

  Potential energy                   (au) =         -45.484726779352
  Standard error                        +/-           0.781626725578

  e-e interaction                    (au) =           7.602040807656
  Standard error                        +/-           0.073375734547

  e-n interaction                    (au) =         -53.086767587007
  Standard error                        +/-           0.803949536319

  Variance of local energy           (au) =           0.292083903458
  Standard error                        +/-           0.018519290506

  Maximum distance from origin       (au) =           7.721401700828


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.8429
 Acceptance ratio #2 <level 1>        (%)  =  52.1000
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.6476
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.7714
 Diffusion constant #1           (Bohr^2)  = 3.0494E-02
 Diffusion constant #2           (Bohr^2)  = 1.8903E-02
 Correlation time                 (steps)  = 1.9868E+00 +- 4.1337E-01
 Efficiency                  (au^-2 s^-1)  = 5.8226E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.563226020319
  Standard error                        +/-           0.016813534721

  Kinetic energy KEI (used in Total) (au) =          21.558518586665
  Standard error                        +/-           0.675595636711

  Kinetic energy TI                  (au) =          22.789135091629
  Standard error                        +/-           0.340025799959

  Kinetic energy FISQ                (au) =          24.019751596593
  Standard error                        +/-           0.116746281701

  Potential energy                   (au) =         -46.121744606984
  Standard error                        +/-           0.678886142369

  e-e interaction                    (au) =           7.648052409066
  Standard error                        +/-           0.083201990483

  e-n interaction                    (au) =         -53.769797016049
  Standard error                        +/-           0.718813479183

  Variance of local energy           (au) =           0.288142234015
  Standard error                        +/-           0.017501321970

  Maximum distance from origin       (au) =           6.510170141746


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  50.6095
 Acceptance ratio #2 <level 1>        (%)  =  51.7786
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.3429
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.3857
 Diffusion constant #1           (Bohr^2)  = 3.0819E-02
 Diffusion constant #2           (Bohr^2)  = 1.8763E-02
 Correlation time                 (steps)  = 1.7642E+00 +- 3.1411E-01
 Efficiency                  (au^-2 s^-1)  = 5.7397E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.589723084543
  Standard error                        +/-           0.019045853692

  Kinetic energy KEI (used in Total) (au) =          24.135412567416
  Standard error                        +/-           0.966520716284

  Kinetic energy TI                  (au) =          24.158398055008
  Standard error                        +/-           0.490824603059

  Kinetic energy FISQ                (au) =          24.181383542599
  Standard error                        +/-           0.140380500675

  Potential energy                   (au) =         -48.725135651960
  Standard error                        +/-           0.965888895024

  e-e interaction                    (au) =           7.972415248127
  Standard error                        +/-           0.097774885146

  e-n interaction                    (au) =         -56.697550900086
  Standard error                        +/-           1.010145343115

  Variance of local energy           (au) =           0.329170562491
  Standard error                        +/-           0.018119437941

  Maximum distance from origin       (au) =          10.241944030403


 Time taken in block    : : :        0.0300

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.592954611188 +/- 0.005609971302      No correction
 -24.592954611188 +/- 0.007659098911      Correlation time method
 -24.592954611188 +/- 0.008284150077      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -24.592954611188 +/-       0.008284150077
    stderr:      0.008284150077 +/-       0.000949476686
    errfac:      1.474062992597 +/-       0.168947741404
    N_corr:      2.172861706144 +/-       0.498079226572
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   5.619943E-03   1.124438E-04
            2   6.299923E-03   1.783315E-04
            4   6.701627E-03   2.684950E-04
            8   7.462635E-03   4.235078E-04
           16   8.179657E-03   6.586012E-04
           32   8.284150E-03   9.494767E-04  *** BEST ***
           64   8.654731E-03   1.421629E-03
          128   6.333075E-03   1.512545E-03
          256   5.839747E-03   2.095588E-03
          512   7.180649E-03   4.229173E-03
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 0.321220957675 +- 0.007254082202

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


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================
 PERFORMING OPTIMIZATION CALCULATION No. 3
 =========================================

 Energy minimization configuration
 =================================

 Energy minimization internal setup:
 ---------------------------------------------------
 Optimize                       :  energy
 Target function                :  energy + 3*error
 xi parameter for semiorthog.   :  1.000000
 Weights in corr. sampling      :  yes
 Matrix regularization          :  normalized basis
 H matrix manipulation          :  on
 ---------------------------------------------------

 There are 46 optimizable parameters.
 Will optimize all of them.

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 8
 Number of configurations per MPI process              : 1250
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of -26.867246155233694 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                46
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :           146 KiB
 Vectors of size C              :           175 KiB
 Matrices of size P^2           :           103 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:           425 KiB
 ---------------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 J1  9.2419885E-01*     1.0202030E+00* J2  3.6776933E+00*     3.6737176E+00*
    -1.27724727E-02    -2.69952460E-04    -2.09066485E-03    -1.66822724E-04
     3.28343541E-04     1.06891514E-04    -1.07128757E-04    -9.79646129E-03
     1.95019398E-03    -1.60386052E-03    -3.26582384E-04     1.30111567E-04
     3.47716994E-05    -1.05792059E-04 J3  3.0000000E+00*     1.9231179E+00*
     2.9562221E+00*     2.9588351E+00*    -1.36919722E-04    -1.50532687E-04
    -2.28977190E-04     3.51968860E-05    -1.52208820E-05    -1.98403926E-05
    -1.83021530E-04     2.68444326E-05    -1.94526557E-04    -6.20804357E-05
    -1.58257183E-03    -3.40780749E-04     3.16113598E-07     1.63609647E-05
     4.30466755E-06     3.04784810E-03    -9.35425950E-05    -1.47042632E-04
     2.70019980E-04     1.98648868E-04    -5.93998080E-04     3.54244323E-04
     2.70800051E-04     6.92245075E-04
    [*] : shallow parameters

                      Energy (a.u.) : -24.592954611188471
                       Error (a.u.) : 5.6857288601130538E-003
                    Variance (a.u.) : 0.32327512670722491

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 J1  1.16259159E+00     1.05601467E+00 J2  3.71907265E+00     3.70141246E+00
    -1.31398817E-02    -5.61614947E-05    -1.83215085E-03     8.24713439E-05
     4.58128444E-04     1.58261199E-04    -9.09794852E-05    -9.92631491E-03
     3.17807071E-03    -1.07142330E-03    -9.49263961E-05     2.03727770E-04
     6.18043567E-05    -9.28442931E-05 J3  3.00000000E+00     2.38974367E+00
     3.02311726E+00     3.09478138E+00    -1.51998996E-04    -1.51426556E-04
    -2.67001789E-04     3.04101371E-05    -2.67819134E-06     2.57766848E-05
    -2.27587666E-04     6.00671758E-05    -2.04219310E-04    -3.14048494E-05
    -1.70996763E-03    -3.63872434E-04    -1.64400139E-05    -3.94055727E-05
    -4.28672666E-06     3.76673786E-03    -1.18729359E-04    -2.24178765E-04
     2.58854772E-04     1.15926437E-04    -5.10326574E-04     2.91092992E-04
     2.48145154E-04     6.44132911E-04

                      Energy (a.u.) : -24.599278575712784
                       Error (a.u.) : 5.6218948060732868E-003
                    Variance (a.u.) : 0.31605701210553799

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 J1  1.23513386E+00     1.02076452E+00 J2  3.75751309E+00     3.72894529E+00
    -1.36783909E-02    -3.98895833E-05    -1.86015860E-03     1.05379763E-04
     4.68660709E-04     1.59432418E-04    -9.29448012E-05    -9.96697204E-03
     3.96542604E-03    -8.60097698E-04    -1.32109568E-05     2.09030592E-04
     5.76499344E-05    -9.34530546E-05 J3  3.00000000E+00     2.55898947E+00
     3.06142429E+00     3.18489116E+00    -1.47086576E-04    -1.45259169E-04
    -2.72145412E-04     2.99223223E-05     1.91513607E-06     2.29658902E-05
    -2.38594677E-04     9.78816027E-05    -1.93725712E-04    -3.01996680E-06
    -1.71594754E-03    -3.42338868E-04    -2.55066765E-05    -6.58023476E-05
     6.48954851E-06     4.25616481E-03    -1.16458527E-04    -2.09442517E-04
     2.40285388E-04     9.00034223E-05    -3.32737155E-04     2.80197102E-04
     1.99111104E-04     4.48563063E-04

                      Energy (a.u.) : -24.599985802258907
                       Error (a.u.) : 5.4787784999960247E-003
                    Variance (a.u.) : 0.30017013852018687

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 J1  1.26857955E+00     9.76836503E-01 J2  3.78827352E+00     3.75176722E+00
    -1.41112788E-02     1.82400552E-05    -1.89530638E-03     1.11409083E-04
     4.72249231E-04     1.60188513E-04    -9.35588552E-05    -9.91656211E-03
     4.63494708E-03    -7.00611382E-04     7.68556018E-05     2.22392171E-04
     5.52282693E-05    -9.47777814E-05 J3  3.00000000E+00     2.73689342E+00
     3.09639552E+00     3.24962691E+00    -1.44186677E-04    -1.44193376E-04
    -2.61564876E-04     2.61176374E-05     8.50135303E-06     1.88086884E-05
    -2.44091693E-04     1.23951557E-04    -1.85380706E-04     1.92374302E-05
    -1.69206111E-03    -3.22946719E-04    -3.48053175E-05    -9.29655898E-05
     1.02246445E-05     4.48341450E-03    -1.02891204E-04    -1.59379269E-04
     2.26249700E-04     6.76877460E-05    -2.58927593E-04     2.68552184E-04
     1.62881392E-04     4.17638752E-04

                      Energy (a.u.) : -24.600969367908494
                       Error (a.u.) : 5.3078441114831091E-003
                    Variance (a.u.) : 0.28173209111805919

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 J1  1.28759393E+00     9.36422068E-01 J2  3.81292388E+00     3.77123396E+00
    -1.44559956E-02     1.02483654E-04    -1.94135163E-03     1.09562098E-04
     4.74021885E-04     1.61668466E-04    -9.30664401E-05    -9.84904081E-03
     5.17272515E-03    -6.16485588E-04     1.44630144E-04     2.32458889E-04
     5.34486348E-05    -9.53834690E-05 J3  3.00000000E+00     2.90126825E+00
     3.12643410E+00     3.29986902E+00    -1.42842035E-04    -1.43669012E-04
    -2.49437680E-04     2.26689165E-05     1.33366243E-05     1.49376778E-05
    -2.46428521E-04     1.42877789E-04    -1.78064802E-04     3.76533328E-05
    -1.65059579E-03    -3.00890149E-04    -4.29692072E-05    -1.13230447E-04
     1.48844965E-05     4.59696584E-03    -8.95351248E-05    -1.14643240E-04
     2.15162636E-04     5.20188463E-05    -1.99150610E-04     2.61782466E-04
     1.32646899E-04     3.86642742E-04

                      Energy (a.u.) : -24.601697200490211
                       Error (a.u.) : 5.1597996030215646E-003
                    Variance (a.u.) : 0.26623531943341494

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 5
 Parameters:
 J1  1.29871002E+00     9.03547448E-01 J2  3.83318976E+00     3.78794059E+00
    -1.47375372E-02     2.09643523E-04    -1.99846513E-03     1.01992191E-04
     4.74260649E-04     1.63118043E-04    -9.22420792E-05    -9.77229800E-03
     5.62703191E-03    -5.70888991E-04     2.01992956E-04     2.41630657E-04
     5.25373580E-05    -9.53324306E-05 J3  3.00000000E+00     3.05944557E+00
     3.15228840E+00     3.33948262E+00    -1.42128065E-04    -1.42654055E-04
    -2.39013775E-04     2.00046403E-05     1.62363240E-05     1.23941839E-05
    -2.46730144E-04     1.56696707E-04    -1.71967180E-04     5.29485712E-05
    -1.60172837E-03    -2.79704439E-04    -5.00058503E-05    -1.28531350E-04
     1.86759705E-05     4.64216082E-03    -7.83774646E-05    -7.36007067E-05
     2.06340180E-04     3.93991756E-05    -1.52801185E-04     2.56231920E-04
     1.08631765E-04     3.66525671E-04

                      Energy (a.u.) : -24.602285834977959
                       Error (a.u.) : 5.0469988467431830E-003
                    Variance (a.u.) : 0.25472197359027021

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 6
 Parameters:
 J1  1.30536845E+00     8.78173775E-01 J2  3.85012140E+00     3.80319841E+00
    -1.49695478E-02     3.34451169E-04    -2.06438483E-03     9.13827823E-05
     4.73903238E-04     1.64582467E-04    -9.12498232E-05    -9.70099808E-03
     6.00601949E-03    -5.55654915E-04     2.49351241E-04     2.48721508E-04
     5.17006616E-05    -9.49644154E-05 J3  3.00000000E+00     3.21450388E+00
     3.17476130E+00     3.37196896E+00    -1.41649590E-04    -1.41000747E-04
    -2.30320023E-04     1.79543853E-05     1.77222498E-05     1.13146477E-05
    -2.45666174E-04     1.66734237E-04    -1.66932412E-04     6.57385266E-05
    -1.54977714E-03    -2.59604418E-04    -5.60002153E-05    -1.39518029E-04
     2.18150178E-05     4.64534873E-03    -6.96234597E-05    -3.69097053E-05
     1.99480381E-04     2.93505686E-05    -1.15327734E-04     2.51507729E-04
     8.91096040E-05     3.50823271E-04

                      Energy (a.u.) : -24.602754389433525
                       Error (a.u.) : 4.9659656443606474E-003
                    Variance (a.u.) : 0.24660814780970258

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 7
 Parameters:
 J1  1.30965623E+00     8.59112381E-01 J2  3.86451284E+00     3.81673640E+00
    -1.51635612E-02     4.75927465E-04    -2.13698493E-03     7.86548855E-05
     4.73098489E-04     1.65975221E-04    -9.01991207E-05    -9.63199925E-03
     6.32957564E-03    -5.59355771E-04     2.90000559E-04     2.54443650E-04
     5.10276165E-05    -9.42990941E-05 J3  3.00000000E+00     3.36777267E+00
     3.19460699E+00     3.39919114E+00    -1.41119429E-04    -1.38801424E-04
    -2.22625641E-04     1.63673588E-05     1.82051022E-05     1.11225482E-05
    -2.43723713E-04     1.73853719E-04    -1.62730175E-04     7.64123132E-05
    -1.49716695E-03    -2.40717033E-04    -6.10027387E-05    -1.47034210E-04
     2.42391221E-05     4.62266067E-03    -6.28750096E-05    -4.35140028E-06
     1.93833351E-04     2.10984935E-05    -8.43925143E-05     2.47261060E-04
     7.29824150E-05     3.37886175E-04

                      Energy (a.u.) : -24.603137722090167
                       Error (a.u.) : 4.9095535325171507E-003
                    Variance (a.u.) : 0.24103715888651631

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 8
 Parameters:
 J1  1.31246384E+00     8.44838549E-01 J2  3.87689464E+00     3.82943468E+00
    -1.53267513E-02     6.28735484E-04    -2.21513823E-03     6.47587569E-05
     4.72147989E-04     1.67327627E-04    -8.91266022E-05    -9.56965000E-03
     6.60385973E-03    -5.78295039E-04     3.24737917E-04     2.58620815E-04
     5.02283500E-05    -9.35247472E-05 J3  3.00000000E+00     3.51997893E+00
     3.21241320E+00     3.42274252E+00    -1.40434147E-04    -1.36124111E-04
    -2.15603105E-04     1.51493578E-05     1.80897010E-05     1.17006738E-05
    -2.41198904E-04     1.78793671E-04    -1.59143975E-04     8.53071192E-05
    -1.44517957E-03    -2.23160331E-04    -6.51597575E-05    -1.51930248E-04
     2.57593452E-05     4.58363153E-03    -5.77622824E-05     2.45111039E-05
     1.89222345E-04     1.44391176E-05    -5.86856852E-05     2.43412025E-04
     5.96910272E-05     3.27053056E-04

                      Energy (a.u.) : -24.603434778983154
                       Error (a.u.) : 4.8703808803935511E-003
                    Variance (a.u.) : 0.23720609920103064

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 9
 Parameters:
 J1  1.31447167E+00     8.34212990E-01 J2  3.88779792E+00     3.84130038E+00
    -1.54669361E-02     7.87709820E-04    -2.29889585E-03     4.98538643E-05
     4.71097696E-04     1.68637770E-04    -8.80505017E-05    -9.51128660E-03
     6.83804450E-03    -6.06863564E-04     3.55702378E-04     2.61835359E-04
     4.93772198E-05    -9.26759845E-05 J3  3.00000000E+00     3.67118328E+00
     3.22867718E+00     3.44353232E+00    -1.39523548E-04    -1.33113995E-04
    -2.09163316E-04     1.41333773E-05     1.74698142E-05     1.26821614E-05
    -2.38291844E-04     1.82042788E-04    -1.56011292E-04     9.26737701E-05
    -1.39466326E-03    -2.06863806E-04    -6.85831660E-05    -1.54759941E-04
     2.64676917E-05     4.53522114E-03    -5.39358448E-05     4.96563260E-05
     1.85332761E-04     8.98850034E-06    -3.72244874E-05     2.39771380E-04
     4.85655548E-05     3.17505386E-04

                      Energy (a.u.) : -24.603683649879130
                       Error (a.u.) : 4.8436310263259338E-003
                    Variance (a.u.) : 0.23460761519187220

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 10
 Parameters:
 J1  1.31587474E+00     8.26253558E-01 J2  3.89749435E+00     3.85228826E+00
    -1.55881945E-02     9.50997450E-04    -2.38730715E-03     3.42692509E-05
     4.70007808E-04     1.69909261E-04    -8.69785536E-05    -9.45455075E-03
     7.04089899E-03    -6.41657969E-04     3.84078199E-04     2.64452885E-04
     4.85633194E-05    -9.17385096E-05 J3  3.00000000E+00     3.82154500E+00
     3.24376353E+00     3.46221287E+00    -1.38422178E-04    -1.29871755E-04
    -2.03016045E-04     1.32726833E-05     1.65850808E-05     1.39726389E-05
    -2.35144239E-04     1.83973617E-04    -1.53202491E-04     9.87300582E-05
    -1.34609291E-03    -1.91806423E-04    -7.13820459E-05    -1.56022104E-04
     2.64026794E-05     4.48151920E-03    -5.11258765E-05     7.13621371E-05
     1.81924135E-04     4.46529363E-06    -1.92481953E-05     2.36276123E-04
     3.92380931E-05     3.08973363E-04

                      Energy (a.u.) : -24.603905347772375
                       Error (a.u.) : 4.8253607384076561E-003
                    Variance (a.u.) : 0.23284106255766082

 Exceeded maximum number of iterations.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 4
 =========================================================


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  DTVMC #1:   1.9825E-01 (optimized)
  DTVMC #2:   1.1987E-01 (optimized)
 Done. [total CPU time: 0s]

 Finding optimal inner loop length (500 additional moves).
  Optimized vmc_decorr_period: 6
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio #1 <level 1>        (%)  =  52.1111
 Acceptance ratio #2 <level 1>        (%)  =  51.9167
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.6667
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.3000
 Diffusion constant #1           (Bohr^2)  = 2.8388E-02
 Diffusion constant #2           (Bohr^2)  = 1.9320E-02
 Correlation time                 (steps)  = 2.5241E+00 +- 6.2004E-01
 Efficiency                  (au^-2 s^-1)  = 5.5950E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.653192279606
  Standard error                        +/-           0.015064166425

  Kinetic energy KEI (used in Total) (au) =          26.758159169592
  Standard error                        +/-           1.060549424225

  Kinetic energy TI                  (au) =          26.783474986339
  Standard error                        +/-           1.204066387300

  Kinetic energy FISQ                (au) =          26.808790803086
  Standard error                        +/-           2.177965825241

  Potential energy                   (au) =         -51.411351449198
  Standard error                        +/-           1.062821829091

  e-e interaction                    (au) =           7.649738290737
  Standard error                        +/-           0.080579668341

  e-n interaction                    (au) =         -59.061089739934
  Standard error                        +/-           1.095592805485

  Variance of local energy           (au) =           0.236025823373
  Standard error                        +/-           0.017994082645

  Maximum distance from origin       (au) =           7.083495583190


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  52.0167
 Acceptance ratio #2 <level 1>        (%)  =  51.8250
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.4167
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.4917
 Diffusion constant #1           (Bohr^2)  = 3.1677E-02
 Diffusion constant #2           (Bohr^2)  = 1.9409E-02
 Correlation time                 (steps)  = 2.9214E+00 +- 6.5361E-01
 Efficiency                  (au^-2 s^-1)  = 4.3258E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.614724587188
  Standard error                        +/-           0.016202869842

  Kinetic energy KEI (used in Total) (au) =          27.534283818426
  Standard error                        +/-           1.088898110971

  Kinetic energy TI                  (au) =          25.843607084895
  Standard error                        +/-           0.545382513728

  Kinetic energy FISQ                (au) =          24.152930351365
  Standard error                        +/-           0.114937017250

  Potential energy                   (au) =         -52.149008405613
  Standard error                        +/-           1.090631531042

  e-e interaction                    (au) =           7.462440006215
  Standard error                        +/-           0.074727796085

  e-n interaction                    (au) =         -59.611448411829
  Standard error                        +/-           1.098126863745

  Variance of local energy           (au) =           0.263760202851
  Standard error                        +/-           0.018281550935

  Maximum distance from origin       (au) =           9.088127209335


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  52.3056
 Acceptance ratio #2 <level 1>        (%)  =  51.7917
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.8833
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.4583
 Diffusion constant #1           (Bohr^2)  = 3.2267E-02
 Diffusion constant #2           (Bohr^2)  = 1.9225E-02
 Correlation time                 (steps)  = 2.8990E+00 +- 6.6505E-01
 Efficiency                  (au^-2 s^-1)  = 5.8012E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.623955040507
  Standard error                        +/-           0.016035772409

  Kinetic energy KEI (used in Total) (au) =          25.480671044757
  Standard error                        +/-           1.137482608938

  Kinetic energy TI                  (au) =          25.102292447488
  Standard error                        +/-           0.623150502529

  Kinetic energy FISQ                (au) =          24.723913850219
  Standard error                        +/-           0.383030565194

  Potential energy                   (au) =         -50.104626085264
  Standard error                        +/-           1.135464667148

  e-e interaction                    (au) =           7.680561794523
  Standard error                        +/-           0.101259859604

  e-n interaction                    (au) =         -57.785187879787
  Standard error                        +/-           1.171537156728

  Variance of local energy           (au) =           0.297329634353
  Standard error                        +/-           0.021684210741

  Maximum distance from origin       (au) =           7.788418211342


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  52.2667
 Acceptance ratio #2 <level 1>        (%)  =  51.5333
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.8611
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.8750
 Diffusion constant #1           (Bohr^2)  = 3.0926E-02
 Diffusion constant #2           (Bohr^2)  = 2.0027E-02
 Correlation time                 (steps)  = 1.7977E+00 +- 3.1079E-01
 Efficiency                  (au^-2 s^-1)  = 1.3095E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.591491369317
  Standard error                        +/-           0.013338254673

  Kinetic energy KEI (used in Total) (au) =          22.628298265155
  Standard error                        +/-           0.658292609842

  Kinetic energy TI                  (au) =          23.469578113412
  Standard error                        +/-           0.337881559177

  Kinetic energy FISQ                (au) =          24.310857961669
  Standard error                        +/-           0.158986903680

  Potential energy                   (au) =         -47.219789634472
  Standard error                        +/-           0.655175296014

  e-e interaction                    (au) =           7.648474193939
  Standard error                        +/-           0.087750040216

  e-n interaction                    (au) =         -54.868263828411
  Standard error                        +/-           0.675601796974

  Variance of local energy           (au) =           0.212388250692
  Standard error                        +/-           0.014563301350

  Maximum distance from origin       (au) =           6.817383516647


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  52.3167
 Acceptance ratio #2 <level 1>        (%)  =  51.4417
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.8056
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.8750
 Diffusion constant #1           (Bohr^2)  = 3.2570E-02
 Diffusion constant #2           (Bohr^2)  = 1.8842E-02
 Correlation time                 (steps)  = 1.9251E+00 +- 4.1552E-01
 Efficiency                  (au^-2 s^-1)  = 9.8372E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.687332338110
  Standard error                        +/-           0.015906141381

  Kinetic energy KEI (used in Total) (au) =          28.864975548211
  Standard error                        +/-           1.064752931811

  Kinetic energy TI                  (au) =          26.700820797084
  Standard error                        +/-           0.532048632179

  Kinetic energy FISQ                (au) =          24.536666045956
  Standard error                        +/-           0.189370229175

  Potential energy                   (au) =         -53.552307886321
  Standard error                        +/-           1.066184973887

  e-e interaction                    (au) =           7.801248685158
  Standard error                        +/-           0.099588432755

  e-n interaction                    (au) =         -61.353556571479
  Standard error                        +/-           1.107281822492

  Variance of local energy           (au) =           0.264020519488
  Standard error                        +/-           0.021246358802

  Maximum distance from origin       (au) =           7.146399084225


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  51.5722
 Acceptance ratio #2 <level 1>        (%)  =  51.3333
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1611
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.8250
 Diffusion constant #1           (Bohr^2)  = 3.1252E-02
 Diffusion constant #2           (Bohr^2)  = 1.8281E-02
 Correlation time                 (steps)  = 1.7120E+00 +- 3.1102E-01
 Efficiency                  (au^-2 s^-1)  = 1.1729E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.575205256777
  Standard error                        +/-           0.015748954540

  Kinetic energy KEI (used in Total) (au) =          30.331012947745
  Standard error                        +/-           1.203559968943

  Kinetic energy TI                  (au) =          27.289677224245
  Standard error                        +/-           0.606314128976

  Kinetic energy FISQ                (au) =          24.248341500744
  Standard error                        +/-           0.158220102080

  Potential energy                   (au) =         -54.906218204521
  Standard error                        +/-           1.207256187282

  e-e interaction                    (au) =           7.896545584743
  Standard error                        +/-           0.089844236415

  e-n interaction                    (au) =         -62.802763789264
  Standard error                        +/-           1.233445376465

  Variance of local energy           (au) =           0.249017053677
  Standard error                        +/-           0.020941235979

  Maximum distance from origin       (au) =           8.003669767955


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  51.5833
 Acceptance ratio #2 <level 1>        (%)  =  51.3083
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.9056
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.8250
 Diffusion constant #1           (Bohr^2)  = 3.0351E-02
 Diffusion constant #2           (Bohr^2)  = 1.9751E-02
 Correlation time                 (steps)  = 2.0665E+00 +- 5.2361E-01
 Efficiency                  (au^-2 s^-1)  = 5.6665E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.634862145622
  Standard error                        +/-           0.018665468087

  Kinetic energy KEI (used in Total) (au) =          20.732032338464
  Standard error                        +/-           0.542351004210

  Kinetic energy TI                  (au) =          22.798154786195
  Standard error                        +/-           0.315980620032

  Kinetic energy FISQ                (au) =          24.864277233927
  Standard error                        +/-           0.312832413054

  Potential energy                   (au) =         -45.366894484086
  Standard error                        +/-           0.544577211262

  e-e interaction                    (au) =           7.665213558046
  Standard error                        +/-           0.063740275684

  e-n interaction                    (au) =         -53.032108042132
  Standard error                        +/-           0.567229062757

  Variance of local energy           (au) =           0.284649818154
  Standard error                        +/-           0.034477828174

  Maximum distance from origin       (au) =           6.834623863513


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.3944
 Acceptance ratio #2 <level 1>        (%)  =  51.1417
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.8500
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.6583
 Diffusion constant #1           (Bohr^2)  = 3.1445E-02
 Diffusion constant #2           (Bohr^2)  = 1.9574E-02
 Correlation time                 (steps)  = 1.7484E+00 +- 3.2881E-01
 Efficiency                  (au^-2 s^-1)  = 7.2493E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.629921350542
  Standard error                        +/-           0.015391719836

  Kinetic energy KEI (used in Total) (au) =          24.795381636754
  Standard error                        +/-           0.836039634428

  Kinetic energy TI                  (au) =          24.658331076006
  Standard error                        +/-           0.428365100540

  Kinetic energy FISQ                (au) =          24.521280515257
  Standard error                        +/-           0.229558566180

  Potential energy                   (au) =         -49.425302987296
  Standard error                        +/-           0.837024008137

  e-e interaction                    (au) =           7.834723292182
  Standard error                        +/-           0.077531361839

  e-n interaction                    (au) =         -57.260026279477
  Standard error                        +/-           0.851697914382

  Variance of local energy           (au) =           0.262982243156
  Standard error                        +/-           0.027601171160

  Maximum distance from origin       (au) =           7.085151527224


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.9333
 Acceptance ratio #2 <level 1>        (%)  =  51.3167
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.5556
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.8083
 Diffusion constant #1           (Bohr^2)  = 3.2694E-02
 Diffusion constant #2           (Bohr^2)  = 1.9846E-02
 Correlation time                 (steps)  = 1.8990E+00 +- 3.3491E-01
 Efficiency                  (au^-2 s^-1)  = 9.5328E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.624831178340
  Standard error                        +/-           0.017657314010

  Kinetic energy KEI (used in Total) (au) =          27.409728844378
  Standard error                        +/-           0.789359324857

  Kinetic energy TI                  (au) =          25.861311539103
  Standard error                        +/-           0.389774150422

  Kinetic energy FISQ                (au) =          24.312894233828
  Standard error                        +/-           0.201836855574

  Potential energy                   (au) =         -52.034560022718
  Standard error                        +/-           0.792124575224

  e-e interaction                    (au) =           7.401358472135
  Standard error                        +/-           0.064381024818

  e-n interaction                    (au) =         -59.435918494853
  Standard error                        +/-           0.822314371513

  Variance of local energy           (au) =           0.276221941000
  Standard error                        +/-           0.020615645920

  Maximum distance from origin       (au) =           9.442983859533


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  52.4944
 Acceptance ratio #2 <level 1>        (%)  =  50.6417
 Acceptance ratio #1 <levels 1-2>     (%)  =  51.0333
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.2083
 Diffusion constant #1           (Bohr^2)  = 3.1718E-02
 Diffusion constant #2           (Bohr^2)  = 1.8759E-02
 Correlation time                 (steps)  = 2.1283E+00 +- 3.9153E-01
 Efficiency                  (au^-2 s^-1)  = 8.7825E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.625472014321
  Standard error                        +/-           0.017931126517

  Kinetic energy KEI (used in Total) (au) =          26.336677120269
  Standard error                        +/-           0.718918653327

  Kinetic energy TI                  (au) =          25.320556278953
  Standard error                        +/-           0.386530303308

  Kinetic energy FISQ                (au) =          24.304435437638
  Standard error                        +/-           0.253834747481

  Potential energy                   (au) =         -50.962149134589
  Standard error                        +/-           0.721695762590

  e-e interaction                    (au) =           7.431687278209
  Standard error                        +/-           0.067090559279

  e-n interaction                    (au) =         -58.393836412798
  Standard error                        +/-           0.754785005894

  Variance of local energy           (au) =           0.267486975931
  Standard error                        +/-           0.024859402402

  Maximum distance from origin       (au) =           7.790049419598


 Time taken in block    : : :        0.0200

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.626098756033 +/- 0.005148089436      No correction
 -24.626098756033 +/- 0.007569883660      Correlation time method
 -24.626098756033 +/- 0.008322457835      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -24.626098756033 +/-       0.008322457835
    stderr:      0.008322457835 +/-       0.000953867278
    errfac:      1.603692029148 +/-       0.183804998560
    N_corr:      2.571828124351 +/-       0.589533222216
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   5.189561E-03   1.038328E-04
            2   5.906322E-03   1.671898E-04
            4   6.479294E-03   2.595874E-04
            8   6.988145E-03   3.965803E-04
           16   7.581274E-03   6.104212E-04
           32   8.322458E-03   9.538673E-04  *** BEST ***
           64   8.182631E-03   1.344081E-03
          128   7.357416E-03   1.757191E-03
          256   3.491605E-03   1.252959E-03
          512   2.137657E-03   1.259012E-03
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 0.261388246267 +- 0.007675727574

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


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================
 PERFORMING OPTIMIZATION CALCULATION No. 4
 =========================================

 Energy minimization configuration
 =================================

 Energy minimization internal setup:
 ---------------------------------------------------
 Optimize                       :  energy
 Target function                :  energy + 3*error
 xi parameter for semiorthog.   :  1.000000
 Weights in corr. sampling      :  yes
 Matrix regularization          :  normalized basis
 H matrix manipulation          :  on
 ---------------------------------------------------

 There are 46 optimizable parameters.
 Will optimize all of them.

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 8
 Number of configurations per MPI process              : 1250
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of -26.684406061107236 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                46
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :           146 KiB
 Vectors of size C              :           175 KiB
 Matrices of size P^2           :           103 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:           425 KiB
 ---------------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 J1  1.3158747E+00*     8.2625356E-01* J2  3.8974944E+00*     3.8522883E+00*
    -1.55881945E-02     9.50997450E-04    -2.38730715E-03     3.42692509E-05
     4.70007808E-04     1.69909261E-04    -8.69785536E-05    -9.45455075E-03
     7.04089899E-03    -6.41657969E-04     3.84078199E-04     2.64452885E-04
     4.85633194E-05    -9.17385096E-05 J3  3.0000000E+00*     3.8215450E+00*
     3.2437635E+00*     3.4622129E+00*    -1.38422178E-04    -1.29871755E-04
    -2.03016045E-04     1.32726833E-05     1.65850808E-05     1.39726389E-05
    -2.35144239E-04     1.83973617E-04    -1.53202491E-04     9.87300582E-05
    -1.34609291E-03    -1.91806423E-04    -7.13820459E-05    -1.56022104E-04
     2.64026794E-05     4.48151920E-03    -5.11258765E-05     7.13621371E-05
     1.81924135E-04     4.46529363E-06    -1.92481953E-05     2.36276123E-04
     3.92380931E-05     3.08973363E-04
    [*] : shallow parameters

                      Energy (a.u.) : -24.626098756032768
                       Error (a.u.) : 5.1457682626861725E-003
                    Variance (a.u.) : 0.26478931013268270

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 J1  1.27326083E+00     8.29493806E-01 J2  3.95071776E+00     3.88787315E+00
    -1.56664140E-02     2.02628401E-03    -3.18926177E-03    -2.03656711E-04
     4.25644269E-04     1.69548091E-04    -8.51674460E-05    -8.70931937E-03
     6.95546540E-03    -1.12702559E-03     4.65985850E-04     2.53736683E-04
     4.04380449E-05    -8.60010108E-05 J3  3.00000000E+00     4.59919877E+00
     3.30563719E+00     3.51431760E+00    -1.08369065E-04    -9.23423293E-05
    -1.39924446E-04     2.84520746E-05     1.00238911E-05     3.66969530E-05
    -2.08912513E-04     1.69057218E-04    -1.41263381E-04     1.08070162E-04
    -1.08008231E-03    -1.29354766E-04    -9.10134079E-05    -1.55126999E-04
    -5.33045363E-06     4.19966619E-03    -5.20202100E-05     4.12611768E-05
     1.64506109E-04     3.22528233E-05    -1.36256553E-05     2.01168115E-04
    -1.33666449E-05     2.60083706E-04

                      Energy (a.u.) : -24.631104079083279
                       Error (a.u.) : 5.2000787525780601E-003
                    Variance (a.u.) : 0.27040819033013791

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 J1  1.28038673E+00     8.25339193E-01 J2  4.00784578E+00     3.94834775E+00
    -1.54606987E-02     2.97651600E-03    -3.78510596E-03    -3.10148816E-04
     4.24714822E-04     1.81679967E-04    -7.85585509E-05    -8.39844329E-03
     7.19858955E-03    -1.52493979E-03     4.64695914E-04     2.11783962E-04
     3.39128001E-05    -7.31487436E-05 J3  3.00000000E+00     5.48727115E+00
     3.38964666E+00     3.57411831E+00    -9.27318764E-05    -7.57047588E-05
    -9.30546236E-05     2.06378998E-05    -1.78188845E-06     2.90375407E-05
    -1.87191930E-04     1.49447864E-04    -1.26031923E-04     1.15742367E-04
    -8.94131143E-04    -8.43429287E-05    -9.32015620E-05    -1.32745189E-04
    -1.69263223E-05     3.89072429E-03    -4.64686832E-05     8.65295039E-05
     1.61046431E-04     4.53671999E-05    -2.58458859E-05     1.74193618E-04
    -1.96437744E-06     2.30542342E-04

                      Energy (a.u.) : -24.632735410185635
                       Error (a.u.) : 5.1999241215574133E-003
                    Variance (a.u.) : 0.27039210869954639

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 J1  1.28821217E+00     8.19352469E-01 J2  4.05771810E+00     4.00729083E+00
    -1.53017718E-02     3.73247051E-03    -4.32402289E-03    -4.00184612E-04
     4.17734897E-04     1.88299144E-04    -7.36931001E-05    -8.04962244E-03
     7.50239155E-03    -1.79197983E-03     4.91909416E-04     1.80033886E-04
     2.85004665E-05    -6.27680461E-05 J3  3.00000000E+00     6.39214612E+00
     3.46874890E+00     3.63161498E+00    -7.93281737E-05    -6.05154207E-05
    -6.22922138E-05     1.48229116E-05    -8.11545383E-06     2.58691073E-05
    -1.69085419E-04     1.33378319E-04    -1.10789392E-04     1.16449561E-04
    -7.60210892E-04    -5.62820760E-05    -9.15109886E-05    -1.08295085E-04
    -2.46475503E-05     3.62719719E-03    -4.55854610E-05     9.99508261E-05
     1.55692063E-04     5.15635584E-05    -2.66541404E-05     1.51327859E-04
     5.20859084E-06     1.91066159E-04

                      Energy (a.u.) : -24.633600299839483
                       Error (a.u.) : 5.1891518304367640E-003
                    Variance (a.u.) : 0.26927296719325222

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 J1  1.29676494E+00     8.12804286E-01 J2  4.10243888E+00     4.06362118E+00
    -1.51869203E-02     4.34960000E-03    -4.77495371E-03    -4.70041815E-04
     4.06174451E-04     1.91451383E-04    -6.90660022E-05    -7.72581820E-03
     7.73177829E-03    -2.01508659E-03     5.20015313E-04     1.51836923E-04
     2.34458942E-05    -5.42561518E-05 J3  3.00000000E+00     7.30339690E+00
     3.54327456E+00     3.68633048E+00    -6.86142683E-05    -4.86632887E-05
    -4.16191117E-05     9.60362208E-06    -1.07335744E-05     2.03726671E-05
    -1.53696292E-04     1.19422572E-04    -9.79306826E-05     1.14323168E-04
    -6.56917599E-04    -3.69918383E-05    -8.83609208E-05    -8.50125435E-05
    -2.96206615E-05     3.38962087E-03    -4.31492003E-05     9.92868834E-05
     1.50987618E-04     5.51695736E-05    -2.69292589E-05     1.33226302E-04
     1.01103089E-05     1.61376575E-04

                      Energy (a.u.) : -24.634366789594083
                       Error (a.u.) : 5.1840820689787832E-003
                    Variance (a.u.) : 0.26874706897907341

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 5
 Parameters:
 J1  1.30437263E+00     8.07177781E-01 J2  4.14157970E+00     4.12004740E+00
    -1.51083325E-02     4.87381488E-03    -5.14125949E-03    -5.23039908E-04
     3.89802332E-04     1.91198955E-04    -6.48523491E-05    -7.40153117E-03
     7.90284823E-03    -2.21767476E-03     5.43786345E-04     1.26845481E-04
     1.91562767E-05    -4.71326527E-05 J3  3.00000000E+00     8.20614522E+00
     3.61250099E+00     3.73725258E+00    -6.00423604E-05    -3.90916005E-05
    -2.92310038E-05     5.84650030E-06    -1.06978211E-05     1.60004989E-05
    -1.40638552E-04     1.07354804E-04    -8.70444228E-05     1.10820140E-04
    -5.75817162E-04    -2.39672444E-05    -8.45361943E-05    -6.46547083E-05
    -3.35105065E-05     3.17815452E-03    -3.98423257E-05     8.78343685E-05
     1.46335340E-04     5.70058534E-05    -2.68226420E-05     1.18801285E-04
     1.36638661E-05     1.37859330E-04

                      Energy (a.u.) : -24.634952885183058
                       Error (a.u.) : 5.1814712482745919E-003
                    Variance (a.u.) : 0.26847644296696255

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 6
 Parameters:
 J1  1.31100319E+00     8.02691879E-01 J2  4.17582750E+00     4.17246262E+00
    -1.50595636E-02     5.31913077E-03    -5.43924155E-03    -5.62512046E-04
     3.70439330E-04     1.88833755E-04    -6.07139464E-05    -7.08561308E-03
     8.04469704E-03    -2.39392062E-03     5.66647930E-04     1.05685280E-04
     1.57243845E-05    -4.11670373E-05 J3  3.00000000E+00     9.09590450E+00
     3.67705687E+00     3.78472158E+00    -5.32719456E-05    -3.16585773E-05
    -2.22050446E-05     3.00373643E-06    -9.22024944E-06     1.16379067E-05
    -1.29348690E-04     9.70957901E-05    -7.79570814E-05     1.06682042E-04
    -5.10818205E-04    -1.47065478E-05    -8.05079118E-05    -4.75213944E-05
    -3.60382863E-05     2.98851978E-03    -3.56830346E-05     7.16191458E-05
     1.41825015E-04     5.76349015E-05    -2.50484265E-05     1.07088081E-04
     1.51777128E-05     1.19842237E-04

                      Energy (a.u.) : -24.635540124758105
                       Error (a.u.) : 5.1831701024125038E-003
                    Variance (a.u.) : 0.26865252310542842

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 7
 Parameters:
 J1  1.31595484E+00     7.98749297E-01 J2  4.20551560E+00     4.22515845E+00
    -1.50383055E-02     5.69472000E-03    -5.68160510E-03    -5.88744192E-04
     3.49518895E-04     1.84813809E-04    -5.67600116E-05    -6.78905991E-03
     8.13859254E-03    -2.55159350E-03     5.87487065E-04     8.72101175E-05
     1.27871292E-05    -3.62040770E-05 J3  3.00000000E+00     9.97048899E+00
     3.73775999E+00     3.82900704E+00    -4.80344503E-05    -2.57387155E-05
    -1.91345134E-05     8.90867849E-07    -7.15246955E-06     8.50642523E-06
    -1.19632782E-04     8.83079807E-05    -7.01825695E-05     1.02281883E-04
    -4.57605986E-04    -8.08349819E-06    -7.65437553E-05    -3.34211020E-05
    -3.76189741E-05     2.81659046E-03    -3.15943331E-05     5.23907213E-05
     1.37788062E-04     5.77300762E-05    -2.35949166E-05     9.74413427E-05
     1.65424490E-05     1.04935210E-04

                      Energy (a.u.) : -24.636034360019032
                       Error (a.u.) : 5.1856042768777984E-003
                    Variance (a.u.) : 0.26890491716373316

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 8
 Parameters:
 J1  1.32042459E+00     7.95633461E-01 J2  4.23173062E+00     4.27689280E+00
    -1.50533449E-02     5.99884154E-03    -5.88059678E-03    -6.04858302E-04
     3.27040073E-04     1.79232947E-04    -5.31091420E-05    -6.51010335E-03
     8.20143279E-03    -2.69402267E-03     6.05671392E-04     7.10468716E-05
     1.04013515E-05    -3.19618149E-05 J3  3.00000000E+00     1.08285145E+01
     3.79465969E+00     3.87104747E+00    -4.35111294E-05    -2.08365880E-05
    -1.79709805E-05    -5.87522620E-07    -4.95596828E-06     6.02509636E-06
    -1.11250402E-04     8.05665391E-05    -6.37430179E-05     9.77725206E-05
    -4.13247822E-04    -3.41287110E-06    -7.28079895E-05    -2.18774353E-05
    -3.84165692E-05     2.65943996E-03    -2.77002744E-05     3.31223243E-05
     1.34097886E-04     5.75222838E-05    -2.25720099E-05     8.94419950E-05
     1.78437176E-05     9.26890987E-05

                      Energy (a.u.) : -24.636456681339880
                       Error (a.u.) : 5.1910880735320537E-003
                    Variance (a.u.) : 0.26947395387166723

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 9
 Parameters:
 J1  1.32561419E+00     7.93422613E-01 J2  4.25486647E+00     4.32947378E+00
    -1.50911721E-02     6.25705474E-03    -6.04809401E-03    -6.13423296E-04
     3.03936289E-04     1.72671079E-04    -4.97200753E-05    -6.25503257E-03
     8.23302210E-03    -2.81845631E-03     6.21715145E-04     5.65274139E-05
     8.37697660E-06    -2.82861777E-05 J3  3.00000000E+00     1.16700619E+01
     3.84877134E+00     3.91066763E+00    -3.96036213E-05    -1.68530774E-05
    -1.77340776E-05    -1.55802333E-06    -2.74773465E-06     3.83880860E-06
    -1.04049438E-04     7.38753654E-05    -5.82503380E-05     9.32815223E-05
    -3.75676856E-04    -1.42158006E-07    -6.92607135E-05    -1.24975205E-05
    -3.84823972E-05     2.51547420E-03    -2.43611171E-05     1.45036128E-05
     1.30905415E-04     5.70512574E-05    -2.16615507E-05     8.26337403E-05
     1.87014865E-05     8.24088587E-05

                      Energy (a.u.) : -24.636829670687206
                       Error (a.u.) : 5.1982045689650596E-003
                    Variance (a.u.) : 0.27021330740809224

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 10
 Parameters:
 J1  1.32937275E+00     7.91625787E-01 J2  4.27535719E+00     4.37961316E+00
    -1.51449711E-02     6.47473674E-03    -6.19211718E-03    -6.14388075E-04
     2.81314572E-04     1.65479390E-04    -4.66481883E-05    -6.01074924E-03
     8.24995228E-03    -2.92794899E-03     6.36331634E-04     4.39571396E-05
     6.89912112E-06    -2.49755303E-05 J3  3.00000000E+00     1.24886854E+01
     3.90037201E+00     3.94709662E+00    -3.62956965E-05    -1.36189333E-05
    -1.81317240E-05    -2.28008805E-06    -7.69518522E-07     1.94954719E-06
    -9.77861877E-05     6.79772582E-05    -5.35304761E-05     8.89828178E-05
    -3.43564111E-04     2.07221941E-06    -6.58263268E-05    -4.96496288E-06
    -3.81459659E-05     2.38382302E-03    -2.12414682E-05    -4.18432113E-06
     1.27888260E-04     5.64202257E-05    -2.00834106E-05     7.67938796E-05
     1.90217085E-05     7.38928200E-05

                      Energy (a.u.) : -24.637168764777446
                       Error (a.u.) : 5.2033757822366614E-003
                    Variance (a.u.) : 0.27075119531166991

 Exceeded maximum number of iterations.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 5
 =========================================================


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  DTVMC #1:   1.9946E-01 (optimized)
  DTVMC #2:   1.1938E-01 (optimized)
 Done. [total CPU time: 0s]

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

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

 Starting VMC.

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

 Acceptance ratio #1 <level 1>        (%)  =  51.6333
 Acceptance ratio #2 <level 1>        (%)  =  50.5643
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7571
 Acceptance ratio #2 <levels 1-2>     (%)  =  48.7000
 Diffusion constant #1           (Bohr^2)  = 3.0023E-02
 Diffusion constant #2           (Bohr^2)  = 1.8947E-02
 Correlation time                 (steps)  = 1.8858E+00 +- 3.0516E-01
 Efficiency                  (au^-2 s^-1)  = 9.6528E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.612127926402
  Standard error                        +/-           0.016698763920

  Kinetic energy KEI (used in Total) (au) =          21.625516025049
  Standard error                        +/-           0.559328450784

  Kinetic energy TI                  (au) =          23.146819377330
  Standard error                        +/-           0.322376680857

  Kinetic energy FISQ                (au) =          24.668122729610
  Standard error                        +/-           0.331645259941

  Potential energy                   (au) =         -46.237643951451
  Standard error                        +/-           0.562535317633

  e-e interaction                    (au) =           7.557036199207
  Standard error                        +/-           0.071679822740

  e-n interaction                    (au) =         -53.794680150657
  Standard error                        +/-           0.582340679774

  Variance of local energy           (au) =           0.274668428435
  Standard error                        +/-           0.021104425533

  Maximum distance from origin       (au) =           6.013155026868


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  51.2190
 Acceptance ratio #2 <level 1>        (%)  =  51.3000
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.4238
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.5071
 Diffusion constant #1           (Bohr^2)  = 3.1632E-02
 Diffusion constant #2           (Bohr^2)  = 1.7868E-02
 Correlation time                 (steps)  = 1.7711E+00 +- 3.0590E-01
 Efficiency                  (au^-2 s^-1)  = 7.3139E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.618338571288
  Standard error                        +/-           0.015361539672

  Kinetic energy KEI (used in Total) (au) =          27.416749929150
  Standard error                        +/-           1.079145623610

  Kinetic energy TI                  (au) =          25.870024223748
  Standard error                        +/-           0.556552043617

  Kinetic energy FISQ                (au) =          24.323298518345
  Standard error                        +/-           0.217501455279

  Potential energy                   (au) =         -52.035088500439
  Standard error                        +/-           1.081988330992

  e-e interaction                    (au) =           7.759206978752
  Standard error                        +/-           0.077288030082

  e-n interaction                    (au) =         -59.794295479191
  Standard error                        +/-           1.110076259790

  Variance of local energy           (au) =           0.257342142532
  Standard error                        +/-           0.018412387763

  Maximum distance from origin       (au) =           7.876346923392


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.4286
 Acceptance ratio #2 <level 1>        (%)  =  52.2714
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7095
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2714
 Diffusion constant #1           (Bohr^2)  = 3.0569E-02
 Diffusion constant #2           (Bohr^2)  = 1.9221E-02
 Correlation time                 (steps)  = 1.6564E+00 +- 2.7681E-01
 Efficiency                  (au^-2 s^-1)  = 7.8060E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.646909748199
  Standard error                        +/-           0.016303959327

  Kinetic energy KEI (used in Total) (au) =          25.027975006414
  Standard error                        +/-           1.294385991716

  Kinetic energy TI                  (au) =          24.770136005811
  Standard error                        +/-           0.657603371720

  Kinetic energy FISQ                (au) =          24.512297005207
  Standard error                        +/-           0.229869667411

  Potential energy                   (au) =         -49.674884754613
  Standard error                        +/-           1.300726087732

  e-e interaction                    (au) =           7.611605381600
  Standard error                        +/-           0.070122918369

  e-n interaction                    (au) =         -57.286490136213
  Standard error                        +/-           1.317887250037

  Variance of local energy           (au) =           0.257813712080
  Standard error                        +/-           0.031965967382

  Maximum distance from origin       (au) =           6.300727618223


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.9143
 Acceptance ratio #2 <level 1>        (%)  =  51.0714
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.2286
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.1857
 Diffusion constant #1           (Bohr^2)  = 3.1279E-02
 Diffusion constant #2           (Bohr^2)  = 1.8163E-02
 Correlation time                 (steps)  = 1.4128E+00 +- 2.2018E-01
 Efficiency                  (au^-2 s^-1)  = 9.9425E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.611609968137
  Standard error                        +/-           0.015571053671

  Kinetic energy KEI (used in Total) (au) =          25.619690416233
  Standard error                        +/-           0.783123223347

  Kinetic energy TI                  (au) =          25.082840991299
  Standard error                        +/-           0.451322327656

  Kinetic energy FISQ                (au) =          24.545991566366
  Standard error                        +/-           0.446250681482

  Potential energy                   (au) =         -50.231300384370
  Standard error                        +/-           0.785011476174

  e-e interaction                    (au) =           7.754503139157
  Standard error                        +/-           0.072459008973

  e-n interaction                    (au) =         -57.985803523526
  Standard error                        +/-           0.805235202086

  Variance of local energy           (au) =           0.237277045095
  Standard error                        +/-           0.033282299304

  Maximum distance from origin       (au) =           7.327758632018


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.6762
 Acceptance ratio #2 <level 1>        (%)  =  51.1071
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.9286
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.4929
 Diffusion constant #1           (Bohr^2)  = 2.9909E-02
 Diffusion constant #2           (Bohr^2)  = 1.8684E-02
 Correlation time                 (steps)  = 1.9977E+00 +- 5.0737E-01
 Efficiency                  (au^-2 s^-1)  = 7.2543E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.607038647840
  Standard error                        +/-           0.015791500125

  Kinetic energy KEI (used in Total) (au) =          23.848349946685
  Standard error                        +/-           0.771823701128

  Kinetic energy TI                  (au) =          24.002155627896
  Standard error                        +/-           0.401709414633

  Kinetic energy FISQ                (au) =          24.155961309106
  Standard error                        +/-           0.150421540814

  Potential energy                   (au) =         -48.455388594525
  Standard error                        +/-           0.774687561426

  e-e interaction                    (au) =           7.474097109159
  Standard error                        +/-           0.072979414961

  e-n interaction                    (au) =         -55.929485703684
  Standard error                        +/-           0.808207370652

  Variance of local energy           (au) =           0.230018094640
  Standard error                        +/-           0.017190097419

  Maximum distance from origin       (au) =           7.000407854266


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.7000
 Acceptance ratio #2 <level 1>        (%)  =  51.5000
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.8571
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.8286
 Diffusion constant #1           (Bohr^2)  = 3.2719E-02
 Diffusion constant #2           (Bohr^2)  = 1.8902E-02
 Correlation time                 (steps)  = 1.3593E+00 +- 1.9898E-01
 Efficiency                  (au^-2 s^-1)  = 8.6177E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.607460923000
  Standard error                        +/-           0.018188640804

  Kinetic energy KEI (used in Total) (au) =          25.416731247749
  Standard error                        +/-           0.887284268630

  Kinetic energy TI                  (au) =          24.877323868618
  Standard error                        +/-           0.444246562905

  Kinetic energy FISQ                (au) =          24.337916489488
  Standard error                        +/-           0.143107951504

  Potential energy                   (au) =         -50.024192170748
  Standard error                        +/-           0.886872987378

  e-e interaction                    (au) =           7.724732163823
  Standard error                        +/-           0.068766711825

  e-n interaction                    (au) =         -57.748924334572
  Standard error                        +/-           0.917475713416

  Variance of local energy           (au) =           0.284569366871
  Standard error                        +/-           0.036287517884

  Maximum distance from origin       (au) =           7.326853960349


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.5667
 Acceptance ratio #2 <level 1>        (%)  =  51.1643
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.6524
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.3643
 Diffusion constant #1           (Bohr^2)  = 2.9501E-02
 Diffusion constant #2           (Bohr^2)  = 1.8430E-02
 Correlation time                 (steps)  = 1.9455E+00 +- 3.3057E-01
 Efficiency                  (au^-2 s^-1)  = 6.1585E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.672127357175
  Standard error                        +/-           0.014623305874

  Kinetic energy KEI (used in Total) (au) =          26.150654752854
  Standard error                        +/-           0.936960182498

  Kinetic energy TI                  (au) =          25.521381047063
  Standard error                        +/-           0.496683699708

  Kinetic energy FISQ                (au) =          24.892107341272
  Standard error                        +/-           0.385144865901

  Potential energy                   (au) =         -50.822782110029
  Standard error                        +/-           0.939501381719

  e-e interaction                    (au) =           7.823961335721
  Standard error                        +/-           0.078807893604

  e-n interaction                    (au) =         -58.646743445750
  Standard error                        +/-           0.966588158851

  Variance of local energy           (au) =           0.278182176645
  Standard error                        +/-           0.026855544641

  Maximum distance from origin       (au) =           6.940948058320


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  52.1238
 Acceptance ratio #2 <level 1>        (%)  =  52.6143
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3190
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.7357
 Diffusion constant #1           (Bohr^2)  = 3.1709E-02
 Diffusion constant #2           (Bohr^2)  = 1.8057E-02
 Correlation time                 (steps)  = 1.8550E+00 +- 3.3972E-01
 Efficiency                  (au^-2 s^-1)  = 8.1287E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.608241728877
  Standard error                        +/-           0.011786809347

  Kinetic energy KEI (used in Total) (au) =          18.947788613324
  Standard error                        +/-           0.642578744338

  Kinetic energy TI                  (au) =          21.791614050048
  Standard error                        +/-           0.337466100389

  Kinetic energy FISQ                (au) =          24.635439486771
  Standard error                        +/-           0.208822446533

  Potential energy                   (au) =         -43.556030342202
  Standard error                        +/-           0.644352848710

  e-e interaction                    (au) =           7.456858148513
  Standard error                        +/-           0.082511744668

  e-n interaction                    (au) =         -51.012888490715
  Standard error                        +/-           0.684604931459

  Variance of local energy           (au) =           0.221074087300
  Standard error                        +/-           0.013246274982

  Maximum distance from origin       (au) =           7.589693653597


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  52.0952
 Acceptance ratio #2 <level 1>        (%)  =  51.4786
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.4667
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.8429
 Diffusion constant #1           (Bohr^2)  = 3.1764E-02
 Diffusion constant #2           (Bohr^2)  = 1.7468E-02
 Correlation time                 (steps)  = 2.0064E+00 +- 4.4732E-01
 Efficiency                  (au^-2 s^-1)  = 1.0374E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.663202564532
  Standard error                        +/-           0.015007946020

  Kinetic energy KEI (used in Total) (au) =          22.408485144230
  Standard error                        +/-           0.914513122249

  Kinetic energy TI                  (au) =          23.393042417533
  Standard error                        +/-           0.465196648324

  Kinetic energy FISQ                (au) =          24.377599690837
  Standard error                        +/-           0.129349752536

  Potential energy                   (au) =         -47.071687708761
  Standard error                        +/-           0.919192781239

  e-e interaction                    (au) =           7.620626817144
  Standard error                        +/-           0.080954119560

  e-n interaction                    (au) =         -54.692314525905
  Standard error                        +/-           0.951697552578

  Variance of local energy           (au) =           0.240222883795
  Standard error                        +/-           0.015925252787

  Maximum distance from origin       (au) =           7.363870872286


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  52.2857
 Acceptance ratio #2 <level 1>        (%)  =  51.2857
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.5952
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.5929
 Diffusion constant #1           (Bohr^2)  = 3.0468E-02
 Diffusion constant #2           (Bohr^2)  = 1.9618E-02
 Correlation time                 (steps)  = 1.4164E+00 +- 2.3540E-01
 Efficiency                  (au^-2 s^-1)  = 1.0235E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.609726767417
  Standard error                        +/-           0.015068445109

  Kinetic energy KEI (used in Total) (au) =          21.994011470139
  Standard error                        +/-           0.744128128958

  Kinetic energy TI                  (au) =          23.047994577154
  Standard error                        +/-           0.377014848213

  Kinetic energy FISQ                (au) =          24.101977684168
  Standard error                        +/-           0.126844837832

  Potential energy                   (au) =         -46.603738237556
  Standard error                        +/-           0.749520108241

  e-e interaction                    (au) =           7.513555279525
  Standard error                        +/-           0.077719917245

  e-n interaction                    (au) =         -54.117293517080
  Standard error                        +/-           0.783387424427

  Variance of local energy           (au) =           0.229939953601
  Standard error                        +/-           0.015994698489

  Maximum distance from origin       (au) =           8.097198731532


 Time taken in block    : : :        0.0300

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.625678420287 +/- 0.004911099022      No correction
 -24.625678420287 +/- 0.006460741762      Correlation time method
 -24.625678420287 +/- 0.007466626351      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -24.625678420287 +/-       0.007466626351
    stderr:      0.007466626351 +/-       0.000855777307
    errfac:      1.512639199865 +/-       0.173369101361
    N_corr:      2.288077348967 +/-       0.524489797527
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   4.936158E-03   9.876268E-05
            2   5.566293E-03   1.575646E-04
            4   6.170551E-03   2.472179E-04
            8   6.712896E-03   3.809598E-04
           16   6.957225E-03   5.601747E-04
           32   7.466626E-03   8.557773E-04  *** BEST ***
           64   7.957597E-03   1.307117E-03
          128   6.278773E-03   1.499576E-03
          256   6.224284E-03   2.233578E-03
          512   4.063947E-03   2.393535E-03
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 0.251110789099 +- 0.007146317007

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


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================
 PERFORMING OPTIMIZATION CALCULATION No. 5
 =========================================

 Energy minimization configuration
 =================================

 Energy minimization internal setup:
 ---------------------------------------------------
 Optimize                       :  energy
 Target function                :  energy + 3*error
 xi parameter for semiorthog.   :  1.000000
 Weights in corr. sampling      :  yes
 Matrix regularization          :  normalized basis
 H matrix manipulation          :  on
 ---------------------------------------------------

 There are 46 optimizable parameters.
 Will optimize all of them.

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 8
 Number of configurations per MPI process              : 1250
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of -26.638296822932826 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                46
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :           146 KiB
 Vectors of size C              :           175 KiB
 Matrices of size P^2           :           103 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:           425 KiB
 ---------------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 J1  1.3293727E+00*     7.9162579E-01* J2  4.2753572E+00*     4.3796132E+00*
    -1.51449711E-02     6.47473674E-03    -6.19211718E-03    -6.14388075E-04
     2.81314572E-04     1.65479390E-04    -4.66481883E-05    -6.01074924E-03
     8.24995228E-03    -2.92794899E-03     6.36331634E-04     4.39571396E-05
     6.89912112E-06    -2.49755303E-05 J3  3.0000000E+00*     1.2488685E+01*
     3.9003720E+00*     3.9470966E+00*    -3.62956965E-05    -1.36189333E-05
    -1.81317240E-05    -2.28008805E-06    -7.69518522E-07     1.94954719E-06
    -9.77861877E-05     6.79772582E-05    -5.35304761E-05     8.89828178E-05
    -3.43564111E-04     2.07221941E-06    -6.58263268E-05    -4.96496288E-06
    -3.81459659E-05     2.38382302E-03    -2.12414682E-05    -4.18432113E-06
     1.27888260E-04     5.64202257E-05    -2.00834106E-05     7.67938796E-05
     1.90217085E-05     7.38928200E-05
    [*] : shallow parameters

                      Energy (a.u.) : -24.625678420286505
                       Error (a.u.) : 5.0315460066158056E-003
                    Variance (a.u.) : 0.25316455216691464

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 J1  1.33618929E+00     7.81155270E-01 J2  4.27609224E+00     4.35500460E+00
    -1.52506525E-02     6.33657228E-03    -6.00900404E-03    -5.30090538E-04
     2.64067791E-04     1.53244649E-04    -4.65829808E-05    -5.91881072E-03
     8.78448027E-03    -2.87498839E-03     7.15829228E-04     4.91411509E-05
     7.95187540E-06    -2.14789525E-05 J3  3.00000000E+00     1.32354625E+01
     3.92052202E+00     3.96629296E+00    -3.69598645E-05    -9.56194923E-06
    -2.23117611E-05    -2.17381768E-06    -2.77809072E-07     9.11920676E-07
    -9.56327940E-05     6.22648678E-05    -5.20733264E-05     8.29732798E-05
    -3.16595524E-04     5.35875363E-06    -6.08835865E-05     6.31913480E-06
    -3.51249215E-05     2.18562789E-03    -1.31219948E-05    -1.83102052E-05
     1.22850870E-04     5.02138501E-05    -8.99854672E-06     7.96456239E-05
     2.95221765E-05     5.99261833E-05

                      Energy (a.u.) : -24.626007344518371
                       Error (a.u.) : 4.9097245519207555E-003
                    Variance (a.u.) : 0.24105395175733460

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 J1  1.32903023E+00     7.82742645E-01 J2  4.28024274E+00     4.34859940E+00
    -1.53858612E-02     6.19180721E-03    -5.88045835E-03    -4.71077925E-04
     2.44541956E-04     1.43516598E-04    -4.46593076E-05    -5.87319242E-03
     8.98831479E-03    -2.85834732E-03     7.95480089E-04     4.67238014E-05
     3.17546853E-06    -2.06538491E-05 J3  3.00000000E+00     1.36028407E+01
     3.94354465E+00     3.99224992E+00    -3.64602436E-05    -7.72077999E-06
    -2.60612951E-05    -2.33174729E-06     1.37025949E-06     8.30870399E-07
    -9.21559369E-05     5.93191700E-05    -4.94568352E-05     7.76931322E-05
    -2.99670660E-04     5.45384760E-06    -5.68411769E-05     1.15202088E-05
    -3.42898592E-05     2.06784500E-03    -1.07264075E-05    -3.12064847E-05
     1.20321896E-04     4.61983795E-05    -8.44107768E-06     7.98934838E-05
     3.03286372E-05     5.55089519E-05

                      Energy (a.u.) : -24.626295536358288
                       Error (a.u.) : 4.9000385122469989E-003
                    Variance (a.u.) : 0.24010377421503784

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 J1  1.32606868E+00     7.83390896E-01 J2  4.28446906E+00     4.34536090E+00
    -1.55064034E-02     6.03371104E-03    -5.79299985E-03    -4.24281452E-04
     2.24844932E-04     1.34611451E-04    -4.25141714E-05    -5.81430214E-03
     9.10662583E-03    -2.85701123E-03     8.76868832E-04     4.54286392E-05
    -1.59048113E-06    -2.00946359E-05 J3  3.00000000E+00     1.38557220E+01
     3.96806710E+00     4.01702325E+00    -3.55487098E-05    -6.50078330E-06
    -2.87248383E-05    -2.48007024E-06     2.87408673E-06     3.71793867E-07
    -8.87630777E-05     5.66667365E-05    -4.69601500E-05     7.30907190E-05
    -2.85512716E-04     5.43165296E-06    -5.33807463E-05     1.43725282E-05
    -3.32477436E-05     1.97187693E-03    -9.38453723E-06    -3.91084317E-05
     1.18194229E-04     4.28898280E-05    -6.52713683E-06     7.93327176E-05
     2.93396954E-05     5.28797612E-05

                      Energy (a.u.) : -24.626452257854851
                       Error (a.u.) : 4.8980771412731093E-003
                    Variance (a.u.) : 0.23991159681862159

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 J1  1.32440266E+00     7.83413848E-01 J2  4.28861556E+00     4.34437731E+00
    -1.56118270E-02     5.88779075E-03    -5.73135205E-03    -3.82371821E-04
     2.06550263E-04     1.26329985E-04    -4.05125280E-05    -5.75146298E-03
     9.18388449E-03    -2.86867310E-03     9.55259738E-04     4.42184670E-05
    -6.06003088E-06    -1.94540527E-05 J3  3.00000000E+00     1.40593522E+01
     3.99307171E+00     4.03975962E+00    -3.44595073E-05    -5.53667385E-06
    -3.05596692E-05    -2.58088823E-06     4.11276134E-06    -2.04234479E-07
    -8.55723903E-05     5.41240230E-05    -4.46773316E-05     6.90213582E-05
    -2.72496035E-04     5.39827014E-06    -5.03158195E-05     1.59128748E-05
    -3.20521035E-05     1.88443897E-03    -8.54686547E-06    -4.36890927E-05
     1.16343916E-04     4.01092496E-05    -4.12951470E-06     7.84692321E-05
     2.79707287E-05     5.05596695E-05

                      Energy (a.u.) : -24.626585922376144
                       Error (a.u.) : 4.8968089592049385E-003
                    Variance (a.u.) : 0.23978737982949752

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 5
 Parameters:
 J1  1.32336390E+00     7.83278895E-01 J2  4.29272802E+00     4.34513186E+00
    -1.57065759E-02     5.76022627E-03    -5.68662718E-03    -3.42955361E-04
     1.89865608E-04     1.18603573E-04    -3.86833859E-05    -5.68958837E-03
     9.23676824E-03    -2.88908264E-03     1.02959372E-03     4.25137454E-05
    -1.03454090E-05    -1.87144792E-05 J3  3.00000000E+00     1.42291892E+01
     4.01816874E+00     4.06087072E+00    -3.33135410E-05    -4.73993489E-06
    -3.17488840E-05    -2.64322355E-06     5.10214952E-06    -7.16737929E-07
    -8.26001452E-05     5.16883586E-05    -4.26006901E-05     6.53560285E-05
    -2.60216602E-04     5.31432364E-06    -4.75590118E-05     1.66584419E-05
    -3.07779248E-05     1.80251440E-03    -7.99459897E-06    -4.62920813E-05
     1.14713332E-04     3.78074982E-05    -1.81276459E-06     7.74382892E-05
     2.66267751E-05     4.84087710E-05

                      Energy (a.u.) : -24.626721577686659
                       Error (a.u.) : 4.8960471286040126E-003
                    Variance (a.u.) : 0.23971277485511594

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 6
 Parameters:
 J1  1.32271603E+00     7.83150309E-01 J2  4.29674116E+00     4.34688659E+00
    -1.57914918E-02     5.65102248E-03    -5.65332327E-03    -3.04956351E-04
     1.74742951E-04     1.11348579E-04    -3.70529807E-05    -5.62748324E-03
     9.27726323E-03    -2.91593476E-03     1.09970515E-03     4.02642674E-05
    -1.44369560E-05    -1.78652163E-05 J3  3.00000000E+00     1.43691660E+01
     4.04307442E+00     4.08059014E+00    -3.21554115E-05    -4.05335126E-06
    -3.24321708E-05    -2.66214904E-06     5.88598141E-06    -1.13598546E-06
    -7.98303902E-05     4.93790534E-05    -4.07040509E-05     6.20273448E-05
    -2.48593115E-04     5.16618448E-06    -4.50505386E-05     1.69005147E-05
    -2.95030357E-05     1.72509960E-03    -7.58579008E-06    -4.76631391E-05
     1.13208814E-04     3.58685791E-05     2.56024222E-07     7.63261975E-05
     2.54067083E-05     4.63890520E-05

                      Energy (a.u.) : -24.626869630679877
                       Error (a.u.) : 4.8954756992210064E-003
                    Variance (a.u.) : 0.23965682321663398

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 7
 Parameters:
 J1  1.32208965E+00     7.83001692E-01 J2  4.30078918E+00     4.34904321E+00
    -1.58688407E-02     5.55326872E-03    -5.63102947E-03    -2.68569022E-04
     1.60996086E-04     1.04556435E-04    -3.55757680E-05    -5.56471133E-03
     9.31236195E-03    -2.94602723E-03     1.16617707E-03     3.74690890E-05
    -1.83742691E-05    -1.69150924E-05 J3  3.00000000E+00     1.44797421E+01
     4.06769761E+00     4.09909744E+00    -3.10374201E-05    -3.48753022E-06
    -3.27050253E-05    -2.68318250E-06     6.45048539E-06    -1.52718363E-06
    -7.72334501E-05     4.72091649E-05    -3.89601492E-05     5.89994616E-05
    -2.37626917E-04     4.94946627E-06    -4.27412700E-05     1.68333539E-05
    -2.82453636E-05     1.65189830E-03    -7.27503064E-06    -4.83292907E-05
     1.11785169E-04     3.42095683E-05     2.00243408E-06     7.51540026E-05
     2.43222219E-05     4.44946320E-05

                      Energy (a.u.) : -24.627017596064270
                       Error (a.u.) : 4.8949497577989182E-003
                    Variance (a.u.) : 0.23960533131375691

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 8
 Parameters:
 J1  1.32137174E+00     7.82875131E-01 J2  4.30487295E+00     4.35145123E+00
    -1.59373240E-02     5.47015766E-03    -5.61611761E-03    -2.33090268E-04
     1.48616587E-04     9.81627330E-05    -3.42920411E-05    -5.50069547E-03
     9.34575806E-03    -2.97852372E-03     1.22961209E-03     3.42936196E-05
    -2.21822193E-05    -1.59074058E-05 J3  3.00000000E+00     1.45623384E+01
     4.09183908E+00     4.11660835E+00    -2.99539541E-05    -2.98703450E-06
    -3.25923642E-05    -2.69186805E-06     6.86718446E-06    -1.87635373E-06
    -7.47989106E-05     4.51758408E-05    -3.73448888E-05     5.62111505E-05
    -2.27337273E-04     4.67457856E-06    -4.05949638E-05     1.65776922E-05
    -2.70299046E-05     1.58258851E-03    -7.00397067E-06    -4.85336852E-05
     1.10405100E-04     3.28075078E-05     3.50664132E-06     7.39571256E-05
     2.33636224E-05     4.27111688E-05

                      Energy (a.u.) : -24.627142846450077
                       Error (a.u.) : 4.8943536178790723E-003
                    Variance (a.u.) : 0.23954697336845968

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 9
 Parameters:
 J1  1.32055731E+00     7.82735884E-01 J2  4.30937488E+00     4.35402248E+00
    -1.59985022E-02     5.39550704E-03    -5.60800308E-03    -1.98798701E-04
     1.37473109E-04     9.21746067E-05    -3.31820998E-05    -5.43750917E-03
     9.37581169E-03    -3.01184773E-03     1.29060263E-03     3.07966823E-05
    -2.58866761E-05    -1.48560216E-05 J3  3.00000000E+00     1.46181967E+01
     4.11553415E+00     4.13335961E+00    -2.89254096E-05    -2.55581845E-06
    -3.22423816E-05    -2.68998373E-06     7.14867304E-06    -2.14788902E-06
    -7.25027855E-05     4.32671249E-05    -3.58428972E-05     5.36410789E-05
    -2.17685920E-04     4.36688535E-06    -3.86245271E-05     1.61846534E-05
    -2.58599071E-05     1.51686848E-03    -6.78332798E-06    -4.85791633E-05
     1.09096343E-04     3.16198912E-05     4.72466238E-06     7.27301341E-05
     2.25521540E-05     4.09997588E-05

                      Energy (a.u.) : -24.627254775456041
                       Error (a.u.) : 4.8940637988817027E-003
                    Variance (a.u.) : 0.23951860467524402

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 10
 Parameters:
 J1  1.31976299E+00     7.82654945E-01 J2  4.31421372E+00     4.35655955E+00
    -1.60523677E-02     5.32711071E-03    -5.60440538E-03    -1.65646681E-04
     1.27409270E-04     8.66064810E-05    -3.21834777E-05    -5.37429724E-03
     9.40451976E-03    -3.04563974E-03     1.34942302E-03     2.70404132E-05
    -2.95033737E-05    -1.37768911E-05 J3  3.00000000E+00     1.46515859E+01
     4.13871447E+00     4.14946938E+00    -2.79655873E-05    -2.20336095E-06
    -3.17198412E-05    -2.68732264E-06     7.31468438E-06    -2.36756701E-06
    -7.03415600E-05     4.14703342E-05    -3.44385912E-05     5.12762369E-05
    -2.08622725E-04     4.04535639E-06    -3.68048858E-05     1.57123563E-05
    -2.47431627E-05     1.45419293E-03    -6.57172485E-06    -4.83053537E-05
     1.07835925E-04     3.06028033E-05     5.70700519E-06     7.14957961E-05
     2.18588817E-05     3.93656092E-05

                      Energy (a.u.) : -24.627347778338454
                       Error (a.u.) : 4.8939503419361697E-003
                    Variance (a.u.) : 0.23950749949337155

 Exceeded maximum number of iterations.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 6
 =========================================================


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  DTVMC #1:   2.0262E-01 (optimized)
  DTVMC #2:   1.1888E-01 (optimized)
 Done. [total CPU time: 0s]

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

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

 Starting VMC.

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

 Acceptance ratio #1 <level 1>        (%)  =  51.4048
 Acceptance ratio #2 <level 1>        (%)  =  51.4500
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.5762
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.7357
 Diffusion constant #1           (Bohr^2)  = 3.1717E-02
 Diffusion constant #2           (Bohr^2)  = 1.9190E-02
 Correlation time                 (steps)  = 1.9447E+00 +- 3.8394E-01
 Efficiency                  (au^-2 s^-1)  = 7.4293E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.636576168884
  Standard error                        +/-           0.014824720970

  Kinetic energy KEI (used in Total) (au) =          23.464542305211
  Standard error                        +/-           0.838269461009

  Kinetic energy TI                  (au) =          28.749856530911
  Standard error                        +/-           4.887816694371

  Kinetic energy FISQ                (au) =          34.035170756611
  Standard error                        +/-           9.772552827861

  Potential energy                   (au) =         -48.101118474095
  Standard error                        +/-           0.837022241873

  e-e interaction                    (au) =           7.537052318845
  Standard error                        +/-           0.065772146076

  e-n interaction                    (au) =         -55.638170792939
  Standard error                        +/-           0.842270127320

  Variance of local energy           (au) =           0.230696130746
  Standard error                        +/-           0.014011788279

  Maximum distance from origin       (au) =           8.636939469311


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  52.1952
 Acceptance ratio #2 <level 1>        (%)  =  51.4857
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3048
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.9500
 Diffusion constant #1           (Bohr^2)  = 3.1184E-02
 Diffusion constant #2           (Bohr^2)  = 1.8312E-02
 Correlation time                 (steps)  = 1.4997E+00 +- 2.4129E-01
 Efficiency                  (au^-2 s^-1)  = 9.7240E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.612066275755
  Standard error                        +/-           0.014149928864

  Kinetic energy KEI (used in Total) (au) =          19.896730915852
  Standard error                        +/-           0.588601401026

  Kinetic energy TI                  (au) =          22.284217072140
  Standard error                        +/-           0.333489823502

  Kinetic energy FISQ                (au) =          24.671703228429
  Standard error                        +/-           0.266754260737

  Potential energy                   (au) =         -44.508797191606
  Standard error                        +/-           0.590414358076

  e-e interaction                    (au) =           7.490802320797
  Standard error                        +/-           0.076178241632

  e-n interaction                    (au) =         -51.999599512403
  Standard error                        +/-           0.610758483598

  Variance of local energy           (au) =           0.228582007540
  Standard error                        +/-           0.015060366828

  Maximum distance from origin       (au) =           7.990534083116


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.7095
 Acceptance ratio #2 <level 1>        (%)  =  51.0786
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.8714
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.3857
 Diffusion constant #1           (Bohr^2)  = 2.9833E-02
 Diffusion constant #2           (Bohr^2)  = 1.7571E-02
 Correlation time                 (steps)  = 1.7072E+00 +- 3.0466E-01
 Efficiency                  (au^-2 s^-1)  = 1.3353E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.615380811193
  Standard error                        +/-           0.015541583586

  Kinetic energy KEI (used in Total) (au) =          23.927337633422
  Standard error                        +/-           1.071420956896

  Kinetic energy TI                  (au) =          24.349265429981
  Standard error                        +/-           0.573103783610

  Kinetic energy FISQ                (au) =          24.771193226539
  Standard error                        +/-           0.409423748310

  Potential energy                   (au) =         -48.542718444616
  Standard error                        +/-           1.073314708307

  e-e interaction                    (au) =           7.722041667870
  Standard error                        +/-           0.080414076920

  e-n interaction                    (au) =         -56.264760112485
  Standard error                        +/-           1.102996084986

  Variance of local energy           (au) =           0.219337854976
  Standard error                        +/-           0.018785624741

  Maximum distance from origin       (au) =           7.694667821360


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  51.5000
 Acceptance ratio #2 <level 1>        (%)  =  51.7071
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7714
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.8714
 Diffusion constant #1           (Bohr^2)  = 2.9730E-02
 Diffusion constant #2           (Bohr^2)  = 1.7944E-02
 Correlation time                 (steps)  = 1.6659E+00 +- 2.7634E-01
 Efficiency                  (au^-2 s^-1)  = 8.1794E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.608768766247
  Standard error                        +/-           0.017412039569

  Kinetic energy KEI (used in Total) (au) =          25.226303769288
  Standard error                        +/-           0.906765411677

  Kinetic energy TI                  (au) =          24.823175864462
  Standard error                        +/-           0.466725454996

  Kinetic energy FISQ                (au) =          24.420047959636
  Standard error                        +/-           0.178051977563

  Potential energy                   (au) =         -49.835072535535
  Standard error                        +/-           0.905640711242

  e-e interaction                    (au) =           7.776866342876
  Standard error                        +/-           0.086424600126

  e-n interaction                    (au) =         -57.611938878411
  Standard error                        +/-           0.946004136362

  Variance of local energy           (au) =           0.244644783080
  Standard error                        +/-           0.014782879454

  Maximum distance from origin       (au) =           7.240628402852


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.2952
 Acceptance ratio #2 <level 1>        (%)  =  52.3643
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.5381
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.6071
 Diffusion constant #1           (Bohr^2)  = 3.1630E-02
 Diffusion constant #2           (Bohr^2)  = 1.8319E-02
 Correlation time                 (steps)  = 1.6993E+00 +- 3.9561E-01
 Efficiency                  (au^-2 s^-1)  = 7.9020E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.644864720413
  Standard error                        +/-           0.014615002344

  Kinetic energy KEI (used in Total) (au) =          30.157107349987
  Standard error                        +/-           1.866329201551

  Kinetic energy TI                  (au) =          27.177417145664
  Standard error                        +/-           0.937468340863

  Kinetic energy FISQ                (au) =          24.197726941342
  Standard error                        +/-           0.109382296712

  Potential energy                   (au) =         -54.801972070400
  Standard error                        +/-           1.871187157136

  e-e interaction                    (au) =           7.342159944394
  Standard error                        +/-           0.077272645844

  e-n interaction                    (au) =         -62.144132014794
  Standard error                        +/-           1.877413607348

  Variance of local energy           (au) =           0.248254876751
  Standard error                        +/-           0.015113410644

  Maximum distance from origin       (au) =           8.834851365110


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.0952
 Acceptance ratio #2 <level 1>        (%)  =  50.2500
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.2143
 Acceptance ratio #2 <levels 1-2>     (%)  =  48.6786
 Diffusion constant #1           (Bohr^2)  = 2.9506E-02
 Diffusion constant #2           (Bohr^2)  = 1.8600E-02
 Correlation time                 (steps)  = 1.9366E+00 +- 3.9698E-01
 Efficiency                  (au^-2 s^-1)  = 6.2452E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.637322685637
  Standard error                        +/-           0.016653213937

  Kinetic energy KEI (used in Total) (au) =          28.115103008835
  Standard error                        +/-           0.748365461099

  Kinetic energy TI                  (au) =          26.176309505390
  Standard error                        +/-           0.376261662454

  Kinetic energy FISQ                (au) =          24.237516001944
  Standard error                        +/-           0.124919038413

  Potential energy                   (au) =         -52.752425694472
  Standard error                        +/-           0.750199888392

  e-e interaction                    (au) =           7.918988158266
  Standard error                        +/-           0.083656718772

  e-n interaction                    (au) =         -60.671413852738
  Standard error                        +/-           0.776064095928

  Variance of local energy           (au) =           0.275623891758
  Standard error                        +/-           0.018089029002

  Maximum distance from origin       (au) =           7.242146273085


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.3905
 Acceptance ratio #2 <level 1>        (%)  =  52.1857
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.5000
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.1643
 Diffusion constant #1           (Bohr^2)  = 3.0179E-02
 Diffusion constant #2           (Bohr^2)  = 1.8891E-02
 Correlation time                 (steps)  = 2.3356E+00 +- 5.0738E-01
 Efficiency                  (au^-2 s^-1)  = 6.0352E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.618073493193
  Standard error                        +/-           0.015166971111

  Kinetic energy KEI (used in Total) (au) =          28.202947161208
  Standard error                        +/-           1.374909208785

  Kinetic energy TI                  (au) =          26.453894851364
  Standard error                        +/-           0.696265076801

  Kinetic energy FISQ                (au) =          24.704842541520
  Standard error                        +/-           0.243307684871

  Potential energy                   (au) =         -52.821020654400
  Standard error                        +/-           1.377031803912

  e-e interaction                    (au) =           7.749668248903
  Standard error                        +/-           0.075537664882

  e-n interaction                    (au) =         -60.570688903303
  Standard error                        +/-           1.395936196583

  Variance of local energy           (au) =           0.236489783407
  Standard error                        +/-           0.014525430358

  Maximum distance from origin       (au) =           8.380326069349


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  52.3476
 Acceptance ratio #2 <level 1>        (%)  =  50.7643
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.5952
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.0714
 Diffusion constant #1           (Bohr^2)  = 3.3278E-02
 Diffusion constant #2           (Bohr^2)  = 1.8352E-02
 Correlation time                 (steps)  = 2.0122E+00 +- 4.0660E-01
 Efficiency                  (au^-2 s^-1)  = 6.3733E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.596399087884
  Standard error                        +/-           0.015470207374

  Kinetic energy KEI (used in Total) (au) =          31.861239825377
  Standard error                        +/-           1.420366641073

  Kinetic energy TI                  (au) =          28.286353690419
  Standard error                        +/-           0.716711989463

  Kinetic energy FISQ                (au) =          24.711467555462
  Standard error                        +/-           0.282195362493

  Potential energy                   (au) =         -56.457638913262
  Standard error                        +/-           1.423690046687

  e-e interaction                    (au) =           7.611116549204
  Standard error                        +/-           0.063125519248

  e-n interaction                    (au) =         -64.068755462465
  Standard error                        +/-           1.436803175898

  Variance of local energy           (au) =           0.259905670648
  Standard error                        +/-           0.015945229387

  Maximum distance from origin       (au) =           7.334860073760


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  50.2524
 Acceptance ratio #2 <level 1>        (%)  =  51.4357
 Acceptance ratio #1 <levels 1-2>     (%)  =  48.5905
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.7071
 Diffusion constant #1           (Bohr^2)  = 3.0950E-02
 Diffusion constant #2           (Bohr^2)  = 1.9069E-02
 Correlation time                 (steps)  = 2.6079E+00 +- 6.5446E-01
 Efficiency                  (au^-2 s^-1)  = 4.3084E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.615601751404
  Standard error                        +/-           0.016389952213

  Kinetic energy KEI (used in Total) (au) =          29.456761635833
  Standard error                        +/-           1.046663477939

  Kinetic energy TI                  (au) =          26.957021558308
  Standard error                        +/-           0.531252758820

  Kinetic energy FISQ                (au) =          24.457281480783
  Standard error                        +/-           0.180070566190

  Potential energy                   (au) =         -54.072363387237
  Standard error                        +/-           1.046315467823

  e-e interaction                    (au) =           8.020685538399
  Standard error                        +/-           0.092344533604

  e-n interaction                    (au) =         -62.093048925636
  Standard error                        +/-           1.076337048109

  Variance of local energy           (au) =           0.296679863240
  Standard error                        +/-           0.018967733184

  Maximum distance from origin       (au) =           6.621409793096


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.3524
 Acceptance ratio #2 <level 1>        (%)  =  51.3071
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.5429
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.4857
 Diffusion constant #1           (Bohr^2)  = 3.0151E-02
 Diffusion constant #2           (Bohr^2)  = 1.9195E-02
 Correlation time                 (steps)  = 1.6978E+00 +- 2.6914E-01
 Efficiency                  (au^-2 s^-1)  = 8.2412E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.610281343591
  Standard error                        +/-           0.013766822446

  Kinetic energy KEI (used in Total) (au) =          21.322050109669
  Standard error                        +/-           0.723918090031

  Kinetic energy TI                  (au) =          23.010350310788
  Standard error                        +/-           0.429469370577

  Kinetic energy FISQ                (au) =          24.698650511907
  Standard error                        +/-           0.504690812821

  Potential energy                   (au) =         -45.932331453260
  Standard error                        +/-           0.726967182024

  e-e interaction                    (au) =           7.671609841775
  Standard error                        +/-           0.098132583284

  e-n interaction                    (au) =         -53.603941295035
  Standard error                        +/-           0.766148887165

  Variance of local energy           (au) =           0.238208090020
  Standard error                        +/-           0.019240426628

  Maximum distance from origin       (au) =           8.815470275638


 Time taken in block    : : :        0.0300

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.619533510420 +/- 0.004881692202      No correction
 -24.619533510420 +/- 0.006747825061      Correlation time method
 -24.619533510420 +/- 0.007055011316      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -24.619533510420 +/-       0.007055011316
    stderr:      0.007055011316 +/-       0.000808600605
    errfac:      1.445344484713 +/-       0.165656208363
    N_corr:      2.089020679490 +/-       0.478860574233
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   4.881197E-03   9.766302E-05
            2   5.579618E-03   1.579418E-04
            4   5.999349E-03   2.403588E-04
            8   6.516253E-03   3.698002E-04
           16   6.877824E-03   5.537815E-04
           32   7.055011E-03   8.086006E-04  *** BEST ***
           64   8.129306E-03   1.335322E-03
          128   5.686737E-03   1.358178E-03
          256   6.898600E-03   2.475556E-03
          512   5.223876E-03   3.076697E-03
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 0.247842295217 +- 0.007462494873

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


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================
 PERFORMING OPTIMIZATION CALCULATION No. 6
 =========================================

 Energy minimization configuration
 =================================

 Energy minimization internal setup:
 ---------------------------------------------------
 Optimize                       :  energy
 Target function                :  energy + 3*error
 xi parameter for semiorthog.   :  1.000000
 Weights in corr. sampling      :  yes
 Matrix regularization          :  normalized basis
 H matrix manipulation          :  on
 ---------------------------------------------------

 There are 46 optimizable parameters.
 Will optimize all of them.

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 8
 Number of configurations per MPI process              : 1250
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of -26.618334964890032 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                46
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :           146 KiB
 Vectors of size C              :           175 KiB
 Matrices of size P^2           :           103 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:           425 KiB
 ---------------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 J1  1.3197630E+00*     7.8265495E-01* J2  4.3142137E+00*     4.3565595E+00*
    -1.60523677E-02     5.32711071E-03    -5.60440538E-03    -1.65646681E-04
     1.27409270E-04     8.66064810E-05    -3.21834777E-05    -5.37429724E-03
     9.40451976E-03    -3.04563974E-03     1.34942302E-03     2.70404132E-05
    -2.95033737E-05    -1.37768911E-05 J3  3.0000000E+00*     1.4651586E+01*
     4.1387145E+00*     4.1494694E+00*    -2.79655873E-05    -2.20336095E-06
    -3.17198412E-05    -2.68732264E-06     7.31468438E-06    -2.36756701E-06
    -7.03415600E-05     4.14703342E-05    -3.44385912E-05     5.12762369E-05
    -2.08622725E-04     4.04535639E-06    -3.68048858E-05     1.57123563E-05
    -2.47431627E-05     1.45419293E-03    -6.57172485E-06    -4.83053537E-05
     1.07835925E-04     3.06028033E-05     5.70700519E-06     7.14957961E-05
     2.18588817E-05     3.93656092E-05
    [*] : shallow parameters

                      Energy (a.u.) : -24.619533510420069
                       Error (a.u.) : 4.9970036361749025E-003
                    Variance (a.u.) : 0.24970045339945196

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 J1  1.24637401E+00     7.59836496E-01 J2  4.33158598E+00     4.41349534E+00
    -1.59417051E-02     5.43162555E-03    -5.84933943E-03    -1.77877180E-04
     1.22105779E-04     8.52425550E-05    -3.09981257E-05    -5.33606567E-03
     9.14350368E-03    -3.35673058E-03     1.43806815E-03     4.85704727E-05
    -3.59863578E-05    -2.15718775E-05 J3  3.00000000E+00     1.44999718E+01
     4.17960043E+00     4.18382376E+00    -2.46292448E-05    -2.61456677E-06
    -2.94351744E-05    -1.45604671E-06     8.42554204E-06    -1.28648155E-06
    -6.74116808E-05     4.29424207E-05    -3.12065612E-05     5.07479971E-05
    -2.03558522E-04     4.88034672E-06    -3.77398904E-05     7.61480750E-06
    -2.24535971E-05     1.43493202E-03    -4.39834861E-06    -2.76838073E-05
     1.09021896E-04     2.55258205E-05     4.87828098E-06     6.91504051E-05
     2.52202401E-05     2.34808828E-05

                      Energy (a.u.) : -24.620249411517417
                       Error (a.u.) : 4.9736455915884905E-003
                    Variance (a.u.) : 0.24737150470727629

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 J1  1.24296950E+00     7.55872144E-01 J2  4.34968047E+00     4.47776005E+00
    -1.58365191E-02     5.57889252E-03    -6.02666886E-03    -1.68899677E-04
     1.19595851E-04     8.29151423E-05    -3.07598766E-05    -5.21727670E-03
     8.97675627E-03    -3.58188220E-03     1.47221331E-03     5.21215655E-05
    -3.71052477E-05    -2.13365335E-05 J3  3.00000000E+00     1.47174946E+01
     4.21768079E+00     4.20775795E+00    -2.21681327E-05    -2.70483438E-06
    -2.74367817E-05    -8.00910921E-07     8.19692175E-06    -1.71279980E-06
    -6.53914898E-05     4.11507961E-05    -2.96920179E-05     5.01109782E-05
    -1.93215272E-04     5.68281044E-06    -3.75131836E-05     4.91396358E-06
    -2.08885523E-05     1.37612679E-03    -3.83522342E-06    -1.67880084E-05
     1.08662507E-04     2.23421818E-05     1.10508416E-05     6.76939015E-05
     2.48548872E-05     1.82099207E-05

                      Energy (a.u.) : -24.620678092602940
                       Error (a.u.) : 4.9783698529294379E-003
                    Variance (a.u.) : 0.24784166392556672

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 J1  1.24718290E+00     7.55196963E-01 J2  4.36821704E+00     4.52694030E+00
    -1.57476860E-02     5.75173111E-03    -6.16316427E-03    -1.54169759E-04
     1.16950679E-04     8.04599132E-05    -3.04311374E-05    -5.11416480E-03
     8.83361648E-03    -3.72692240E-03     1.49126790E-03     4.66253525E-05
    -3.91150852E-05    -2.00686776E-05 J3  3.00000000E+00     1.49451198E+01
     4.25145183E+00     4.22804468E+00    -2.01944753E-05    -2.72328280E-06
    -2.50781878E-05    -4.70992359E-07     7.78133558E-06    -1.94270480E-06
    -6.35329491E-05     3.91373860E-05    -2.85703877E-05     4.90849138E-05
    -1.82827594E-04     6.01416855E-06    -3.67702762E-05     3.99452058E-06
    -1.99910848E-05     1.31793800E-03    -3.57995174E-06    -1.39299706E-05
     1.08152063E-04     2.06249349E-05     1.58187866E-05     6.62062736E-05
     2.33125829E-05     1.57103735E-05

                      Energy (a.u.) : -24.620970660220909
                       Error (a.u.) : 4.9863100361051908E-003
                    Variance (a.u.) : 0.24863287776163351

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 J1  1.25114915E+00     7.55258107E-01 J2  4.38694910E+00     4.56918334E+00
    -1.56689428E-02     5.89909320E-03    -6.27079979E-03    -1.36780650E-04
     1.13616434E-04     7.78720731E-05    -2.99774158E-05    -5.01774106E-03
     8.70176365E-03    -3.82750934E-03     1.50448849E-03     3.78913934E-05
    -4.12686193E-05    -1.83825751E-05 J3  3.00000000E+00     1.51580674E+01
     4.28290219E+00     4.24672733E+00    -1.86308588E-05    -2.67328194E-06
    -2.26752494E-05    -2.93539760E-07     7.29307767E-06    -2.09664328E-06
    -6.17941098E-05     3.72216189E-05    -2.76039664E-05     4.78460949E-05
    -1.73436482E-04     6.09904776E-06    -3.58525014E-05     3.76970304E-06
    -1.93783524E-05     1.26365752E-03    -3.32183292E-06    -1.43704908E-05
     1.07530230E-04     1.97634346E-05     1.89760062E-05     6.47353185E-05
     2.17816723E-05     1.44464520E-05

                      Energy (a.u.) : -24.621189347994896
                       Error (a.u.) : 4.9929725077364909E-003
                    Variance (a.u.) : 0.24929774463012419

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 5
 Parameters:
 J1  1.25504012E+00     7.55748852E-01 J2  4.40562555E+00     4.60856741E+00
    -1.55979789E-02     6.00885941E-03    -6.35467203E-03    -1.17560419E-04
     1.09676814E-04     7.52138610E-05    -2.94040672E-05    -4.92214337E-03
     8.57944064E-03    -3.89969898E-03     1.51420824E-03     2.76215424E-05
    -4.34671251E-05    -1.65641364E-05 J3  3.00000000E+00     1.53525774E+01
     4.31250261E+00     4.26420328E+00    -1.73996173E-05    -2.61295356E-06
    -2.05204041E-05    -2.23415794E-07     6.78556436E-06    -2.17545307E-06
    -6.01453762E-05     3.54785467E-05    -2.67193511E-05     4.65411991E-05
    -1.65058749E-04     6.06963364E-06    -3.48803280E-05     3.87853493E-06
    -1.88834358E-05     1.21345486E-03    -3.06390845E-06    -1.59513799E-05
     1.06805851E-04     1.93195127E-05     2.09008005E-05     6.32871710E-05
     2.05381767E-05     1.36260145E-05

                      Energy (a.u.) : -24.621369234348268
                       Error (a.u.) : 4.9988857408899143E-003
                    Variance (a.u.) : 0.24988858650472506

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 6
 Parameters:
 J1  1.25821941E+00     7.56400876E-01 J2  4.42414165E+00     4.64528136E+00
    -1.55295829E-02     6.09279492E-03    -6.41914050E-03    -9.77485865E-05
     1.05088652E-04     7.25116162E-05    -2.87362290E-05    -4.82297016E-03
     8.46385737E-03    -3.95258440E-03     1.52235181E-03     1.70062481E-05
    -4.55544928E-05    -1.47115870E-05 J3  3.00000000E+00     1.55296200E+01
     4.34053124E+00     4.28068026E+00    -1.64054270E-05    -2.54484128E-06
    -1.85680321E-05    -2.11816450E-07     6.29314054E-06    -2.23662985E-06
    -5.85812723E-05     3.38925771E-05    -2.58945312E-05     4.52504129E-05
    -1.57585731E-04     6.01595442E-06    -3.39065999E-05     4.10858829E-06
    -1.84273821E-05     1.16698148E-03    -2.78157517E-06    -1.79578069E-05
     1.05996627E-04     1.90967002E-05     2.20542043E-05     6.18180440E-05
     1.95145432E-05     1.29481231E-05

                      Energy (a.u.) : -24.621512597547895
                       Error (a.u.) : 5.0039697784587112E-003
                    Variance (a.u.) : 0.25039713543728126

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 7
 Parameters:
 J1  1.26082374E+00     7.57028126E-01 J2  4.44261544E+00     4.68242175E+00
    -1.54622740E-02     6.14972398E-03    -6.46928144E-03    -7.75769101E-05
     1.00175349E-04     6.98501330E-05    -2.79978174E-05    -4.72481619E-03
     8.34895823E-03    -3.99263358E-03     1.52866758E-03     6.10044301E-06
    -4.76512864E-05    -1.29474545E-05 J3  3.00000000E+00     1.56899271E+01
     4.36713946E+00     4.29656518E+00    -1.56099226E-05    -2.47676126E-06
    -1.68598577E-05    -2.44458172E-07     5.82232553E-06    -2.27438176E-06
    -5.70920452E-05     3.24711908E-05    -2.51097382E-05     4.39866745E-05
    -1.50866811E-04     5.94823359E-06    -3.29551858E-05     4.38508889E-06
    -1.79976506E-05     1.12375991E-03    -2.50098595E-06    -1.98458029E-05
     1.05164298E-04     1.90521057E-05     2.27157083E-05     6.03822120E-05
     1.87160256E-05     1.23209101E-05

                      Energy (a.u.) : -24.621597417610413
                       Error (a.u.) : 5.0085244622000043E-003
                    Variance (a.u.) : 0.25085317288455844

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 8
 Parameters:
 J1  1.26335356E+00     7.57791926E-01 J2  4.46126942E+00     4.72133391E+00
    -1.53960403E-02     6.18353138E-03    -6.50580134E-03    -5.69816892E-05
     9.50506307E-05     6.72406209E-05    -2.72153887E-05    -4.62553094E-03
     8.22876084E-03    -4.02447118E-03     1.53274323E-03    -4.89754088E-06
    -4.96556456E-05    -1.12522099E-05 J3  3.00000000E+00     1.58373752E+01
     4.39227864E+00     4.31216187E+00    -1.49515608E-05    -2.40150165E-06
    -1.53767617E-05    -2.90546267E-07     5.39537679E-06    -2.27543054E-06
    -5.56860280E-05     3.11874535E-05    -2.43805980E-05     4.27500823E-05
    -1.44752242E-04     5.87333899E-06    -3.20460991E-05     4.66506356E-06
    -1.75917614E-05     1.08320995E-03    -2.24327519E-06    -2.14134974E-05
     1.04314471E-04     1.90811086E-05     2.30095913E-05     5.89879742E-05
     1.81150645E-05     1.16774972E-05

                      Energy (a.u.) : -24.621647443835140
                       Error (a.u.) : 5.0135355223011940E-003
                    Variance (a.u.) : 0.25135538433375904

 Criterion for convergence satisfied.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 7
 =========================================================


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  DTVMC #1:   1.9601E-01 (optimized)
  DTVMC #2:   1.1092E-01 (optimized)
 Done. [total CPU time: 0s]

 Finding optimal inner loop length (500 additional moves).
  Optimized vmc_decorr_period: 6
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio #1 <level 1>        (%)  =  52.3722
 Acceptance ratio #2 <level 1>        (%)  =  52.7083
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.4056
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.7167
 Diffusion constant #1           (Bohr^2)  = 2.9957E-02
 Diffusion constant #2           (Bohr^2)  = 1.7551E-02
 Correlation time                 (steps)  = 2.0204E+00 +- 5.4168E-01
 Efficiency                  (au^-2 s^-1)  = 1.0125E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.632116168766
  Standard error                        +/-           0.014145776864

  Kinetic energy KEI (used in Total) (au) =          20.497089926769
  Standard error                        +/-           0.616323730762

  Kinetic energy TI                  (au) =          22.548644551751
  Standard error                        +/-           0.355803408214

  Kinetic energy FISQ                (au) =          24.600199176732
  Standard error                        +/-           0.261608501685

  Potential energy                   (au) =         -45.129206095535
  Standard error                        +/-           0.616865339842

  e-e interaction                    (au) =           7.500494260442
  Standard error                        +/-           0.086670393644

  e-n interaction                    (au) =         -52.629700355977
  Standard error                        +/-           0.654691107062

  Variance of local energy           (au) =           0.244414728896
  Standard error                        +/-           0.017319289309

  Maximum distance from origin       (au) =           8.867500026255


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  52.4722
 Acceptance ratio #2 <level 1>        (%)  =  53.1000
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.6722
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.3000
 Diffusion constant #1           (Bohr^2)  = 2.9942E-02
 Diffusion constant #2           (Bohr^2)  = 1.7768E-02
 Correlation time                 (steps)  = 2.3149E+00 +- 9.5175E-01
 Efficiency                  (au^-2 s^-1)  = 9.5943E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.624743481493
  Standard error                        +/-           0.015327012182

  Kinetic energy KEI (used in Total) (au) =          21.455452902278
  Standard error                        +/-           0.677994828483

  Kinetic energy TI                  (au) =          22.919079885241
  Standard error                        +/-           0.335468292341

  Kinetic energy FISQ                (au) =          24.382706868203
  Standard error                        +/-           0.144604015683

  Potential energy                   (au) =         -46.080196383771
  Standard error                        +/-           0.677661175067

  e-e interaction                    (au) =           7.591846842765
  Standard error                        +/-           0.082991562169

  e-n interaction                    (au) =         -53.672043226536
  Standard error                        +/-           0.716078409787

  Variance of local energy           (au) =           0.225122206064
  Standard error                        +/-           0.013147428337

  Maximum distance from origin       (au) =           6.907074197514


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  51.5000
 Acceptance ratio #2 <level 1>        (%)  =  52.4917
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.5444
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.5833
 Diffusion constant #1           (Bohr^2)  = 2.9145E-02
 Diffusion constant #2           (Bohr^2)  = 1.8296E-02
 Correlation time                 (steps)  = 1.6668E+00 +- 2.7716E-01
 Efficiency                  (au^-2 s^-1)  = 1.4089E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.589604869595
  Standard error                        +/-           0.014419370086

  Kinetic energy KEI (used in Total) (au) =          24.801404638049
  Standard error                        +/-           0.830899489702

  Kinetic energy TI                  (au) =          25.323009403658
  Standard error                        +/-           0.778899893150

  Kinetic energy FISQ                (au) =          25.844614169267
  Standard error                        +/-           1.315248000303

  Potential energy                   (au) =         -49.391009507644
  Standard error                        +/-           0.830451843675

  e-e interaction                    (au) =           7.731762226623
  Standard error                        +/-           0.072673929030

  e-n interaction                    (au) =         -57.122771734267
  Standard error                        +/-           0.854107222733

  Variance of local energy           (au) =           0.212955522955
  Standard error                        +/-           0.013977860989

  Maximum distance from origin       (au) =           7.790069264548


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  51.9444
 Acceptance ratio #2 <level 1>        (%)  =  52.4083
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.0611
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.3250
 Diffusion constant #1           (Bohr^2)  = 3.0410E-02
 Diffusion constant #2           (Bohr^2)  = 1.7713E-02
 Correlation time                 (steps)  = 1.7963E+00 +- 3.1917E-01
 Efficiency                  (au^-2 s^-1)  = 1.2066E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.627015618557
  Standard error                        +/-           0.014198017392

  Kinetic energy KEI (used in Total) (au) =          25.950045772440
  Standard error                        +/-           1.256419740869

  Kinetic energy TI                  (au) =          25.772620748238
  Standard error                        +/-           0.815423833042

  Kinetic energy FISQ                (au) =          25.595195724037
  Standard error                        +/-           0.891320680857

  Potential energy                   (au) =         -50.577061390997
  Standard error                        +/-           1.256389451338

  e-e interaction                    (au) =           7.777134724355
  Standard error                        +/-           0.082945236889

  e-n interaction                    (au) =         -58.354196115351
  Standard error                        +/-           1.281448355809

  Variance of local energy           (au) =           0.230678678161
  Standard error                        +/-           0.017346962447

  Maximum distance from origin       (au) =           7.864477134294


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  51.9111
 Acceptance ratio #2 <level 1>        (%)  =  53.3500
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.8333
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.0917
 Diffusion constant #1           (Bohr^2)  = 3.1144E-02
 Diffusion constant #2           (Bohr^2)  = 1.7184E-02
 Correlation time                 (steps)  = 2.4541E+00 +- 8.0906E-01
 Efficiency                  (au^-2 s^-1)  = 6.8176E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.625102494205
  Standard error                        +/-           0.016955167765

  Kinetic energy KEI (used in Total) (au) =          21.057279550097
  Standard error                        +/-           0.583686223821

  Kinetic energy TI                  (au) =          23.028720616081
  Standard error                        +/-           0.322062592908

  Kinetic energy FISQ                (au) =          25.000161682066
  Standard error                        +/-           0.310114446856

  Potential energy                   (au) =         -45.682382044301
  Standard error                        +/-           0.587118702684

  e-e interaction                    (au) =           7.818682816310
  Standard error                        +/-           0.088374762648

  e-n interaction                    (au) =         -53.501064860611
  Standard error                        +/-           0.619837279041

  Variance of local energy           (au) =           0.298839726458
  Standard error                        +/-           0.030861488946

  Maximum distance from origin       (au) =           7.298652573777


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  51.9556
 Acceptance ratio #2 <level 1>        (%)  =  52.4083
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1333
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.6583
 Diffusion constant #1           (Bohr^2)  = 3.1774E-02
 Diffusion constant #2           (Bohr^2)  = 1.7649E-02
 Correlation time                 (steps)  = 2.0663E+00 +- 4.4763E-01
 Efficiency                  (au^-2 s^-1)  = 1.0233E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.664452479179
  Standard error                        +/-           0.016148914114

  Kinetic energy KEI (used in Total) (au) =          24.949597008129
  Standard error                        +/-           0.800681711295

  Kinetic energy TI                  (au) =          24.587064473101
  Standard error                        +/-           0.400569306931

  Kinetic energy FISQ                (au) =          24.224531938073
  Standard error                        +/-           0.131632522158

  Potential energy                   (au) =         -49.614049487308
  Standard error                        +/-           0.801552802664

  e-e interaction                    (au) =           7.985388587320
  Standard error                        +/-           0.131355685631

  e-n interaction                    (au) =         -57.599438074628
  Standard error                        +/-           0.862839803656

  Variance of local energy           (au) =           0.236503477058
  Standard error                        +/-           0.013527641670

  Maximum distance from origin       (au) =           6.627760218483


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  52.6056
 Acceptance ratio #2 <level 1>        (%)  =  52.9333
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.8167
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.1500
 Diffusion constant #1           (Bohr^2)  = 3.1284E-02
 Diffusion constant #2           (Bohr^2)  = 1.8264E-02
 Correlation time                 (steps)  = 1.6375E+00 +- 2.7162E-01
 Efficiency                  (au^-2 s^-1)  = 1.0821E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.658432240184
  Standard error                        +/-           0.015817237505

  Kinetic energy KEI (used in Total) (au) =          22.501921491214
  Standard error                        +/-           0.665141125859

  Kinetic energy TI                  (au) =          23.463472420022
  Standard error                        +/-           0.346619657830

  Kinetic energy FISQ                (au) =          24.425023348830
  Standard error                        +/-           0.243448832129

  Potential energy                   (au) =         -47.160353731398
  Standard error                        +/-           0.667199735683

  e-e interaction                    (au) =           7.571722637765
  Standard error                        +/-           0.077388113596

  e-n interaction                    (au) =         -54.732076369163
  Standard error                        +/-           0.699790880597

  Variance of local energy           (au) =           0.282161711557
  Standard error                        +/-           0.032148847072

  Maximum distance from origin       (au) =           7.065231901644


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  52.0833
 Acceptance ratio #2 <level 1>        (%)  =  52.3417
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1556
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.6417
 Diffusion constant #1           (Bohr^2)  = 3.1149E-02
 Diffusion constant #2           (Bohr^2)  = 1.7039E-02
 Correlation time                 (steps)  = 1.6708E+00 +- 2.8499E-01
 Efficiency                  (au^-2 s^-1)  = 1.4038E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.603926243978
  Standard error                        +/-           0.013863106229

  Kinetic energy KEI (used in Total) (au) =          19.660451269379
  Standard error                        +/-           0.703338948739

  Kinetic energy TI                  (au) =          21.939495567626
  Standard error                        +/-           0.349920763349

  Kinetic energy FISQ                (au) =          24.218539865874
  Standard error                        +/-           0.155997323546

  Potential energy                   (au) =         -44.264377513357
  Standard error                        +/-           0.705892251633

  e-e interaction                    (au) =           7.505769660468
  Standard error                        +/-           0.087292188228

  e-n interaction                    (au) =         -51.770147173824
  Standard error                        +/-           0.755422246414

  Variance of local energy           (au) =           0.213174526145
  Standard error                        +/-           0.016797199196

  Maximum distance from origin       (au) =           6.465836444419


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  52.0222
 Acceptance ratio #2 <level 1>        (%)  =  51.7500
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1333
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.7750
 Diffusion constant #1           (Bohr^2)  = 2.8045E-02
 Diffusion constant #2           (Bohr^2)  = 1.7139E-02
 Correlation time                 (steps)  = 1.9270E+00 +- 4.1158E-01
 Efficiency                  (au^-2 s^-1)  = 1.3050E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.612233097000
  Standard error                        +/-           0.013749248643

  Kinetic energy KEI (used in Total) (au) =          22.058756141595
  Standard error                        +/-           0.925657379431

  Kinetic energy TI                  (au) =          23.431807393501
  Standard error                        +/-           0.526277531310

  Kinetic energy FISQ                (au) =          24.804858645406
  Standard error                        +/-           0.405084443045

  Potential energy                   (au) =         -46.670989238595
  Standard error                        +/-           0.929558242842

  e-e interaction                    (au) =           7.490828674013
  Standard error                        +/-           0.079135349026

  e-n interaction                    (au) =         -54.161817912608
  Standard error                        +/-           0.937048408712

  Variance of local energy           (au) =           0.198827608992
  Standard error                        +/-           0.013917982311

  Maximum distance from origin       (au) =           8.267047406039


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  52.5000
 Acceptance ratio #2 <level 1>        (%)  =  52.3000
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.6611
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.4000
 Diffusion constant #1           (Bohr^2)  = 3.0032E-02
 Diffusion constant #2           (Bohr^2)  = 1.7592E-02
 Correlation time                 (steps)  = 1.8729E+00 +- 3.3452E-01
 Efficiency                  (au^-2 s^-1)  = 1.2489E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.638660202842
  Standard error                        +/-           0.014261315805

  Kinetic energy KEI (used in Total) (au) =          20.617193187194
  Standard error                        +/-           0.664441864267

  Kinetic energy TI                  (au) =          22.849210315756
  Standard error                        +/-           0.403947533236

  Kinetic energy FISQ                (au) =          25.081227444317
  Standard error                        +/-           0.484754967914

  Potential energy                   (au) =         -45.255853390036
  Standard error                        +/-           0.669526636054

  e-e interaction                    (au) =           7.613498497851
  Standard error                        +/-           0.120713401548

  e-n interaction                    (au) =         -52.869351887887
  Standard error                        +/-           0.676426030256

  Variance of local energy           (au) =           0.213756466827
  Standard error                        +/-           0.011822515327

  Maximum distance from origin       (au) =           8.513434820568


 Time taken in block    : : :        0.0200

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.627628689580 +/- 0.004722591354      No correction
 -24.627628689580 +/- 0.006582379460      Correlation time method
 -24.627628689580 +/- 0.006954497890      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -24.627628689580 +/-       0.006954497890
    stderr:      0.006954497890 +/-       0.000797080394
    errfac:      1.466392716419 +/-       0.168068623047
    N_corr:      2.150307598766 +/-       0.492909209388
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   4.742589E-03   9.488974E-05
            2   5.240202E-03   1.483340E-04
            4   5.936832E-03   2.378541E-04
            8   6.376778E-03   3.618849E-04
           16   6.493134E-03   5.228074E-04
           32   6.954498E-03   7.970804E-04  *** BEST ***
           64   6.586904E-03   1.081967E-03
          128   7.088339E-03   1.692926E-03
          256   5.922803E-03   2.125392E-03
          512   6.274967E-03   3.695756E-03
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 0.235643465311 +- 0.010124107250

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


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================
 PERFORMING OPTIMIZATION CALCULATION No. 7
 =========================================

 Energy minimization configuration
 =================================

 Energy minimization internal setup:
 ---------------------------------------------------
 Optimize                       :  energy
 Target function                :  energy + 3*error
 xi parameter for semiorthog.   :  1.000000
 Weights in corr. sampling      :  yes
 Matrix regularization          :  normalized basis
 H matrix manipulation          :  on
 ---------------------------------------------------

 There are 46 optimizable parameters.
 Will optimize all of them.

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 8
 Number of configurations per MPI process              : 1250
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of -26.579915851050721 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                46
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :           146 KiB
 Vectors of size C              :           175 KiB
 Matrices of size P^2           :           103 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:           425 KiB
 ---------------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 J1  1.2633536E+00*     7.5779193E-01* J2  4.4612694E+00*     4.7213339E+00*
    -1.53960403E-02     6.18353138E-03    -6.50580134E-03    -5.69816892E-05
     9.50506307E-05     6.72406209E-05    -2.72153887E-05    -4.62553094E-03
     8.22876084E-03    -4.02447118E-03     1.53274323E-03    -4.89754088E-06
    -4.96556456E-05    -1.12522099E-05 J3  3.0000000E+00*     1.5837375E+01*
     4.3922786E+00*     4.3121619E+00*    -1.49515608E-05    -2.40150165E-06
    -1.53767617E-05    -2.90546267E-07     5.39537679E-06    -2.27543054E-06
    -5.56860280E-05     3.11874535E-05    -2.43805980E-05     4.27500823E-05
    -1.44752242E-04     5.87333899E-06    -3.20460991E-05     4.66506356E-06
    -1.75917614E-05     1.08320995E-03    -2.24327519E-06    -2.14134974E-05
     1.04314471E-04     1.90811086E-05     2.30095913E-05     5.89879742E-05
     1.81150645E-05     1.16774972E-05
    [*] : shallow parameters

                      Energy (a.u.) : -24.627628689579815
                       Error (a.u.) : 4.8807179036772690E-003
                    Variance (a.u.) : 0.23821407255275834

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 J1  1.30889786E+00     7.91696137E-01 J2  4.46573510E+00     4.65992405E+00
    -1.47689759E-02     6.54469505E-03    -6.19456494E-03     5.21783822E-04
    -1.50581952E-06     3.65826088E-06    -1.47182350E-05    -3.26175995E-03
     8.97494875E-03    -3.18448731E-03     1.82598625E-03    -1.12831537E-04
    -6.93070464E-05     6.71265465E-06 J3  3.00000000E+00     1.24544230E+01
     4.56330827E+00     4.45079271E+00    -1.05667247E-05    -2.80515581E-06
    -1.24208049E-05     8.62189490E-07     5.11155489E-06    -2.77552560E-06
    -3.75315465E-05     1.92534529E-05    -1.45543987E-05     3.01712974E-05
    -9.54038946E-05    -2.90641327E-07    -1.60306162E-05     1.80412733E-05
    -1.25654279E-05     4.30070853E-04    -6.56952072E-06    -7.48796936E-05
     7.25302171E-05     2.73774169E-05    -2.11555493E-05     4.02914898E-05
     2.37223635E-05     1.78017106E-05

                      Energy (a.u.) : -24.639294504157860
                       Error (a.u.) : 5.1431292469275641E-003
                    Variance (a.u.) : 0.26451778450601693

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 J1  1.30889825E+00     7.91696503E-01 J2  4.46573505E+00     4.65992381E+00
    -1.47689754E-02     6.54469444E-03    -6.19456513E-03     5.21783756E-04
    -1.50584556E-06     3.65825092E-06    -1.47182385E-05    -3.26175908E-03
     8.97494452E-03    -3.18448843E-03     1.82598605E-03    -1.12831572E-04
    -6.93070508E-05     6.71265486E-06 J3  3.00000000E+00     1.24544168E+01
     4.56330833E+00     4.45079281E+00    -1.05667265E-05    -2.80515616E-06
    -1.24207922E-05     8.62189287E-07     5.11155802E-06    -2.77552332E-06
    -3.75315499E-05     1.92534639E-05    -1.45543953E-05     3.01712961E-05
    -9.54038606E-05    -2.90628857E-07    -1.60306169E-05     1.80412896E-05
    -1.25654216E-05     4.30071054E-04    -6.56952532E-06    -7.48796546E-05
     7.25302106E-05     2.73774372E-05    -2.11552262E-05     4.02914975E-05
     2.37224744E-05     1.78018655E-05

                      Energy (a.u.) : -24.639294431906858
                       Error (a.u.) : 5.1431049757508654E-003
                    Variance (a.u.) : 0.26451528791593309

 Criterion for convergence satisfied.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 8
 =========================================================


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  DTVMC #1:   1.9927E-01 (optimized)
  DTVMC #2:   1.2280E-01 (optimized)
 Done. [total CPU time: 0s]

 Finding optimal inner loop length (500 additional moves).
  Optimized vmc_decorr_period: 5
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio #1 <level 1>        (%)  =  51.9867
 Acceptance ratio #2 <level 1>        (%)  =  51.7000
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1467
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.1500
 Diffusion constant #1           (Bohr^2)  = 3.3627E-02
 Diffusion constant #2           (Bohr^2)  = 1.8122E-02
 Correlation time                 (steps)  = 2.1716E+00 +- 4.1658E-01
 Efficiency                  (au^-2 s^-1)  = 6.1118E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.636745236011
  Standard error                        +/-           0.015923550972

  Kinetic energy KEI (used in Total) (au) =          25.557840493323
  Standard error                        +/-           0.991478731433

  Kinetic energy TI                  (au) =          25.303365116180
  Standard error                        +/-           0.496695669706

  Kinetic energy FISQ                (au) =          25.048889739036
  Standard error                        +/-           0.229149480293

  Potential energy                   (au) =         -50.194585729334
  Standard error                        +/-           0.987554135858

  e-e interaction                    (au) =           7.812648485663
  Standard error                        +/-           0.092598914526

  e-n interaction                    (au) =         -58.007234214997
  Standard error                        +/-           1.016133137685

  Variance of local energy           (au) =           0.251126943766
  Standard error                        +/-           0.014152581565

  Maximum distance from origin       (au) =           8.166568018053


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  52.4867
 Acceptance ratio #2 <level 1>        (%)  =  50.6700
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.8400
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.1000
 Diffusion constant #1           (Bohr^2)  = 3.1357E-02
 Diffusion constant #2           (Bohr^2)  = 1.8368E-02
 Correlation time                 (steps)  = 2.9871E+00 +- 6.8135E-01
 Efficiency                  (au^-2 s^-1)  = 5.2600E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.620734288144
  Standard error                        +/-           0.017484139148

  Kinetic energy KEI (used in Total) (au) =          25.044481268235
  Standard error                        +/-           0.786627426868

  Kinetic energy TI                  (au) =          24.990570989600
  Standard error                        +/-           0.410879927716

  Kinetic energy FISQ                (au) =          24.936660710964
  Standard error                        +/-           0.217816717613

  Potential energy                   (au) =         -49.665215556379
  Standard error                        +/-           0.778943563577

  e-e interaction                    (au) =           7.874560714602
  Standard error                        +/-           0.090110847661

  e-n interaction                    (au) =         -57.539776270981
  Standard error                        +/-           0.807516185787

  Variance of local energy           (au) =           0.318218155431
  Standard error                        +/-           0.028176379443

  Maximum distance from origin       (au) =           6.460889710018


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  51.4533
 Acceptance ratio #2 <level 1>        (%)  =  50.7000
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7533
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.1900
 Diffusion constant #1           (Bohr^2)  = 2.7657E-02
 Diffusion constant #2           (Bohr^2)  = 1.8916E-02
 Correlation time                 (steps)  = 2.9050E+00 +- 8.1536E-01
 Efficiency                  (au^-2 s^-1)  = 5.2076E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.586851958088
  Standard error                        +/-           0.016651187702

  Kinetic energy KEI (used in Total) (au) =          36.645166470164
  Standard error                        +/-           2.651447043186

  Kinetic energy TI                  (au) =          30.746568111608
  Standard error                        +/-           1.329362710865

  Kinetic energy FISQ                (au) =          24.847969753052
  Standard error                        +/-           0.161083852090

  Potential energy                   (au) =         -61.232018428252
  Standard error                        +/-           2.649928826434

  e-e interaction                    (au) =           8.008903030142
  Standard error                        +/-           0.081993939311

  e-n interaction                    (au) =         -69.240921458394
  Standard error                        +/-           2.662738721894

  Variance of local energy           (au) =           0.330504736102
  Standard error                        +/-           0.030708992235

  Maximum distance from origin       (au) =           7.135897683132


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  51.6600
 Acceptance ratio #2 <level 1>        (%)  =  50.5200
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.9333
 Acceptance ratio #2 <levels 1-2>     (%)  =  48.7400
 Diffusion constant #1           (Bohr^2)  = 3.2094E-02
 Diffusion constant #2           (Bohr^2)  = 1.9719E-02
 Correlation time                 (steps)  = 2.4711E+00 +- 4.7992E-01
 Efficiency                  (au^-2 s^-1)  = 7.7632E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.603667784690
  Standard error                        +/-           0.016330080058

  Kinetic energy KEI (used in Total) (au) =          24.297683049943
  Standard error                        +/-           0.870959241963

  Kinetic energy TI                  (au) =          24.611169591030
  Standard error                        +/-           0.450965338128

  Kinetic energy FISQ                (au) =          24.924656132118
  Standard error                        +/-           0.217772083965

  Potential energy                   (au) =         -48.901350834632
  Standard error                        +/-           0.863537071419

  e-e interaction                    (au) =           7.883472335073
  Standard error                        +/-           0.072532844798

  e-n interaction                    (au) =         -56.784823169705
  Standard error                        +/-           0.901432496446

  Variance of local energy           (au) =           0.260627955102
  Standard error                        +/-           0.017125297752

  Maximum distance from origin       (au) =           7.705921409386


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  51.2333
 Acceptance ratio #2 <level 1>        (%)  =  50.9700
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.5067
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.3500
 Diffusion constant #1           (Bohr^2)  = 2.9925E-02
 Diffusion constant #2           (Bohr^2)  = 1.8670E-02
 Correlation time                 (steps)  = 2.5348E+00 +- 6.0461E-01
 Efficiency                  (au^-2 s^-1)  = 7.0286E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.652443962599
  Standard error                        +/-           0.016189544224

  Kinetic energy KEI (used in Total) (au) =          24.878558584688
  Standard error                        +/-           0.807492200917

  Kinetic energy TI                  (au) =          24.850541630520
  Standard error                        +/-           0.409492845706

  Kinetic energy FISQ                (au) =          24.822524676352
  Standard error                        +/-           0.146312840376

  Potential energy                   (au) =         -49.531002547287
  Standard error                        +/-           0.804492610394

  e-e interaction                    (au) =           7.527849491490
  Standard error                        +/-           0.070059775944

  e-n interaction                    (au) =         -57.058852038777
  Standard error                        +/-           0.826409799423

  Variance of local energy           (au) =           0.280639698209
  Standard error                        +/-           0.020065476787

  Maximum distance from origin       (au) =           8.777972850893


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  50.3867
 Acceptance ratio #2 <level 1>        (%)  =  52.0300
 Acceptance ratio #1 <levels 1-2>     (%)  =  48.7667
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2400
 Diffusion constant #1           (Bohr^2)  = 3.0908E-02
 Diffusion constant #2           (Bohr^2)  = 1.8796E-02
 Correlation time                 (steps)  = 3.8790E+00 +- 1.2015E+00
 Efficiency                  (au^-2 s^-1)  = 3.9521E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.639194887779
  Standard error                        +/-           0.016693417000

  Kinetic energy KEI (used in Total) (au) =          26.838332218994
  Standard error                        +/-           1.025336993802

  Kinetic energy TI                  (au) =          26.187503228181
  Standard error                        +/-           0.616199424384

  Kinetic energy FISQ                (au) =          25.536674237368
  Standard error                        +/-           0.715119761704

  Potential energy                   (au) =         -51.477527106772
  Standard error                        +/-           1.022160150840

  e-e interaction                    (au) =           8.046861253855
  Standard error                        +/-           0.076991081258

  e-n interaction                    (au) =         -59.524388360628
  Standard error                        +/-           1.057554155250

  Variance of local energy           (au) =           0.326140830298
  Standard error                        +/-           0.024298093814

  Maximum distance from origin       (au) =           6.743825700650


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  52.6733
 Acceptance ratio #2 <level 1>        (%)  =  50.4200
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.8267
 Acceptance ratio #2 <levels 1-2>     (%)  =  48.7100
 Diffusion constant #1           (Bohr^2)  = 2.8215E-02
 Diffusion constant #2           (Bohr^2)  = 1.8727E-02
 Correlation time                 (steps)  = 2.1555E+00 +- 3.9169E-01
 Efficiency                  (au^-2 s^-1)  = 6.4052E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.643725009595
  Standard error                        +/-           0.016804094920

  Kinetic energy KEI (used in Total) (au) =          20.150509830544
  Standard error                        +/-           0.539632538994

  Kinetic energy TI                  (au) =          22.544724527311
  Standard error                        +/-           0.262967484038

  Kinetic energy FISQ                (au) =          24.938939224077
  Standard error                        +/-           0.157497177888

  Potential energy                   (au) =         -44.794234840140
  Standard error                        +/-           0.536297441485

  e-e interaction                    (au) =           7.784528686602
  Standard error                        +/-           0.083902625180

  e-n interaction                    (au) =         -52.578763526742
  Standard error                        +/-           0.565014659661

  Variance of local energy           (au) =           0.241448269322
  Standard error                        +/-           0.013463941744

  Maximum distance from origin       (au) =           7.498049360280


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.1867
 Acceptance ratio #2 <level 1>        (%)  =  51.0400
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.4600
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.1900
 Diffusion constant #1           (Bohr^2)  = 3.1367E-02
 Diffusion constant #2           (Bohr^2)  = 1.9306E-02
 Correlation time                 (steps)  = 2.9626E+00 +- 9.0601E-01
 Efficiency                  (au^-2 s^-1)  = 6.3615E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.606787288624
  Standard error                        +/-           0.016139860990

  Kinetic energy KEI (used in Total) (au) =          28.461341093652
  Standard error                        +/-           0.984958310335

  Kinetic energy TI                  (au) =          26.674391154134
  Standard error                        +/-           0.491026311411

  Kinetic energy FISQ                (au) =          24.887441214615
  Standard error                        +/-           0.201408988759

  Potential energy                   (au) =         -53.068128382277
  Standard error                        +/-           0.980840281864

  e-e interaction                    (au) =           7.884177409556
  Standard error                        +/-           0.085488694398

  e-n interaction                    (au) =         -60.952305791832
  Standard error                        +/-           1.006334222068

  Variance of local energy           (au) =           0.265295156557
  Standard error                        +/-           0.015705233372

  Maximum distance from origin       (au) =           7.180634281076


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  50.8333
 Acceptance ratio #2 <level 1>        (%)  =  51.3800
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.2267
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0100
 Diffusion constant #1           (Bohr^2)  = 3.1106E-02
 Diffusion constant #2           (Bohr^2)  = 1.8966E-02
 Correlation time                 (steps)  = 2.0489E+00 +- 3.8998E-01
 Efficiency                  (au^-2 s^-1)  = 7.7021E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.664057420181
  Standard error                        +/-           0.018168010277

  Kinetic energy KEI (used in Total) (au) =          23.337776146449
  Standard error                        +/-           0.636783132005

  Kinetic energy TI                  (au) =          24.188087992120
  Standard error                        +/-           0.336547888461

  Kinetic energy FISQ                (au) =          25.038399837792
  Standard error                        +/-           0.211783906266

  Potential energy                   (au) =         -48.001833566629
  Standard error                        +/-           0.630111396473

  e-e interaction                    (au) =           7.868870890607
  Standard error                        +/-           0.079745490185

  e-n interaction                    (au) =         -55.870704457236
  Standard error                        +/-           0.664766009435

  Variance of local energy           (au) =           0.316886722526
  Standard error                        +/-           0.028291504934

  Maximum distance from origin       (au) =           6.842131204178


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  52.0533
 Acceptance ratio #2 <level 1>        (%)  =  50.1700
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.2600
 Acceptance ratio #2 <levels 1-2>     (%)  =  48.3600
 Diffusion constant #1           (Bohr^2)  = 2.9964E-02
 Diffusion constant #2           (Bohr^2)  = 1.8368E-02
 Correlation time                 (steps)  = 2.7345E+00 +- 8.6185E-01
 Efficiency                  (au^-2 s^-1)  = 6.1462E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.614909057823
  Standard error                        +/-           0.015341851483

  Kinetic energy KEI (used in Total) (au) =          26.320818709346
  Standard error                        +/-           0.872764041130

  Kinetic energy TI                  (au) =          25.644554790916
  Standard error                        +/-           0.469587655260

  Kinetic energy FISQ                (au) =          24.968290872487
  Standard error                        +/-           0.348779550897

  Potential energy                   (au) =         -50.935727767169
  Standard error                        +/-           0.867723261873

  e-e interaction                    (au) =           8.035847663016
  Standard error                        +/-           0.096525474399

  e-n interaction                    (au) =         -58.971575430184
  Standard error                        +/-           0.919110419517

  Variance of local energy           (au) =           0.297496695129
  Standard error                        +/-           0.020781276430

  Maximum distance from origin       (au) =           8.584385818531


 Time taken in block    : : :        0.0200

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.626911689353 +/- 0.005248903572      No correction
 -24.626911689353 +/- 0.008600850856      Correlation time method
 -24.626911689353 +/- 0.008063770113      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -24.626911689353 +/-       0.008063770113
    stderr:      0.008063770113 +/-       0.000924218134
    errfac:      1.530803348190 +/-       0.175450960718
    N_corr:      2.343358890829 +/-       0.537161836220
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   5.267672E-03   1.053956E-04
            2   6.273412E-03   1.775810E-04
            4   6.920021E-03   2.772448E-04
            8   7.781897E-03   4.416261E-04
           16   8.184790E-03   6.590145E-04
           32   8.063770E-03   9.242181E-04  *** BEST ***
           64   6.447677E-03   1.059097E-03
          128   6.267920E-03   1.496983E-03
          256   8.463294E-03   3.037045E-03
          512   1.022035E-02   6.019461E-03
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 0.288838516244 +- 0.010508044544

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


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================
 PERFORMING OPTIMIZATION CALCULATION No. 8
 =========================================

 Energy minimization configuration
 =================================

 Energy minimization internal setup:
 ---------------------------------------------------
 Optimize                       :  energy
 Target function                :  energy + 3*error
 xi parameter for semiorthog.   :  1.000000
 Weights in corr. sampling      :  yes
 Matrix regularization          :  normalized basis
 H matrix manipulation          :  on
 ---------------------------------------------------

 There are 46 optimizable parameters.
 Will optimize all of them.

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 8
 Number of configurations per MPI process              : 1250
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of -26.796771778059050 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                46
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :           146 KiB
 Vectors of size C              :           175 KiB
 Matrices of size P^2           :           103 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:           425 KiB
 ---------------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 J1  1.3088983E+00*     7.9169650E-01* J2  4.4657351E+00*     4.6599238E+00*
    -1.47689754E-02     6.54469444E-03    -6.19456513E-03     5.21783756E-04
    -1.50584556E-06     3.65825092E-06    -1.47182385E-05    -3.26175908E-03
     8.97494452E-03    -3.18448843E-03     1.82598605E-03    -1.12831572E-04
    -6.93070508E-05     6.71265486E-06 J3  3.0000000E+00*     1.2454417E+01*
     4.5633083E+00*     4.4507928E+00*    -1.05667265E-05    -2.80515616E-06
    -1.24207922E-05     8.62189287E-07     5.11155802E-06    -2.77552332E-06
    -3.75315499E-05     1.92534639E-05    -1.45543953E-05     3.01712961E-05
    -9.54038606E-05    -2.90628857E-07    -1.60306169E-05     1.80412896E-05
    -1.25654216E-05     4.30071054E-04    -6.56952532E-06    -7.48796546E-05
     7.25302106E-05     2.73774372E-05    -2.11552262E-05     4.02914975E-05
     2.37224744E-05     1.78018655E-05
    [*] : shallow parameters

                      Energy (a.u.) : -24.626911689353378
                       Error (a.u.) : 5.4246502217641830E-003
                    Variance (a.u.) : 0.29426830028486195

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 J1  1.24950249E+00     7.88925192E-01 J2  4.50570841E+00     4.65181223E+00
    -1.48185261E-02     6.08118662E-03    -6.05006609E-03     5.53985997E-04
    -2.19080903E-06     4.34471943E-06    -1.35049356E-05    -3.13151850E-03
     8.70850976E-03    -3.22204473E-03     1.85447646E-03    -1.08811231E-04
    -6.72280057E-05     8.65238597E-06 J3  3.00000000E+00     1.01189430E+01
     4.59613354E+00     4.49512427E+00    -1.20039412E-05    -4.14875255E-06
    -8.97483315E-06    -7.69666989E-07     3.47054225E-06    -2.98454160E-06
    -3.70703950E-05     1.90865801E-05    -1.53219057E-05     2.91954527E-05
    -9.99349881E-05    -8.11811903E-07    -1.65794024E-05     1.38756956E-05
    -1.02243081E-05     5.02048013E-04    -1.87674906E-06    -4.43478972E-05
     7.27137010E-05     2.07315070E-05    -4.53278563E-06     3.89466123E-05
     2.35623615E-05     4.60818803E-06

                      Energy (a.u.) : -24.640978510431168
                       Error (a.u.) : 5.0719716002134005E-003
                    Variance (a.u.) : 0.25724895913371282

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 J1  1.24950249E+00     7.88925192E-01 J2  4.50570841E+00     4.65181223E+00
    -1.48185261E-02     6.08118662E-03    -6.05006609E-03     5.53985997E-04
    -2.19080903E-06     4.34471943E-06    -1.35049356E-05    -3.13151850E-03
     8.70850976E-03    -3.22204473E-03     1.85447646E-03    -1.08811231E-04
    -6.72280057E-05     8.65238597E-06 J3  3.00000000E+00     1.01189430E+01
     4.59613354E+00     4.49512427E+00    -1.20039412E-05    -4.14875255E-06
    -8.97483315E-06    -7.69666989E-07     3.47054225E-06    -2.98454160E-06
    -3.70703950E-05     1.90865801E-05    -1.53219057E-05     2.91954527E-05
    -9.99349881E-05    -8.11811903E-07    -1.65794024E-05     1.38756956E-05
    -1.02243081E-05     5.02048013E-04    -1.87674906E-06    -4.43478972E-05
     7.27137010E-05     2.07315070E-05    -4.53278563E-06     3.89466123E-05
     2.35623615E-05     4.60818803E-06

                      Energy (a.u.) : -24.640978510431168
                       Error (a.u.) : 5.0719716002134005E-003
                    Variance (a.u.) : 0.25724895913371282

 Criterion for convergence satisfied.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 9
 =========================================================


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  DTVMC #1:   1.9934E-01 (optimized)
  DTVMC #2:   1.1276E-01 (optimized)
 Done. [total CPU time: 0s]

 Finding optimal inner loop length (500 additional moves).
  Optimized vmc_decorr_period: 6
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio #1 <level 1>        (%)  =  51.7722
 Acceptance ratio #2 <level 1>        (%)  =  53.1333
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.8056
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.2833
 Diffusion constant #1           (Bohr^2)  = 3.1214E-02
 Diffusion constant #2           (Bohr^2)  = 1.6941E-02
 Correlation time                 (steps)  = 1.9480E+00 +- 3.5434E-01
 Efficiency                  (au^-2 s^-1)  = 9.1018E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.668130516015
  Standard error                        +/-           0.016713233618

  Kinetic energy KEI (used in Total) (au) =          29.588987866105
  Standard error                        +/-           0.870704044490

  Kinetic energy TI                  (au) =          27.081101461304
  Standard error                        +/-           0.455811201353

  Kinetic energy FISQ                (au) =          24.573215056503
  Standard error                        +/-           0.319337147250

  Potential energy                   (au) =         -54.257118382120
  Standard error                        +/-           0.870929424729

  e-e interaction                    (au) =           7.687428348201
  Standard error                        +/-           0.075572347692

  e-n interaction                    (au) =         -61.944546730321
  Standard error                        +/-           0.878338819741

  Variance of local energy           (au) =           0.281946610218
  Standard error                        +/-           0.017701189370

  Maximum distance from origin       (au) =           7.727787056239


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  52.4944
 Acceptance ratio #2 <level 1>        (%)  =  51.0917
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.6833
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.1083
 Diffusion constant #1           (Bohr^2)  = 3.1661E-02
 Diffusion constant #2           (Bohr^2)  = 1.7500E-02
 Correlation time                 (steps)  = 3.9618E+00 +- 2.2412E+00
 Efficiency                  (au^-2 s^-1)  = 3.6406E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.643216395988
  Standard error                        +/-           0.014606376959

  Kinetic energy KEI (used in Total) (au) =          21.020081922304
  Standard error                        +/-           0.767070810737

  Kinetic energy TI                  (au) =          22.529858833900
  Standard error                        +/-           0.388868658363

  Kinetic energy FISQ                (au) =          24.039635745496
  Standard error                        +/-           0.115791544080

  Potential energy                   (au) =         -45.663298318292
  Standard error                        +/-           0.767655532238

  e-e interaction                    (au) =           7.646065107448
  Standard error                        +/-           0.071870541571

  e-n interaction                    (au) =         -53.309363425740
  Standard error                        +/-           0.801841335907

  Variance of local energy           (au) =           0.231062141966
  Standard error                        +/-           0.014414682434

  Maximum distance from origin       (au) =           8.243202324577


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.2611
 Acceptance ratio #2 <level 1>        (%)  =  52.5167
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.6667
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.7083
 Diffusion constant #1           (Bohr^2)  = 3.2473E-02
 Diffusion constant #2           (Bohr^2)  = 1.7450E-02
 Correlation time                 (steps)  = 2.2419E+00 +- 4.9768E-01
 Efficiency                  (au^-2 s^-1)  = 4.8662E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.628505596177
  Standard error                        +/-           0.018726335896

  Kinetic energy KEI (used in Total) (au) =          27.328249241849
  Standard error                        +/-           0.948653182046

  Kinetic energy TI                  (au) =          25.745895792819
  Standard error                        +/-           0.473041831479

  Kinetic energy FISQ                (au) =          24.163542343789
  Standard error                        +/-           0.152455797610

  Potential energy                   (au) =         -51.956754838026
  Standard error                        +/-           0.948743540531

  e-e interaction                    (au) =           7.668258279896
  Standard error                        +/-           0.087469048436

  e-n interaction                    (au) =         -59.625013117922
  Standard error                        +/-           0.986285364965

  Variance of local energy           (au) =           0.305549754672
  Standard error                        +/-           0.028989979860

  Maximum distance from origin       (au) =           8.914442982656


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  52.3667
 Acceptance ratio #2 <level 1>        (%)  =  52.9000
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.4889
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.3333
 Diffusion constant #1           (Bohr^2)  = 3.4366E-02
 Diffusion constant #2           (Bohr^2)  = 1.8278E-02
 Correlation time                 (steps)  = 2.1531E+00 +- 4.7997E-01
 Efficiency                  (au^-2 s^-1)  = 6.5448E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.605791990821
  Standard error                        +/-           0.013275053346

  Kinetic energy KEI (used in Total) (au) =          26.310875489166
  Standard error                        +/-           1.183901586465

  Kinetic energy TI                  (au) =          25.321443696423
  Standard error                        +/-           0.591347559911

  Kinetic energy FISQ                (au) =          24.332011903680
  Standard error                        +/-           0.133368430318

  Potential energy                   (au) =         -50.916667479987
  Standard error                        +/-           1.186493385291

  e-e interaction                    (au) =           7.469145255362
  Standard error                        +/-           0.069095427902

  e-n interaction                    (au) =         -58.385812735349
  Standard error                        +/-           1.212397138828

  Variance of local energy           (au) =           0.236560415021
  Standard error                        +/-           0.014299470745

  Maximum distance from origin       (au) =           7.336446873994


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.7111
 Acceptance ratio #2 <level 1>        (%)  =  51.9833
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.8111
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2583
 Diffusion constant #1           (Bohr^2)  = 3.1260E-02
 Diffusion constant #2           (Bohr^2)  = 1.8322E-02
 Correlation time                 (steps)  = 1.9811E+00 +- 3.7181E-01
 Efficiency                  (au^-2 s^-1)  = 1.0480E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.658335206260
  Standard error                        +/-           0.015869079604

  Kinetic energy KEI (used in Total) (au) =          21.651656695447
  Standard error                        +/-           0.941018433363

  Kinetic energy TI                  (au) =          22.895964375831
  Standard error                        +/-           0.475372499303

  Kinetic energy FISQ                (au) =          24.140272056215
  Standard error                        +/-           0.154022785222

  Potential energy                   (au) =         -46.309991901707
  Standard error                        +/-           0.944215317156

  e-e interaction                    (au) =           7.470515225248
  Standard error                        +/-           0.071353363904

  e-n interaction                    (au) =         -53.780507126955
  Standard error                        +/-           0.978287373805

  Variance of local energy           (au) =           0.240867974536
  Standard error                        +/-           0.017929009727

  Maximum distance from origin       (au) =           6.038909328411


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  51.5889
 Acceptance ratio #2 <level 1>        (%)  =  52.1083
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.6722
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0917
 Diffusion constant #1           (Bohr^2)  = 3.2753E-02
 Diffusion constant #2           (Bohr^2)  = 1.7178E-02
 Correlation time                 (steps)  = 1.6911E+00 +- 2.8945E-01
 Efficiency                  (au^-2 s^-1)  = 1.3907E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.610490387704
  Standard error                        +/-           0.014387914944

  Kinetic energy KEI (used in Total) (au) =          24.211456970746
  Standard error                        +/-           0.962008932378

  Kinetic energy TI                  (au) =          24.254660337173
  Standard error                        +/-           0.493720651554

  Kinetic energy FISQ                (au) =          24.297863703600
  Standard error                        +/-           0.171186216872

  Potential energy                   (au) =         -48.821947358450
  Standard error                        +/-           0.963901273291

  e-e interaction                    (au) =           7.807835802121
  Standard error                        +/-           0.075189834068

  e-n interaction                    (au) =         -56.629783160571
  Standard error                        +/-           0.997063721827

  Variance of local energy           (au) =           0.212631068420
  Standard error                        +/-           0.013134342416

  Maximum distance from origin       (au) =           9.507264681917


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  52.1333
 Acceptance ratio #2 <level 1>        (%)  =  51.5333
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1611
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.5833
 Diffusion constant #1           (Bohr^2)  = 3.2595E-02
 Diffusion constant #2           (Bohr^2)  = 1.7212E-02
 Correlation time                 (steps)  = 1.9295E+00 +- 3.6154E-01
 Efficiency                  (au^-2 s^-1)  = 1.0056E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.608851211706
  Standard error                        +/-           0.016000974235

  Kinetic energy KEI (used in Total) (au) =          27.179699504563
  Standard error                        +/-           0.972883542924

  Kinetic energy TI                  (au) =          25.873306730572
  Standard error                        +/-           0.510044936227

  Kinetic energy FISQ                (au) =          24.566913956580
  Standard error                        +/-           0.258141093115

  Potential energy                   (au) =         -51.788550716269
  Standard error                        +/-           0.975490286994

  e-e interaction                    (au) =           7.697400896008
  Standard error                        +/-           0.102052782354

  e-n interaction                    (au) =         -59.485951612277
  Standard error                        +/-           1.037453970128

  Variance of local energy           (au) =           0.257729927304
  Standard error                        +/-           0.025153916598

  Maximum distance from origin       (au) =           6.907164818312


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  51.8222
 Acceptance ratio #2 <level 1>        (%)  =  51.4750
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.9722
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.6833
 Diffusion constant #1           (Bohr^2)  = 3.0056E-02
 Diffusion constant #2           (Bohr^2)  = 1.7521E-02
 Correlation time                 (steps)  = 1.9817E+00 +- 3.9751E-01
 Efficiency                  (au^-2 s^-1)  = 8.8696E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.578729523817
  Standard error                        +/-           0.015782006029

  Kinetic energy KEI (used in Total) (au) =          27.626948383248
  Standard error                        +/-           0.650032927644

  Kinetic energy TI                  (au) =          26.051221577132
  Standard error                        +/-           0.358678753144

  Kinetic energy FISQ                (au) =          24.475494771015
  Standard error                        +/-           0.295783668608

  Potential energy                   (au) =         -52.205677907065
  Standard error                        +/-           0.650236945170

  e-e interaction                    (au) =           7.831045067961
  Standard error                        +/-           0.095779921551

  e-n interaction                    (au) =         -60.036722975026
  Standard error                        +/-           0.669794493608

  Variance of local energy           (au) =           0.284406691372
  Standard error                        +/-           0.024344968126

  Maximum distance from origin       (au) =           7.874858562636


 Time taken in block    : : :        0.0200


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

 Acceptance ratio #1 <level 1>        (%)  =  51.5722
 Acceptance ratio #2 <level 1>        (%)  =  53.1167
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.6778
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.2333
 Diffusion constant #1           (Bohr^2)  = 3.1565E-02
 Diffusion constant #2           (Bohr^2)  = 1.8359E-02
 Correlation time                 (steps)  = 1.5568E+00 +- 2.6284E-01
 Efficiency                  (au^-2 s^-1)  = 1.0065E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.636955499741
  Standard error                        +/-           0.014892598516

  Kinetic energy KEI (used in Total) (au) =          23.992744128315
  Standard error                        +/-           0.939583338999

  Kinetic energy TI                  (au) =          24.089982381490
  Standard error                        +/-           0.484118439719

  Kinetic energy FISQ                (au) =          24.187220634666
  Standard error                        +/-           0.149456297131

  Potential energy                   (au) =         -48.629699628057
  Standard error                        +/-           0.941610495979

  e-e interaction                    (au) =           7.651143047930
  Standard error                        +/-           0.083249939216

  e-n interaction                    (au) =         -56.280842675987
  Standard error                        +/-           0.990692759787

  Variance of local energy           (au) =           0.212744026767
  Standard error                        +/-           0.012597840616

  Maximum distance from origin       (au) =           7.599890763611


 Time taken in block    : : :        0.0300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.7611
 Acceptance ratio #2 <level 1>        (%)  =  52.5083
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.9722
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.6917
 Diffusion constant #1           (Bohr^2)  = 3.1961E-02
 Diffusion constant #2           (Bohr^2)  = 1.8203E-02
 Correlation time                 (steps)  = 2.0196E+00 +- 4.1399E-01
 Efficiency                  (au^-2 s^-1)  = 8.0710E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.571900652141
  Standard error                        +/-           0.013876121926

  Kinetic energy KEI (used in Total) (au) =          22.538723090523
  Standard error                        +/-           1.096985648299

  Kinetic energy TI                  (au) =          23.466026436973
  Standard error                        +/-           0.555319599071

  Kinetic energy FISQ                (au) =          24.393329783423
  Standard error                        +/-           0.240583796639

  Potential energy                   (au) =         -47.110623742664
  Standard error                        +/-           1.096527400350

  e-e interaction                    (au) =           7.476401487178
  Standard error                        +/-           0.074126565188

  e-n interaction                    (au) =         -54.587025229842
  Standard error                        +/-           1.108766003945

  Variance of local energy           (au) =           0.204455556737
  Standard error                        +/-           0.012889655344

  Maximum distance from origin       (au) =           7.262269219477


 Time taken in block    : : :        0.0300

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.621090698037 +/- 0.004903885335      No correction
 -24.621090698037 +/- 0.007184558584      Correlation time method
 -24.621090698037 +/- 0.009276064124      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -24.621090698037 +/-       0.009276064124
    stderr:      0.009276064124 +/-       0.001063163576
    errfac:      1.872713945801 +/-       0.214638582630
    N_corr:      3.507057522797 +/-       0.803913333996
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   4.953273E-03   9.910512E-05
            2   5.737910E-03   1.624226E-04
            4   6.373066E-03   2.553315E-04
            8   6.788779E-03   3.852662E-04
           16   7.933384E-03   6.387720E-04
           32   9.276064E-03   1.063164E-03  *** BEST ***
           64   8.485212E-03   1.393784E-03
          128   8.631720E-03   2.061536E-03
          256   1.041139E-02   3.736117E-03
          512   1.116021E-02   6.573009E-03
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 0.246795416701 +- 0.010918200654

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


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================
 PERFORMING OPTIMIZATION CALCULATION No. 9
 =========================================

 Energy minimization configuration
 =================================

 Energy minimization internal setup:
 ---------------------------------------------------
 Optimize                       :  energy
 Target function                :  energy + 3*error
 xi parameter for semiorthog.   :  1.000000
 Weights in corr. sampling      :  yes
 Matrix regularization          :  normalized basis
 H matrix manipulation          :  on
 ---------------------------------------------------

 There are 46 optimizable parameters.
 Will optimize all of them.

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 8
 Number of configurations per MPI process              : 1250
 Total number of configurations                        : 10000

 Stored VMC result suggests minimum energy of -26.622211877261527 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                46
 No. of configurations (C)      :             10000
 ---------------------------------------------------
 Configuration storage          :           146 KiB
 Vectors of size C              :           175 KiB
 Matrices of size P^2           :           103 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:           425 KiB
 ---------------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 J1  1.2495025E+00*     7.8892519E-01* J2  4.5057084E+00*     4.6518122E+00*
    -1.48185261E-02     6.08118662E-03    -6.05006609E-03     5.53985997E-04
    -2.19080903E-06     4.34471943E-06    -1.35049356E-05    -3.13151850E-03
     8.70850976E-03    -3.22204473E-03     1.85447646E-03    -1.08811231E-04
    -6.72280057E-05     8.65238597E-06 J3  3.0000000E+00*     1.0118943E+01*
     4.5961335E+00*     4.4951243E+00*    -1.20039412E-05    -4.14875255E-06
    -8.97483315E-06    -7.69666989E-07     3.47054225E-06    -2.98454160E-06
    -3.70703950E-05     1.90865801E-05    -1.53219057E-05     2.91954527E-05
    -9.99349881E-05    -8.11811903E-07    -1.65794024E-05     1.38756956E-05
    -1.02243081E-05     5.02048013E-04    -1.87674906E-06    -4.43478972E-05
     7.27137010E-05     2.07315070E-05    -4.53278563E-06     3.89466123E-05
     2.35623615E-05     4.60818803E-06
    [*] : shallow parameters

                      Energy (a.u.) : -24.621090698037040
                       Error (a.u.) : 5.0028029480612135E-003
                    Variance (a.u.) : 0.25028037337129966

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 J1  1.25075748E+00     7.92211092E-01 J2  4.50688020E+00     4.65161507E+00
    -1.48270143E-02     6.05710566E-03    -6.05298688E-03     5.56690496E-04
    -6.81594358E-07     4.86850309E-06    -1.33616195E-05    -3.13550871E-03
     8.72702533E-03    -3.21473196E-03     1.85501349E-03    -1.10284964E-04
    -6.82676514E-05     8.17976418E-06 J3  3.00000000E+00     1.01498723E+01
     4.59634034E+00     4.49527032E+00    -1.19934091E-05    -4.07649821E-06
    -8.89542070E-06    -7.46951672E-07     3.50631787E-06    -2.92637500E-06
    -3.70534069E-05     1.90917912E-05    -1.53048043E-05     2.92217689E-05
    -1.00334886E-04    -9.59824783E-07    -1.65645297E-05     1.35863595E-05
    -1.03423853E-05     5.00473022E-04    -1.89816796E-06    -4.53043917E-05
     7.27652152E-05     2.05099511E-05    -5.95978654E-06     3.87969418E-05
     2.31506241E-05     5.59197758E-06

                      Energy (a.u.) : -24.621198652871172
                       Error (a.u.) : 4.9842303065806819E-003
                    Variance (a.u.) : 0.24842551749037356

 Computing derivatives.
 Done. [total CPU time: 1s]

 Performing matrix algebra.
  Found 1 parameter with negligible derivative.
  Found 1 singularity inverting S (stage 1).
  Found 1 singularity inverting S (stage 2).
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 J1  1.25075748E+00     7.92211092E-01 J2  4.50688020E+00     4.65161507E+00
    -1.48270143E-02     6.05710566E-03    -6.05298688E-03     5.56690496E-04
    -6.81594358E-07     4.86850309E-06    -1.33616195E-05    -3.13550871E-03
     8.72702533E-03    -3.21473196E-03     1.85501349E-03    -1.10284964E-04
    -6.82676514E-05     8.17976418E-06 J3  3.00000000E+00     1.01498723E+01
     4.59634034E+00     4.49527032E+00    -1.19934091E-05    -4.07649821E-06
    -8.89542070E-06    -7.46951672E-07     3.50631787E-06    -2.92637500E-06
    -3.70534069E-05     1.90917912E-05    -1.53048043E-05     2.92217689E-05
    -1.00334886E-04    -9.59824783E-07    -1.65645297E-05     1.35863595E-05
    -1.03423853E-05     5.00473022E-04    -1.89816796E-06    -4.53043917E-05
     7.27652152E-05     2.05099511E-05    -5.95978654E-06     3.87969418E-05
     2.31506241E-05     5.59197758E-06

                      Energy (a.u.) : -24.621198652871172
                       Error (a.u.) : 4.9842303065806819E-003
                    Variance (a.u.) : 0.24842551749037356

 Criterion for convergence satisfied.


 *     *     *     *     *     *     *     *     *     *     *     *

 ====================================
 PERFORMING POST-FIT VMC CALCULATION.
 ====================================


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  DTVMC #1:   1.9918E-01 (optimized)
  DTVMC #2:   1.1746E-01 (optimized)
 Done. [total CPU time: 0s]

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

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

 Starting VMC.

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

 Acceptance ratio #1 <level 1>        (%)  =  51.6778
 Acceptance ratio #2 <level 1>        (%)  =  52.7667
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7222
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.8000
 Diffusion constant #1           (Bohr^2)  = 3.1879E-02
 Diffusion constant #2           (Bohr^2)  = 1.7126E-02
 Correlation time                 (steps)  = 2.6486E+00 +- 7.5143E-01
 Efficiency                  (au^-2 s^-1)  = 1.3972E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.607982470079
  Standard error                        +/-           0.018151530318

  Kinetic energy KEI (used in Total) (au) =          21.796479264052
  Standard error                        +/-           0.692457982699

  Kinetic energy TI                  (au) =          23.528147747094
  Standard error                        +/-           0.504110035973

  Kinetic energy FISQ                (au) =          25.259816230137
  Standard error                        +/-           0.658365678370

  Potential energy                   (au) =         -46.404461734131
  Standard error                        +/-           0.691206711538

  e-e interaction                    (au) =           7.547117076667
  Standard error                        +/-           0.064718013766

  e-n interaction                    (au) =         -53.951578810798
  Standard error                        +/-           0.723674224055

  Variance of local energy           (au) =           0.270177538011
  Standard error                        +/-           0.026425055173

  Maximum distance from origin       (au) =           7.494621883862


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  50.2444
 Acceptance ratio #2 <level 1>        (%)  =  51.4167
 Acceptance ratio #1 <levels 1-2>     (%)  =  48.2556
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.9167
 Diffusion constant #1           (Bohr^2)  = 3.1942E-02
 Diffusion constant #2           (Bohr^2)  = 1.7649E-02
 Correlation time                 (steps)  = 3.1508E+00 +- 1.0174E+00
 Efficiency                  (au^-2 s^-1)  = 1.6440E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.591301925064
  Standard error                        +/-           0.014098295357

  Kinetic energy KEI (used in Total) (au) =          24.826081890507
  Standard error                        +/-           0.591446727721

  Kinetic energy TI                  (au) =          24.508445522400
  Standard error                        +/-           0.311327381915

  Kinetic energy FISQ                (au) =          24.190809154294
  Standard error                        +/-           0.150478622620

  Potential energy                   (au) =         -49.417383815571
  Standard error                        +/-           0.591305733567

  e-e interaction                    (au) =           8.081622796615
  Standard error                        +/-           0.077006727552

  e-n interaction                    (au) =         -57.499006612187
  Standard error                        +/-           0.630111602282

  Variance of local energy           (au) =           0.193157042042
  Standard error                        +/-           0.012060963520

  Maximum distance from origin       (au) =           6.781279111756


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  51.4000
 Acceptance ratio #2 <level 1>        (%)  =  51.8667
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.6889
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.1500
 Diffusion constant #1           (Bohr^2)  = 3.1278E-02
 Diffusion constant #2           (Bohr^2)  = 1.9620E-02
 Correlation time                 (steps)  = 3.1303E+00 +- 8.3970E-01
 Efficiency                  (au^-2 s^-1)  = 1.3502E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.644984007452
  Standard error                        +/-           0.016757822153

  Kinetic energy KEI (used in Total) (au) =          29.624594492436
  Standard error                        +/-           1.332396099339

  Kinetic energy TI                  (au) =          26.935249181221
  Standard error                        +/-           0.664607354088

  Kinetic energy FISQ                (au) =          24.245903870006
  Standard error                        +/-           0.157093885632

  Potential energy                   (au) =         -54.269578499889
  Standard error                        +/-           1.332054913602

  e-e interaction                    (au) =           7.695080860208
  Standard error                        +/-           0.088803844036

  e-n interaction                    (au) =         -61.964659360096
  Standard error                        +/-           1.380402217091

  Variance of local energy           (au) =           0.236555520208
  Standard error                        +/-           0.015332468989

  Maximum distance from origin       (au) =           7.407403361492


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  52.0333
 Acceptance ratio #2 <level 1>        (%)  =  52.0667
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.2444
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2500
 Diffusion constant #1           (Bohr^2)  = 3.0481E-02
 Diffusion constant #2           (Bohr^2)  = 1.8788E-02
 Correlation time                 (steps)  = 5.0911E+00 +- 2.3695E+00
 Efficiency                  (au^-2 s^-1)  = 7.9529E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.684721801276
  Standard error                        +/-           0.016403530636

  Kinetic energy KEI (used in Total) (au) =          21.365421149170
  Standard error                        +/-           0.573322761629

  Kinetic energy TI                  (au) =          22.951928155043
  Standard error                        +/-           0.307026790900

  Kinetic energy FISQ                (au) =          24.538435160917
  Standard error                        +/-           0.198153982288

  Potential energy                   (au) =         -46.050142950445
  Standard error                        +/-           0.577333813523

  e-e interaction                    (au) =           7.511569144106
  Standard error                        +/-           0.077072128343

  e-n interaction                    (au) =         -53.561712094552
  Standard error                        +/-           0.584870925132

  Variance of local energy           (au) =           0.247112925697
  Standard error                        +/-           0.019848919542

  Maximum distance from origin       (au) =           8.137992834802


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  51.9111
 Acceptance ratio #2 <level 1>        (%)  =  51.0000
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1000
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.4000
 Diffusion constant #1           (Bohr^2)  = 3.2275E-02
 Diffusion constant #2           (Bohr^2)  = 1.6332E-02
 Correlation time                 (steps)  = 2.9645E+00 +- 6.4181E-01
 Efficiency                  (au^-2 s^-1)  = 1.6774E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.638456936824
  Standard error                        +/-           0.013258681094

  Kinetic energy KEI (used in Total) (au) =          19.120146946922
  Standard error                        +/-           0.439655810759

  Kinetic energy TI                  (au) =          21.653583154407
  Standard error                        +/-           0.240170592088

  Kinetic energy FISQ                (au) =          24.187019361892
  Standard error                        +/-           0.131372499314

  Potential energy                   (au) =         -43.758603883746
  Standard error                        +/-           0.442816977049

  e-e interaction                    (au) =           7.483820396983
  Standard error                        +/-           0.065657941522

  e-n interaction                    (au) =         -51.242424280729
  Standard error                        +/-           0.466348932567

  Variance of local energy           (au) =           0.201059171596
  Standard error                        +/-           0.013367046761

  Maximum distance from origin       (au) =           7.711726900319


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  52.1111
 Acceptance ratio #2 <level 1>        (%)  =  51.8000
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.0111
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0500
 Diffusion constant #1           (Bohr^2)  = 2.9496E-02
 Diffusion constant #2           (Bohr^2)  = 1.8756E-02
 Correlation time                 (steps)  = 3.8180E+00 +- 1.3538E+00
 Efficiency                  (au^-2 s^-1)  = 1.2502E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.667399162380
  Standard error                        +/-           0.015327973964

  Kinetic energy KEI (used in Total) (au) =          21.467206439604
  Standard error                        +/-           0.597057188206

  Kinetic energy TI                  (au) =          22.701287705704
  Standard error                        +/-           0.308570192589

  Kinetic energy FISQ                (au) =          23.935368971804
  Standard error                        +/-           0.108592600082

  Potential energy                   (au) =         -46.134605601984
  Standard error                        +/-           0.602713472773

  e-e interaction                    (au) =           7.354604454648
  Standard error                        +/-           0.071570163493

  e-n interaction                    (au) =         -53.489210056632
  Standard error                        +/-           0.638504029684

  Variance of local energy           (au) =           0.209456859599
  Standard error                        +/-           0.012929948696

  Maximum distance from origin       (au) =           6.783053835398


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  51.4444
 Acceptance ratio #2 <level 1>        (%)  =  51.3833
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.3333
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.4000
 Diffusion constant #1           (Bohr^2)  = 2.9609E-02
 Diffusion constant #2           (Bohr^2)  = 1.7982E-02
 Correlation time                 (steps)  = 3.4829E+00 +- 1.0511E+00
 Efficiency                  (au^-2 s^-1)  = 1.1589E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.588034915479
  Standard error                        +/-           0.016347019984

  Kinetic energy KEI (used in Total) (au) =          21.454434622544
  Standard error                        +/-           0.597261712255

  Kinetic energy TI                  (au) =          22.985982410790
  Standard error                        +/-           0.328579252990

  Kinetic energy FISQ                (au) =          24.517530199037
  Standard error                        +/-           0.240022478453

  Potential energy                   (au) =         -46.042469538023
  Standard error                        +/-           0.594682315696

  e-e interaction                    (au) =           7.844948447881
  Standard error                        +/-           0.074636523181

  e-n interaction                    (au) =         -53.887417985904
  Standard error                        +/-           0.614239841607

  Variance of local energy           (au) =           0.247686590584
  Standard error                        +/-           0.030021848709

  Maximum distance from origin       (au) =           5.680273865012


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  52.3778
 Acceptance ratio #2 <level 1>        (%)  =  52.0667
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.4444
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.3000
 Diffusion constant #1           (Bohr^2)  = 3.1069E-02
 Diffusion constant #2           (Bohr^2)  = 1.9238E-02
 Correlation time                 (steps)  = 3.0448E+00 +- 8.4627E-01
 Efficiency                  (au^-2 s^-1)  = 1.8330E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.587721176538
  Standard error                        +/-           0.013618907814

  Kinetic energy KEI (used in Total) (au) =          20.888061957291
  Standard error                        +/-           0.654973044566

  Kinetic energy TI                  (au) =          22.566081084627
  Standard error                        +/-           0.339118696389

  Kinetic energy FISQ                (au) =          24.244100211963
  Standard error                        +/-           0.166004599027

  Potential energy                   (au) =         -45.475783133829
  Standard error                        +/-           0.653797533279

  e-e interaction                    (au) =           7.278864783477
  Standard error                        +/-           0.069265431370

  e-n interaction                    (au) =         -52.754647917306
  Standard error                        +/-           0.662646630914

  Variance of local energy           (au) =           0.179144484594
  Standard error                        +/-           0.011567754989

  Maximum distance from origin       (au) =           6.582398635823


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  51.7444
 Acceptance ratio #2 <level 1>        (%)  =  51.3667
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1111
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.6333
 Diffusion constant #1           (Bohr^2)  = 2.9925E-02
 Diffusion constant #2           (Bohr^2)  = 1.8180E-02
 Correlation time                 (steps)  = 3.6662E+00 +- 9.3753E-01
 Efficiency                  (au^-2 s^-1)  = 1.0024E+05
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.658164944942
  Standard error                        +/-           0.016220669784

  Kinetic energy KEI (used in Total) (au) =          34.714456212095
  Standard error                        +/-           1.184839288852

  Kinetic energy TI                  (au) =          29.467877974822
  Standard error                        +/-           0.601145392491

  Kinetic energy FISQ                (au) =          24.221299737548
  Standard error                        +/-           0.169114709299

  Potential energy                   (au) =         -59.372621157036
  Standard error                        +/-           1.186108949055

  e-e interaction                    (au) =           7.694731347221
  Standard error                        +/-           0.059535647294

  e-n interaction                    (au) =         -67.067352504258
  Standard error                        +/-           1.207931116888

  Variance of local energy           (au) =           0.272264902345
  Standard error                        +/-           0.018184465543

  Maximum distance from origin       (au) =           7.240967811620


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  50.8111
 Acceptance ratio #2 <level 1>        (%)  =  51.6000
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.1778
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.9333
 Diffusion constant #1           (Bohr^2)  = 3.0694E-02
 Diffusion constant #2           (Bohr^2)  = 1.8142E-02
 Correlation time                 (steps)  = 3.3342E+00 +- 1.0538E+00
 Efficiency                  (au^-2 s^-1)  = 8.5990E+04
 No. of VMC steps per MPI process          = 125

  Block average energies (au)

  Total energy                       (au) =         -24.604322523969
  Standard error                        +/-           0.019372708897

  Kinetic energy KEI (used in Total) (au) =          24.405436150028
  Standard error                        +/-           0.758374611207

  Kinetic energy TI                  (au) =          24.457460541314
  Standard error                        +/-           0.400113616009

  Kinetic energy FISQ                (au) =          24.509484932601
  Standard error                        +/-           0.163011507926

  Potential energy                   (au) =         -49.009758673997
  Standard error                        +/-           0.755815431046

  e-e interaction                    (au) =           7.683273594139
  Standard error                        +/-           0.098382348468

  e-n interaction                    (au) =         -56.693032268136
  Standard error                        +/-           0.797542348438

  Variance of local energy           (au) =           0.348708115015
  Standard error                        +/-           0.076579890931

  Maximum distance from origin       (au) =           8.039308706129


 Time taken in block    : : :        0.0100

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.627308986400 +/- 0.005088487709      No correction
 -24.627308986400 +/- 0.009428328448      Correlation time method
 -24.627308986400 +/- 0.009040647892      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -24.627308986400 +/-       0.009040647892
    stderr:      0.009040647892 +/-       0.001036181662
    errfac:      1.754795118054 +/-       0.201123475259
    N_corr:      3.079305906347 +/-       0.705860985020
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   5.151968E-03   1.030806E-04
            2   6.198430E-03   1.754585E-04
            4   7.454033E-03   2.986395E-04
            8   8.802071E-03   4.995213E-04
           16   8.774302E-03   7.064802E-04
           32   9.040648E-03   1.036182E-03  *** BEST ***
           64   9.257839E-03   1.520695E-03
          128   1.041964E-02   2.488548E-03
          256   1.217249E-02   4.368088E-03
          512   3.764996E-03   2.217463E-03
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 0.240532314969 +- 0.015717929690

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


 Total CASINO CPU time  : : :       67.1900
 Total CASINO real time : : :       67.4350


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2018/06/02 23:04:44.741

Job finished: Сб июн  2 23:04:44 +07 2018
