CASINO v2.13.845 [Mike Towler] (22 April 2020)
Running on vladimir-Kubuntu [linuxpc-gcc-parallel.openblas]
Binary compiled in opt mode
Job started: Сб мая  2 08:32:39 +07 2020
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                              Quantum Monte Carlo
                 CASINO v2.13.845 [Mike Towler] (22 April 2020)

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

       Required citation in publications arising from the use of CASINO:
      R.J. Needs, M.D. Towler, N.D. Drummod, P. Lopez Rios and J.R. Trail,
                       J. Chem. Phys. 152, 154106 (2020).
                       https://doi.org/10.1063/1.5144288

                 CASINO web page: https://vallico.net/casinoqmc

                      Current contact: mdt26 at cantab.net

 ------------------------------------------------------------------------------
 Started 2020/05/02 08:32:39.855

 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
 USE_DETLA (DLA approx. to NL PP)         :  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)                :  1000000
 VMC_NCONFIG_WRITE (num configs to write) :  100000
 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)           :  T
 OPT_ORBITALS (opt orbitals)              :  F
 OPT_BACKFLOW (opt backflow params)       :  F
 OPT_FIXNL (fix nonlocal energy)          :  F
 OPT_MAXITER (max num iterations)         :  10
 OPT_MAXEVAL (max num evaluations)        :  200
 VM_SMOOTH_LIMITS (smooth limiting)       :  T
 OPT_SMALL_BUFFERS (detcoeff buffer size) :  F
 VM_REWEIGHT (reweighting)                :  F
 VM_FILTER (filter outlying configs)      :  F
 VM_USE_E_GUESS (use guess energy)        :  F
 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     :  2079867

 Initialized with seed derived from timer.

 Reading correlation.data
 ========================
 Multideterminant/excitation data is present in correlation.data.
 No header is present in correlation.data.
 No version number supplied.

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

 Reading multideterminant/excitation data from correlation.data.
 ===============================================================
 Title: multideterminant WFN generated from Orca output data
 Multiple determinants will be used.
 Number of determinants:  1
 Determinant ; Rel. ;   Coefficient ;     Label ; Optimizable
        1            1.0000000000E+00       1     Fixed

 Excitation specifications (see manual):
 No excitations specified.

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

 Title: TITLE

 Generating code                           :  molden2qmc version: 4.0
 Method                                    :
 DFT functional                            :
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  No

 Total number of electrons                 :  5

 Basis set information

 Number of atoms                           :  1
 Number of shells                          :  17
 Number of basis fns                       :  57
 Number of primitives                      :  29
 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
                                         4.645E+04     1.607E-01
                                         6.958E+03     3.006E-01
                                         1.583E+03     5.195E-01
                                         4.485E+02     8.440E-01
                                         1.463E+02     1.287E+00
                                         5.278E+01     1.803E+00
                                         2.052E+01     2.183E+00
                                         8.419E+00     2.086E+00
                             2-   2  s
                                         3.651E+01     9.826E-01
                                         1.054E+01     3.867E+00
                             3-   3  s
                                         3.600E+00     1.863E+00
                             4-   4  s
                                         1.562E+00     9.957E-01
                             5-   5  s
                                         4.500E-01     3.916E-01
                             6-   6  s
                                         1.808E-01     1.976E-01
                             7-   7  s
                                         7.160E-02     9.865E-02
                             8-  10  p
                                         7.224E+01     7.111E-01
                                         1.681E+01     9.130E-01
                                         5.226E+00     9.549E-01
                                         1.851E+00     8.787E-01
                                         7.221E-01     6.795E-01
                            11-  13  p
                                         2.949E-01     3.098E-01
                            14-  16  p
                                         1.220E-01     1.028E-01
                            17-  19  p
                                         4.987E-02     3.359E-02
                            20-  24  d
                                         1.110E+00     1.976E+00
                            25-  29  d
                                         4.020E-01     3.340E-01
                            30-  34  d
                                         1.450E-01     5.608E-02
                            35-  41  f
                                         8.820E-01     1.110E+00
                            42-  48  f
                                         3.110E-01     1.063E-01
                            49-  57  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: 'Standard JASTROW'
 Reading 3 Jastrow factor terms.

 Term 1
 ------
 Rank(e)             : 2
 Rank(n)             : 0
 e-e basis:
  Functional basis   : natural power
  Expansion order    : 8
 e-e cutoff:
  Functional basis   : alt polynomial
  Integer constants:
   C = 3
  Channel 1-1:
   L (optimizable) =  3.00000000E+00 in [1.0000E-03, +Inf)
  Channel 1-2:
   L (optimizable) =  3.00000000E+00 in [1.0000E-03, +Inf)
 Linear parameters:
  Number of linear parameters per channel: 8
  Channel 1-1:
   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 1-2:
   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 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 [1.0000E-03, +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

 Term 3
 ------
 Rank(e)             : 2
 Rank(n)             : 1
 e-e basis:
  Functional basis   : natural power
  Expansion order    : 4 (of 8 in shared basis)
 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 [1.0000E-03, +Inf)
 Linear parameters:
  Number of linear parameters per channel: 64
  Channel 1-1-n1:
   Constraints: 45 equations (0r+24s+0u+21c), 38 parameters determined
   Info: 26 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
   c_2,3,1 (optimizable) =  0.00000000E+00
   c_2,4,2 (optimizable) =  0.00000000E+00
   c_3,1,1 (optimizable) =  0.00000000E+00
   c_3,2,1 (optimizable) =  0.00000000E+00
   c_3,2,2 (optimizable) =  0.00000000E+00
   c_3,3,1 (optimizable) =  0.00000000E+00
   c_3,3,2 (optimizable) =  0.00000000E+00
   c_3,3,3 (optimizable) =  0.00000000E+00
   c_3,4,2 (optimizable) =  0.00000000E+00
   c_3,4,3 (optimizable) =  0.00000000E+00
   c_3,4,4 (optimizable) =  0.00000000E+00
   c_4,1,1 (optimizable) =  0.00000000E+00
   c_4,2,1 (optimizable) =  0.00000000E+00
   c_4,2,2 (optimizable) =  0.00000000E+00
   c_4,3,1 (optimizable) =  0.00000000E+00
   c_4,3,2 (optimizable) =  0.00000000E+00
   c_4,3,3 (optimizable) =  0.00000000E+00
   c_4,4,2 (optimizable) =  0.00000000E+00
   c_4,4,3 (optimizable) =  0.00000000E+00
   c_4,4,4 (optimizable) =  0.00000000E+00


 Finished General Jastrow setup.

 Initial Jastrow set is empty.
 Will not use a Jastrow factor until needed.


 Setup complete.

 Time taken in setup    : : :        0.0800

 Writing parameters to correlation.out.0.

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


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

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  DTVMC #1:   2.2823E-01 (optimized)
  DTVMC #2:   1.4527E-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.
 End of report.

 Starting VMC.

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

 Acceptance ratio #1         (%)  =  49.9216
 Acceptance ratio #2         (%)  =  49.3000
 Diffusion constant #1  (Bohr^2)  = 3.5267E-02
 Diffusion constant #2  (Bohr^2)  = 2.2518E-02
 Correlation time        (steps)  = 4.6949E+00 +- 1.2485E-01
 Efficiency         (au^-2 s^-1)  = 5.1416E+03
 No. of VMC steps per MPI process = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.520462948424
  Standard error                        +/-           0.007511026306

  Kinetic energy KEI (used in Total) (au) =          24.735365820409
  Standard error                        +/-           0.105258784651

  Kinetic energy TI                  (au) =          24.599795154945
  Standard error                        +/-           0.055766546985

  Kinetic energy FISQ                (au) =          24.464224489480
  Standard error                        +/-           0.034263809388

  Potential energy                   (au) =         -49.255828768833
  Standard error                        +/-           0.105213061584

  e-e interaction                    (au) =           7.850226070970
  Standard error                        +/-           0.009956382251

  e-n interaction                    (au) =         -57.106054839803
  Standard error                        +/-           0.108369942515

  Variance of local energy           (au) =           5.450774057091
  Standard error                        +/-           0.286920913102

  Maximum distance from origin       (au) =           9.247439110993


 Time taken in block    : : :        0.7600


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

 Acceptance ratio #1         (%)  =  49.9876
 Acceptance ratio #2         (%)  =  49.1617
 Diffusion constant #1  (Bohr^2)  = 3.5124E-02
 Diffusion constant #2  (Bohr^2)  = 2.2394E-02
 Correlation time        (steps)  = 4.2053E+00 +- 9.9523E-02
 Efficiency         (au^-2 s^-1)  = 6.5806E+03
 No. of VMC steps per MPI process = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.549534818878
  Standard error                        +/-           0.007023809408

  Kinetic energy KEI (used in Total) (au) =          24.151149723169
  Standard error                        +/-           0.094278712382

  Kinetic energy TI                  (au) =          24.408811671545
  Standard error                        +/-           0.115663173360

  Kinetic energy FISQ                (au) =          24.666473619921
  Standard error                        +/-           0.209395118208

  Potential energy                   (au) =         -48.700684542048
  Standard error                        +/-           0.094778551444

  e-e interaction                    (au) =           7.810041041538
  Standard error                        +/-           0.009280405273

  e-n interaction                    (au) =         -56.510725583586
  Standard error                        +/-           0.097687669404

  Variance of local energy           (au) =           4.754636033674
  Standard error                        +/-           0.299216956221

  Maximum distance from origin       (au) =           9.355098688073


 Time taken in block    : : :        0.7600


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

 Acceptance ratio #1         (%)  =  50.1123
 Acceptance ratio #2         (%)  =  49.1482
 Diffusion constant #1  (Bohr^2)  = 3.5306E-02
 Diffusion constant #2  (Bohr^2)  = 2.2339E-02
 Correlation time        (steps)  = 4.3174E+00 +- 1.1219E-01
 Efficiency         (au^-2 s^-1)  = 5.6977E+03
 No. of VMC steps per MPI process = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.517145429254
  Standard error                        +/-           0.007250150723

  Kinetic energy KEI (used in Total) (au) =          24.464025715418
  Standard error                        +/-           0.104553086425

  Kinetic energy TI                  (au) =          24.465709124319
  Standard error                        +/-           0.056442605041

  Kinetic energy FISQ                (au) =          24.467392533219
  Standard error                        +/-           0.038356720444

  Potential energy                   (au) =         -48.981171144672
  Standard error                        +/-           0.104983112570

  e-e interaction                    (au) =           7.854129479205
  Standard error                        +/-           0.009458499492

  e-n interaction                    (au) =         -56.835300623877
  Standard error                        +/-           0.107727342690

  Variance of local energy           (au) =           5.279490191529
  Standard error                        +/-           0.268217701378

  Maximum distance from origin       (au) =          10.456862827432


 Time taken in block    : : :        0.7700


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

 Acceptance ratio #1         (%)  =  50.0281
 Acceptance ratio #2         (%)  =  49.0863
 Diffusion constant #1  (Bohr^2)  = 3.5120E-02
 Diffusion constant #2  (Bohr^2)  = 2.2294E-02
 Correlation time        (steps)  = 4.2797E+00 +- 1.0058E-01
 Efficiency         (au^-2 s^-1)  = 6.5623E+03
 No. of VMC steps per MPI process = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.550849785087
  Standard error                        +/-           0.006741347628

  Kinetic energy KEI (used in Total) (au) =          25.192002241705
  Standard error                        +/-           0.111205311659

  Kinetic energy TI                  (au) =          24.915808248193
  Standard error                        +/-           0.072418727907

  Kinetic energy FISQ                (au) =          24.639614254681
  Standard error                        +/-           0.093138425878

  Potential energy                   (au) =         -49.742852026792
  Standard error                        +/-           0.111567056782

  e-e interaction                    (au) =           7.826663628531
  Standard error                        +/-           0.009146840465

  e-n interaction                    (au) =         -57.569515655322
  Standard error                        +/-           0.114277388409

  Variance of local energy           (au) =           4.450794611391
  Standard error                        +/-           0.192331462993

  Maximum distance from origin       (au) =          10.019585573361


 Time taken in block    : : :        0.8000


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

 Acceptance ratio #1         (%)  =  50.0638
 Acceptance ratio #2         (%)  =  49.2293
 Diffusion constant #1  (Bohr^2)  = 3.5302E-02
 Diffusion constant #2  (Bohr^2)  = 2.2385E-02
 Correlation time        (steps)  = 4.3626E+00 +- 1.0528E-01
 Efficiency         (au^-2 s^-1)  = 5.4048E+03
 No. of VMC steps per MPI process = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.509402746649
  Standard error                        +/-           0.007254618140

  Kinetic energy KEI (used in Total) (au) =          24.138196606869
  Standard error                        +/-           0.096506569899

  Kinetic energy TI                  (au) =          24.299366282859
  Standard error                        +/-           0.054446256126

  Kinetic energy FISQ                (au) =          24.460535958849
  Standard error                        +/-           0.048358363112

  Potential energy                   (au) =         -48.647599353518
  Standard error                        +/-           0.096986376982

  e-e interaction                    (au) =           7.843749741457
  Standard error                        +/-           0.009565221285

  e-n interaction                    (au) =         -56.491349094975
  Standard error                        +/-           0.099842626502

  Variance of local energy           (au) =           5.109709259020
  Standard error                        +/-           0.238219949765

  Maximum distance from origin       (au) =          10.462131113587


 Time taken in block    : : :        0.8300


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

 Acceptance ratio #1         (%)  =  50.0014
 Acceptance ratio #2         (%)  =  49.1290
 Diffusion constant #1  (Bohr^2)  = 3.5203E-02
 Diffusion constant #2  (Bohr^2)  = 2.2717E-02
 Correlation time        (steps)  = 4.1313E+00 +- 9.9686E-02
 Efficiency         (au^-2 s^-1)  = 5.3793E+03
 No. of VMC steps per MPI process = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.539269443928
  Standard error                        +/-           0.006893237362

  Kinetic energy KEI (used in Total) (au) =          23.192644605962
  Standard error                        +/-           0.092393379866

  Kinetic energy TI                  (au) =          23.786858922313
  Standard error                        +/-           0.049102524224

  Kinetic energy FISQ                (au) =          24.381073238665
  Standard error                        +/-           0.030010129383

  Potential energy                   (au) =         -47.731914049891
  Standard error                        +/-           0.092732792039

  e-e interaction                    (au) =           7.814649301349
  Standard error                        +/-           0.009143443192

  e-n interaction                    (au) =         -55.546563351240
  Standard error                        +/-           0.095703533053

  Variance of local energy           (au) =           4.786922944124
  Standard error                        +/-           0.304374007935

  Maximum distance from origin       (au) =           8.913121547286


 Time taken in block    : : :        0.9400


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

 Acceptance ratio #1         (%)  =  49.9898
 Acceptance ratio #2         (%)  =  49.2027
 Diffusion constant #1  (Bohr^2)  = 3.4976E-02
 Diffusion constant #2  (Bohr^2)  = 2.2383E-02
 Correlation time        (steps)  = 5.6002E+00 +- 1.6127E-01
 Efficiency         (au^-2 s^-1)  = 3.2008E+03
 No. of VMC steps per MPI process = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.520277905221
  Standard error                        +/-           0.007431014017

  Kinetic energy KEI (used in Total) (au) =          24.496336610567
  Standard error                        +/-           0.097990208208

  Kinetic energy TI                  (au) =          24.450451789185
  Standard error                        +/-           0.053393680470

  Kinetic energy FISQ                (au) =          24.404566967802
  Standard error                        +/-           0.040309290405

  Potential energy                   (au) =         -49.016614515788
  Standard error                        +/-           0.098407678467

  e-e interaction                    (au) =           7.844813709340
  Standard error                        +/-           0.009585542289

  e-n interaction                    (au) =         -56.861428225129
  Standard error                        +/-           0.101025493803

  Variance of local energy           (au) =           5.469454613643
  Standard error                        +/-           0.254802601417

  Maximum distance from origin       (au) =           9.508575285022


 Time taken in block    : : :        1.0200


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

 Acceptance ratio #1         (%)  =  50.0379
 Acceptance ratio #2         (%)  =  49.2227
 Diffusion constant #1  (Bohr^2)  = 3.5249E-02
 Diffusion constant #2  (Bohr^2)  = 2.2436E-02
 Correlation time        (steps)  = 3.9585E+00 +- 9.3135E-02
 Efficiency         (au^-2 s^-1)  = 4.6708E+03
 No. of VMC steps per MPI process = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.529563958676
  Standard error                        +/-           0.008173783565

  Kinetic energy KEI (used in Total) (au) =          24.642319208295
  Standard error                        +/-           0.097311992721

  Kinetic energy TI                  (au) =          24.577155032817
  Standard error                        +/-           0.055195569063

  Kinetic energy FISQ                (au) =          24.511990857339
  Standard error                        +/-           0.047971737429

  Potential energy                   (au) =         -49.171883166972
  Standard error                        +/-           0.097484023892

  e-e interaction                    (au) =           7.842645554368
  Standard error                        +/-           0.010406524687

  e-n interaction                    (au) =         -57.014528721340
  Standard error                        +/-           0.100982257130

  Variance of local energy           (au) =           6.760591621983
  Standard error                        +/-           1.432642472447

  Maximum distance from origin       (au) =          11.144029448765


 Time taken in block    : : :        0.8000


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

 Acceptance ratio #1         (%)  =  49.9658
 Acceptance ratio #2         (%)  =  49.2158
 Diffusion constant #1  (Bohr^2)  = 3.5162E-02
 Diffusion constant #2  (Bohr^2)  = 2.2177E-02
 Correlation time        (steps)  = 5.5409E+00 +- 2.0162E-01
 Efficiency         (au^-2 s^-1)  = 5.1516E+03
 No. of VMC steps per MPI process = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.523856782454
  Standard error                        +/-           0.006639915754

  Kinetic energy KEI (used in Total) (au) =          24.371430398636
  Standard error                        +/-           0.092737728017

  Kinetic energy TI                  (au) =          24.451372220485
  Standard error                        +/-           0.050246207872

  Kinetic energy FISQ                (au) =          24.531314042334
  Standard error                        +/-           0.036191798764

  Potential energy                   (au) =         -48.895287181090
  Standard error                        +/-           0.092871515736

  e-e interaction                    (au) =           7.867634694381
  Standard error                        +/-           0.009134702688

  e-n interaction                    (au) =         -56.762921875471
  Standard error                        +/-           0.096016743475

  Variance of local energy           (au) =           4.491443145143
  Standard error                        +/-           0.160507603502

  Maximum distance from origin       (au) =          10.297547616216


 Time taken in block    : : :        0.7800


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

 Acceptance ratio #1         (%)  =  50.0681
 Acceptance ratio #2         (%)  =  49.2068
 Diffusion constant #1  (Bohr^2)  = 3.5506E-02
 Diffusion constant #2  (Bohr^2)  = 2.2368E-02
 Correlation time        (steps)  = 4.9892E+00 +- 1.3973E-01
 Efficiency         (au^-2 s^-1)  = 4.6074E+03
 No. of VMC steps per MPI process = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.506401366036
  Standard error                        +/-           0.007223153247

  Kinetic energy KEI (used in Total) (au) =          25.015170859641
  Standard error                        +/-           0.117928588197

  Kinetic energy TI                  (au) =          24.735481517627
  Standard error                        +/-           0.063954340953

  Kinetic energy FISQ                (au) =          24.455792175612
  Standard error                        +/-           0.047432460378

  Potential energy                   (au) =         -49.521572225677
  Standard error                        +/-           0.118092494603

  e-e interaction                    (au) =           7.858785760029
  Standard error                        +/-           0.009594922228

  e-n interaction                    (au) =         -57.380357985706
  Standard error                        +/-           0.120955502069

  Variance of local energy           (au) =           5.117995296776
  Standard error                        +/-           0.187701855357

  Maximum distance from origin       (au) =          10.154787159667


 Time taken in block    : : :        0.8500

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.526676518461 +/- 0.002285204851      No correction
 -24.526676518461 +/- 0.004905478317      Correlation time method
 -24.526676518461 +/- 0.004854584311      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 5.167181177437 +- 0.211179439321

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


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

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

 Variance minimization configuration
 ===================================

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 8
 Number of configurations per process                  : 12500
 Total number of configurations                        : 100000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             47
 Number of configurations       :          12500
 -----------------------------------------------
 Electron positions             :       1.43 MiB
 Other energy buffers           :       97.6 KiB
 Local energies                 :       36.6 MiB
 NL2SOL work array (real)       :       38.1 MiB
 NL2SOL work array (int)        :          428 B
 -----------------------------------------------
 Total memory required          :       76.3 MiB
 -----------------------------------------------

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

 Optimization monitor :
 ----------------------
 Function evaluations : 1
 NL2SOL iteration     : 0

 Current parameters:
 J1  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 J2  0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00 J3  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     0.00000000E+00     0.00000000E+00

    Unreweighted variance of energy (a.u.)  :   2.248392E+00
           Unreweighted mean energy (a.u.)  :  -2.477215E+01

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

 Optimization monitor :
 ----------------------
 Function evaluations : 2
 NL2SOL iteration     : 1

 Current parameters:
 J1  4.51406815E-03    -2.76664634E-03     2.48029865E-02    -3.71556289E-02
     2.50055537E-02    -7.97945494E-03     1.01442866E-03     5.04973130E-03
     3.56811158E-03    -1.34224311E-02     2.53325189E-02    -1.93559515E-02
     6.69749782E-03    -8.20487730E-04 J2 -1.76884279E-02     1.48250594E-02
    -1.28279286E-02    -2.22771454E-02     3.14126766E-02    -8.72874929E-03
     3.54387520E-04 J3  3.45349392E-04    -5.31159940E-03     1.03039406E-02
     1.12886586E-03    -6.01229420E-03     2.96014019E-03    -2.58081008E-03
    -1.50348367E-03    -1.77775081E-03     2.35663534E-04     2.61120071E-04
     5.84867743E-04    -9.09583679E-04    -2.08346183E-04     7.56018868E-04
     7.88837119E-04    -8.07003321E-04     2.36863093E-03    -2.55078662E-03
     2.43113920E-03     1.25492606E-03    -4.31574685E-04    -7.08625377E-04
    -9.58625403E-05     1.00011824E-04     1.00529926E-04

 Rejected step:
 Variance  :   2.248392E+00 ->   1.281228E+01
 Energy    :  -2.477215E+01 ->  -2.777885E+01

 Current parameters:
 J1  2.28465959E-03     9.59739072E-04    -1.71289506E-03    -1.26592269E-03
     1.15546360E-04     2.43610179E-04    -7.95692324E-06     2.40023792E-03
     3.65958359E-03    -3.53708011E-03     2.77601373E-03    -1.37527428E-04
    -3.97910798E-04     1.34482911E-04 J2 -8.69565225E-03     1.55041383E-02
    -9.19578903E-03    -5.56241528E-04    -3.76695554E-04     5.87222444E-05
     4.61628441E-04 J3  2.74781398E-04    -1.13494643E-03    -5.55735275E-04
    -5.57074875E-05     3.36981779E-04    -3.04747371E-05    -4.61046064E-04
    -2.15814077E-04    -1.18769130E-03     6.56739861E-05     2.26314419E-05
    -1.91370794E-04    -4.30075960E-05     2.40665030E-04     3.41149039E-05
    -9.07963417E-05     5.27049732E-05     6.38641696E-04     6.92537496E-06
    -9.50881929E-05    -1.98223666E-04     5.34403511E-05    -2.14590078E-05
     1.59533013E-05    -2.47140100E-05     1.78140200E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   2.248392E+00 ->   6.077357E-01
           Unreweighted mean energy (a.u.)  :  -2.477215E+01 ->  -2.461172E+01


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 4
 NL2SOL iteration     : 2

 Current parameters:
 J1  4.57761170E-03    -7.08585477E-04     2.65065533E-03    -3.26234381E-04
    -2.45348107E-04    -3.60238239E-05     3.67839968E-05     1.89199990E-03
     9.63718778E-04    -1.48052579E-03     4.00515316E-03    -1.44051098E-03
    -4.30183054E-04     2.67688176E-04 J2 -2.34088234E-02     2.36770428E-02
    -1.09258982E-02     1.84127288E-03     1.11939768E-03     3.92587021E-04
    -1.38570076E-04 J3  2.41520690E-04    -3.56212882E-04     1.40130548E-04
     5.74826456E-05    -1.10961864E-03     4.15111683E-04    -8.00018815E-04
    -3.32781104E-04    -5.87833149E-04    -8.27179967E-04    -4.52888546E-04
     5.11813096E-05     2.87432583E-04     5.20621716E-04     1.72983267E-05
    -1.11676490E-04     1.71395709E-05     9.62847308E-04    -1.96534876E-04
    -1.53489522E-06    -4.93010090E-05     8.47231628E-05    -1.84477394E-04
    -1.93047819E-05     4.22130512E-05    -2.71853821E-06

 Rejected step:
 Variance  :   6.077357E-01 ->   1.631132E+00
 Energy    :  -2.461172E+01 ->  -2.478733E+01

 Current parameters:
 J1  2.68834725E-03     4.42725827E-04    -1.02209820E-03    -6.47268193E-04
     2.45731569E-04     1.84594957E-04    -6.28144672E-05     1.25491055E-03
     1.51708993E-03    -1.64295964E-03     3.22776100E-03    -4.42785892E-04
    -4.79469847E-04     1.91156919E-04 J2 -8.82483212E-03     1.60514138E-02
    -8.60510126E-03    -1.24610679E-03    -9.09011534E-04     1.27213691E-04
     6.20600116E-04 J3  2.31737566E-04    -9.05588509E-04    -3.41644508E-04
    -3.45404651E-05     1.46746731E-04    -6.35357656E-04    -5.07443059E-04
    -2.05572489E-04    -6.83115606E-04    -5.78849155E-05    -4.17588720E-05
    -1.99317634E-04    -2.28592014E-05     2.92930459E-04     3.75879774E-05
    -8.39268863E-05     9.02208794E-05     6.01570130E-04    -3.21754958E-05
    -1.13247013E-04    -2.04951085E-04     5.97278949E-05     7.96705183E-06
     1.27754065E-05    -2.44148057E-05     1.50197769E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   6.077357E-01 ->   4.124641E-01
           Unreweighted mean energy (a.u.)  :  -2.461172E+01 ->  -2.465543E+01


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 6
 NL2SOL iteration     : 3

 Current parameters:
 J1  1.77772141E-03     3.73442607E-04    -2.03288953E-04    -7.23107564E-04
     7.71100373E-05     1.58427450E-04    -4.24783774E-05    -3.25506283E-04
     1.67574155E-03    -1.84579267E-03     3.46128484E-03    -8.57329272E-04
    -5.90613912E-04     2.62958791E-04 J2 -1.16349132E-02     1.87100682E-02
    -9.76623953E-03     9.91971754E-04     3.25514255E-04     3.11503613E-04
     3.92865725E-04 J3  2.65229040E-04    -7.27828541E-04     1.08470899E-04
     1.10896902E-05    -2.42267721E-05    -7.84678869E-04    -6.15238882E-04
    -2.22352642E-04    -8.74930642E-04    -1.64368370E-04    -1.38445882E-04
    -1.55178362E-04    -1.19596963E-05     3.59167589E-04     4.75272021E-05
    -1.06974013E-04     1.67887030E-04     8.07151367E-04    -6.20938028E-05
    -1.64478328E-04    -2.64216158E-04     7.72194222E-05     1.86504397E-05
     8.89168938E-06    -3.23213719E-05     3.07897547E-06

 Rejected step:
 Variance  :   4.124641E-01 ->   4.804353E-01
 Energy    :  -2.465543E+01 ->  -2.464016E+01

 Current parameters:
 J1  1.83097519E-03     3.95514875E-04    -6.19005562E-04    -6.29217749E-04
     1.67822935E-04     1.60112319E-04    -5.64024141E-05     1.78920971E-04
     2.01657074E-03    -1.78922752E-03     3.02550667E-03    -6.26550586E-04
    -5.13262792E-04     2.20091560E-04 J2 -8.77966057E-03     1.63943232E-02
    -8.73095068E-03    -3.71851466E-04    -4.90670911E-04     1.60368579E-04
     5.57989781E-04 J3  2.62727746E-04    -7.80357673E-04    -1.27310479E-04
    -1.82346830E-05     1.29736757E-04    -8.17740885E-04    -5.53982724E-04
    -2.13549660E-04    -8.27590864E-04    -4.48906023E-05    -6.13419954E-05
    -1.65824010E-04    -3.52582140E-05     3.05979822E-04     4.11180672E-05
    -8.61099867E-05     1.14063861E-04     6.75724315E-04    -3.48192011E-05
    -1.49544847E-04    -2.30405826E-04     6.23500463E-05     5.38794019E-06
     1.24893465E-05    -2.66124491E-05     1.31652690E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   4.124641E-01 ->   3.049908E-01
           Unreweighted mean energy (a.u.)  :  -2.465543E+01 ->  -2.462058E+01


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 8
 NL2SOL iteration     : 4

 Current parameters:
 J1  1.11433905E-03     7.31252215E-04    -3.17055821E-04    -7.06097844E-04
     9.02359941E-05     1.54733579E-04    -4.55286076E-05     1.20358117E-04
     1.69449751E-03    -1.67041390E-03     3.29609859E-03    -6.49780972E-04
    -5.48872495E-04     2.19217910E-04 J2 -8.25473791E-03     1.59879183E-02
    -1.08424543E-02     4.44829460E-04     3.01642470E-04     3.33375279E-04
     4.90183081E-04 J3  2.66760321E-04    -7.23496604E-04     3.74707675E-05
     1.12426733E-05     1.98620088E-04    -7.10448395E-04    -5.63424814E-04
    -2.07370499E-04    -6.95347381E-04    -1.02142579E-04    -7.38695686E-05
    -1.42309370E-04    -4.46304378E-05     3.01449996E-04     4.89282019E-05
    -9.34423644E-05     1.29733669E-04     7.00250707E-04    -3.52398569E-05
    -1.74241756E-04    -2.44013148E-04     6.85439055E-05    -4.93027436E-06
     1.54075910E-05    -3.06844004E-05     1.17445209E-05

 Rejected step:
 Variance  :   3.049908E-01 ->   3.112001E-01
 Energy    :  -2.462058E+01 ->  -2.462799E+01

 Current parameters:
 J1  1.57828084E-03     5.14109297E-04    -4.84503651E-04    -6.39738415E-04
     1.39577412E-04     1.54269853E-04    -5.39800727E-05     3.43681768E-04
     1.64156137E-03    -1.83098248E-03     3.14349205E-03    -6.05995911E-04
    -5.21867528E-04     2.15270387E-04 J2 -8.48297514E-03     1.62563073E-02
    -9.61359524E-03    -2.34081496E-04    -3.00139565E-04     2.14419357E-04
     5.52925966E-04 J3  2.61515573E-04    -7.50255936E-04    -5.91512626E-05
    -3.80911503E-06     1.75667188E-04    -6.94603585E-04    -5.62337728E-04
    -2.09534306E-04    -7.33987584E-04    -5.23999196E-05    -5.42031666E-05
    -1.46668951E-04    -3.95631196E-05     2.97072019E-04     4.49146753E-05
    -8.91974762E-05     1.20543635E-04     6.87328890E-04    -2.88814973E-05
    -1.59211911E-04    -2.33963807E-04     6.47435569E-05    -2.79005933E-06
     1.38237348E-05    -2.86942528E-05     1.26737653E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   3.049908E-01 ->   2.875865E-01
           Unreweighted mean energy (a.u.)  :  -2.462058E+01 ->  -2.462950E+01


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 10
 NL2SOL iteration     : 5

 Current parameters:
 J1  1.42272371E-03     8.84221542E-04    -3.53703883E-04    -6.70098692E-04
     1.11107570E-04     1.54807339E-04    -4.89731932E-05     3.26045926E-04
     2.08472510E-03    -1.87820493E-03     3.15355555E-03    -6.19556785E-04
    -5.31483061E-04     2.13015670E-04 J2 -8.34452650E-03     1.62405225E-02
    -1.07466610E-02    -1.38645735E-04    -6.17905916E-05     2.48789953E-04
     4.97275616E-04 J3  2.47867543E-04    -7.65754136E-04    -3.23287990E-05
     6.58154280E-06     2.00781770E-04    -5.42956207E-04    -5.57417788E-04
    -2.09753995E-04    -8.12947671E-04    -9.84344128E-05    -4.49666005E-05
    -1.39796295E-04    -3.72093729E-05     2.98061282E-04     4.77331038E-05
    -9.35475796E-05     1.27730129E-04     6.63306500E-04    -2.50609336E-05
    -1.55580365E-04    -2.52164618E-04     6.84402999E-05    -5.93463072E-06
     1.50457803E-05    -3.09609240E-05     1.19564951E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   2.875865E-01 ->   2.640305E-01
           Unreweighted mean energy (a.u.)  :  -2.462950E+01 ->  -2.460620E+01


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 11
 NL2SOL iteration     : 6

 Current parameters:
 J1  1.63119488E-03     9.53846869E-04    -3.83484143E-04    -7.03124193E-04
     1.19582726E-04     1.70003722E-04    -4.29424696E-05     6.07104693E-04
     1.95867083E-03    -1.85337411E-03     3.25347180E-03    -6.11381366E-04
    -5.33569351E-04     2.15381118E-04 J2 -8.29252387E-03     1.64210840E-02
    -1.15839248E-02    -2.14752555E-04     4.91074377E-05     2.70471964E-04
     4.54056211E-04 J3  2.25097986E-04    -7.84485805E-04    -6.49872317E-05
     1.53405370E-05     1.87198973E-04    -4.70991220E-04    -5.41273595E-04
    -1.96981350E-04    -6.71911360E-04    -1.43431054E-04    -6.14296254E-05
    -1.52230613E-04    -3.61770893E-05     2.85886187E-04     4.95014210E-05
    -9.70647523E-05     1.36860159E-04     6.87247383E-04    -3.23000061E-05
    -1.56910068E-04    -2.63461667E-04     7.00760989E-05    -6.39310972E-06
     1.56023271E-05    -3.15515388E-05     1.19023140E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   2.640305E-01 ->   1.861820E-01
           Unreweighted mean energy (a.u.)  :  -2.460620E+01 ->  -2.461151E+01


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 12
 NL2SOL iteration     : 7

 Current parameters:
 J1  1.91444082E-03     9.18955397E-04    -4.26542038E-04    -8.22215904E-04
     8.14618189E-05     1.77175561E-04    -3.60631629E-05     6.44062054E-04
     2.29204438E-03    -1.94702871E-03     3.26253420E-03    -7.05636430E-04
    -5.50118809E-04     2.35976457E-04 J2 -8.82129395E-03     1.72383342E-02
    -1.23803484E-02     8.21492685E-05     4.49731879E-04     3.49845416E-04
     3.54328113E-04 J3  2.12120462E-04    -8.06983736E-04    -1.21498720E-04
     2.01904189E-05     1.16058516E-04    -5.38150157E-04    -5.59817298E-04
    -2.01429476E-04    -7.90127201E-04    -1.66199726E-04    -8.21777657E-05
    -1.61985554E-04    -2.90392056E-05     3.08839369E-04     4.76149119E-05
    -1.06453650E-04     1.40092930E-04     7.39316080E-04    -3.69008559E-05
    -1.50062012E-04    -2.59338602E-04     7.31743886E-05     5.91715000E-06
     1.32391024E-05    -3.25859038E-05     9.45791389E-06

 Rejected step:
 Variance  :   1.861820E-01 ->   1.956854E-01
 Energy    :  -2.461151E+01 ->  -2.460698E+01

 Current parameters:
 J1  1.74414304E-03     9.45371113E-04    -4.31228775E-04    -7.46507145E-04
     1.09945284E-04     1.72837804E-04    -4.07757911E-05     5.02178351E-04
     2.33269068E-03    -1.86626747E-03     3.18571514E-03    -6.45351063E-04
    -5.34647373E-04     2.21600915E-04 J2 -8.39876065E-03     1.66036798E-02
    -1.17059528E-02    -1.74431698E-04     1.44331191E-04     3.05260884E-04
     4.41322869E-04 J3  2.20566058E-04    -7.93348448E-04    -9.44028324E-05
     1.56342609E-05     1.60204204E-04    -5.01901797E-04    -5.42550644E-04
    -1.97451799E-04    -7.43358580E-04    -1.49614750E-04    -6.24889869E-05
    -1.53347952E-04    -3.54299128E-05     2.87280155E-04     4.86511923E-05
    -9.93675759E-05     1.36986839E-04     6.93946641E-04    -3.15776657E-05
    -1.54465074E-04    -2.61408564E-04     7.02161830E-05    -4.39181276E-06
     1.49778736E-05    -3.18789335E-05     1.11888943E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.861820E-01 ->   1.783528E-01
           Unreweighted mean energy (a.u.)  :  -2.461151E+01 ->  -2.460394E+01


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 14
 NL2SOL iteration     : 8

 Current parameters:
 J1  1.81284881E-03     8.66868683E-04    -4.20838628E-04    -7.71520088E-04
     1.00292790E-04     1.74212570E-04    -3.92448681E-05     5.51242959E-04
     2.16873135E-03    -1.83232811E-03     3.24096072E-03    -6.64174683E-04
    -5.39187520E-04     2.28404016E-04 J2 -8.40676144E-03     1.67990104E-02
    -1.19743438E-02    -8.14137016E-05     2.55490929E-04     3.42760114E-04
     4.28737744E-04 J3  2.19864233E-04    -7.83106282E-04    -9.81015594E-05
     2.03772024E-05     1.38930505E-04    -5.78563392E-04    -5.49149099E-04
    -1.95207286E-04    -6.95837460E-04    -1.55743304E-04    -7.11821469E-05
    -1.53551144E-04    -3.39233390E-05     2.94915425E-04     4.89062459E-05
    -1.00195537E-04     1.36988851E-04     7.16251109E-04    -3.40074058E-05
    -1.57003563E-04    -2.57842594E-04     7.12254204E-05     7.89098542E-07
     1.44596254E-05    -3.17470127E-05     1.01072034E-05

 Rejected step:
 Variance  :   1.783528E-01 ->   1.852350E-01
 Energy    :  -2.460394E+01 ->  -2.461269E+01

 Current parameters:
 J1  1.76375310E-03     8.96963898E-04    -4.53314696E-04    -7.66089563E-04
     1.04703790E-04     1.73757561E-04    -3.94263533E-05     5.52035483E-04
     2.25621921E-03    -1.88157945E-03     3.19457123E-03    -6.41738140E-04
    -5.31727259E-04     2.23945087E-04 J2 -8.36671172E-03     1.66042831E-02
    -1.17287024E-02    -1.40568010E-04     1.74685189E-04     3.20636535E-04
     4.45849632E-04 J3  2.21094312E-04    -7.88383160E-04    -9.52505068E-05
     1.65768055E-05     1.55409247E-04    -5.26344477E-04    -5.44802438E-04
    -1.96714983E-04    -7.21803616E-04    -1.45256258E-04    -6.29757948E-05
    -1.51999167E-04    -3.58162558E-05     2.86400851E-04     4.86699297E-05
    -1.00104539E-04     1.35721458E-04     7.02314145E-04    -3.11904580E-05
    -1.55366035E-04    -2.60139311E-04     7.02138581E-05    -4.24489874E-06
     1.48768997E-05    -3.19239371E-05     1.09003389E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.783528E-01 ->   1.747014E-01
           Unreweighted mean energy (a.u.)  :  -2.460394E+01 ->  -2.460788E+01


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 16
 NL2SOL iteration     : 9

 Current parameters:
 J1  1.75455002E-03     8.83215459E-04    -4.31353418E-04    -7.70175682E-04
     9.92050139E-05     1.72416125E-04    -3.95606390E-05     5.44625338E-04
     2.25012501E-03    -1.87481069E-03     3.20247908E-03    -6.50507964E-04
    -5.33855749E-04     2.25878939E-04 J2 -8.32918979E-03     1.66387600E-02
    -1.18294518E-02    -9.12223729E-05     2.19303741E-04     3.35302887E-04
     4.43801276E-04 J3  2.22416877E-04    -7.82457679E-04    -9.39450996E-05
     1.85444076E-05     1.48365342E-04    -5.65663283E-04    -5.49801575E-04
    -1.97392266E-04    -7.29279827E-04    -1.45424701E-04    -6.16092893E-05
    -1.48997673E-04    -3.45820784E-05     2.92851013E-04     4.89351891E-05
    -9.94766004E-05     1.34658869E-04     7.03610456E-04    -3.02364299E-05
    -1.55267057E-04    -2.58810578E-04     7.09319463E-05    -1.00209706E-06
     1.47837755E-05    -3.16564057E-05     1.04115697E-05

 Rejected step:
 Variance  :   1.747014E-01 ->   1.774889E-01
 Energy    :  -2.460788E+01 ->  -2.460815E+01

 Current parameters:
 J1  1.76352444E-03     8.83239885E-04    -4.57956387E-04    -7.71851597E-04
     1.02639023E-04     1.73790840E-04    -3.90680161E-05     5.58722089E-04
     2.24493476E-03    -1.88826315E-03     3.19250200E-03    -6.42814434E-04
    -5.31444706E-04     2.24545981E-04 J2 -8.34963777E-03     1.65959594E-02
    -1.17485281E-02    -1.33984977E-04     1.81997869E-04     3.25415477E-04
     4.47959944E-04 J3  2.21156841E-04    -7.85814057E-04    -9.47401805E-05
     1.71647680E-05     1.54230571E-04    -5.34211724E-04    -5.46617453E-04
    -1.96893469E-04    -7.24050893E-04    -1.43726305E-04    -6.15481683E-05
    -1.50383098E-04    -3.55190493E-05     2.87803273E-04     4.87847942E-05
    -9.97698496E-05     1.35532679E-04     7.02256414E-04    -3.04217136E-05
    -1.55229565E-04    -2.59594755E-04     7.04034890E-05    -3.46988085E-06
     1.48766880E-05    -3.17997315E-05     1.08384842E-05

 Rejected step:
 Variance  :   1.747014E-01 ->   1.749482E-01
 Energy    :  -2.460788E+01 ->  -2.460809E+01

 Current parameters:
 J1  1.76467610E-03     8.89564091E-04    -4.57749129E-04    -7.70262747E-04
     1.03178489E-04     1.73635297E-04    -3.92744368E-05     5.55771765E-04
     2.24964706E-03    -1.88662444E-03     3.19231222E-03    -6.42561524E-04
    -5.31668601E-04     2.24189369E-04 J2 -8.35953394E-03     1.65985850E-02
    -1.17385605E-02    -1.39946862E-04     1.76425691E-04     3.22360743E-04
     4.46842426E-04 J3  2.21028551E-04    -7.87185776E-04    -9.49004940E-05
     1.68527390E-05     1.55054049E-04    -5.29125031E-04    -5.45617322E-04
    -1.96773695E-04    -7.22675065E-04    -1.44459375E-04    -6.22560029E-05
    -1.51191385E-04    -3.56521737E-05     2.86977947E-04     4.87339752E-05
    -9.99429454E-05     1.35688496E-04     7.02338989E-04    -3.07976191E-05
    -1.55269944E-04    -2.59880691E-04     7.03055173E-05    -3.92155022E-06
     1.48815916E-05    -3.18642526E-05     1.08878986E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.747014E-01 ->   1.745660E-01
           Unreweighted mean energy (a.u.)  :  -2.460788E+01 ->  -2.460799E+01


 Writing parameters to correlation.out.1.

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

 Optimization monitor :
 ----------------------
 Function evaluations : 19
 NL2SOL iteration     : 10

 Current parameters:
 J1  1.76303368E-03     8.79066747E-04    -4.58732335E-04    -7.73639483E-04
     1.01822789E-04     1.73685330E-04    -3.90217353E-05     5.59479288E-04
     2.24304840E-03    -1.89008944E-03     3.19158941E-03    -6.43642124E-04
    -5.31536305E-04     2.24720890E-04 J2 -8.34349103E-03     1.65948051E-02
    -1.17600048E-02    -1.33554102E-04     1.83098733E-04     3.26118675E-04
     4.48125287E-04 J3  2.21143413E-04    -7.84952737E-04    -9.47457655E-05
     1.74408770E-05     1.53593564E-04    -5.37229557E-04    -5.47332322E-04
    -1.96944932E-04    -7.25842021E-04    -1.43509574E-04    -6.08835411E-05
    -1.49763686E-04    -3.52857373E-05     2.88527727E-04     4.88565654E-05
    -9.95710361E-05     1.35588324E-04     7.01721200E-04    -3.01226963E-05
    -1.55064827E-04    -2.59568656E-04     7.05181620E-05    -3.05054009E-06
     1.48873466E-05    -3.17210273E-05     1.08441811E-05

 Rejected step:
 Variance  :   1.745660E-01 ->   1.751846E-01
 Energy    :  -2.460799E+01 ->  -2.460806E+01

 Current parameters:
 J1  1.76511589E-03     8.84178211E-04    -4.60584016E-04    -7.73207332E-04
     1.02044385E-04     1.73521219E-04    -3.91788289E-05     5.58087833E-04
     2.24558496E-03    -1.89002742E-03     3.19065333E-03    -6.43307888E-04
    -5.31680578E-04     2.24366335E-04 J2 -8.35377676E-03     1.65951340E-02
    -1.17474399E-02    -1.39866083E-04     1.77353222E-04     3.23366809E-04
     4.47410770E-04 J3  2.20984318E-04    -7.86283356E-04    -9.47513793E-05
     1.70892321E-05     1.54667859E-04    -5.31385227E-04    -5.46273837E-04
    -1.96808610E-04    -7.23708435E-04    -1.43958893E-04    -6.16411042E-05
    -1.50557022E-04    -3.54772450E-05     2.87499733E-04     4.87954081E-05
    -9.97846909E-05     1.35715815E-04     7.02164520E-04    -3.04856127E-05
    -1.55148963E-04    -2.59743654E-04     7.03940201E-05    -3.61469231E-06
     1.48897583E-05    -3.18021963E-05     1.08914991E-05

 Rejected step:
 Variance  :   1.745660E-01 ->   1.746443E-01
 Energy    :  -2.460799E+01 ->  -2.460806E+01

 Current parameters:
 J1  1.76507076E-03     8.86944361E-04    -4.59500335E-04    -7.71961637E-04
     1.02490497E-04     1.73523977E-04    -3.92474188E-05     5.56901143E-04
     2.24756477E-03    -1.88856625E-03     3.19124612E-03    -6.43024173E-04
    -5.31717919E-04     2.24252647E-04 J2 -8.35711662E-03     1.65967008E-02
    -1.17427927E-02    -1.40449905E-04     1.76433307E-04     3.22650252E-04
     4.47064722E-04 J3  2.20991590E-04    -7.86777728E-04    -9.48146399E-05
     1.69614572E-05     1.54909025E-04    -5.30001823E-04    -5.45908679E-04
    -1.96781120E-04    -7.23106865E-04    -1.44219055E-04    -6.19672532E-05
    -1.50892026E-04    -3.55611560E-05     2.87201508E-04     4.87657150E-05
    -9.98694231E-05     1.35714392E-04     7.02275199E-04    -3.06491328E-05
    -1.55203458E-04    -2.59815917E-04     7.03482264E-05    -3.78749710E-06
     1.48870021E-05    -3.18349017E-05     1.08937412E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.745660E-01 ->   1.745609E-01
           Unreweighted mean energy (a.u.)  :  -2.460799E+01 ->  -2.460803E+01


 Writing parameters to correlation.out.1.

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

 NL2SOL return code : 10
 Exceeded OPT_MAXITER iterations.

 Optimization halted: minimum not reached within target accuracy.

 Iterations           : 10
 Function evaluations : 32
 Variance reduced to  : 0.17456092E+00

 Writing parameters to correlation.out.1.


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

 =========================================================
 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:   2.1488E-01 (optimized)
  DTVMC #2:   1.2000E-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>        (%)  =  50.8403
 Acceptance ratio #2 <level 1>        (%)  =  51.4328
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7318
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.1922
 Diffusion constant #1           (Bohr^2)  = 3.2843E-02
 Diffusion constant #2           (Bohr^2)  = 1.8756E-02
 Correlation time                 (steps)  = 3.6469E+00 +- 7.8401E-02
 Efficiency                  (au^-2 s^-1)  = 1.2357E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.611559938518
  Standard error                        +/-           0.001249518946

  Kinetic energy KEI (used in Total) (au) =          25.016928702704
  Standard error                        +/-           0.114584437072

  Kinetic energy TI                  (au) =          24.764718330647
  Standard error                        +/-           0.059173762040

  Kinetic energy FISQ                (au) =          24.512507958589
  Standard error                        +/-           0.031032446492

  Potential energy                   (au) =         -49.628488641222
  Standard error                        +/-           0.114614746274

  e-e interaction                    (au) =           7.667952716006
  Standard error                        +/-           0.008736943643

  e-n interaction                    (au) =         -57.296441357227
  Standard error                        +/-           0.116710451225

  Variance of local energy           (au) =           0.161973917943
  Standard error                        +/-           0.001995920782

  Maximum distance from origin       (au) =          11.523515185951


 Time taken in block    : : :        1.3700


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

 Acceptance ratio #1 <level 1>        (%)  =  50.8000
 Acceptance ratio #2 <level 1>        (%)  =  51.4458
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.6903
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2083
 Diffusion constant #1           (Bohr^2)  = 3.3198E-02
 Diffusion constant #2           (Bohr^2)  = 1.8888E-02
 Correlation time                 (steps)  = 3.6273E+00 +- 7.7445E-02
 Efficiency                  (au^-2 s^-1)  = 1.2485E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.612781902910
  Standard error                        +/-           0.001283572771

  Kinetic energy KEI (used in Total) (au) =          25.323194027028
  Standard error                        +/-           0.125698976145

  Kinetic energy TI                  (au) =          24.891404010122
  Standard error                        +/-           0.064182218585

  Kinetic energy FISQ                (au) =          24.459613993217
  Standard error                        +/-           0.027426519816

  Potential energy                   (au) =         -49.935975929938
  Standard error                        +/-           0.125681116874

  e-e interaction                    (au) =           7.638127375156
  Standard error                        +/-           0.008661767937

  e-n interaction                    (au) =         -57.574103305094
  Standard error                        +/-           0.127929538622

  Variance of local energy           (au) =           0.162368564890
  Standard error                        +/-           0.001774759458

  Maximum distance from origin       (au) =           9.368612453586


 Time taken in block    : : :        1.3600


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

 Acceptance ratio #1 <level 1>        (%)  =  50.9001
 Acceptance ratio #2 <level 1>        (%)  =  51.5417
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.8042
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2882
 Diffusion constant #1           (Bohr^2)  = 3.3195E-02
 Diffusion constant #2           (Bohr^2)  = 1.8765E-02
 Correlation time                 (steps)  = 3.6592E+00 +- 7.9413E-02
 Efficiency                  (au^-2 s^-1)  = 1.2303E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.612862146727
  Standard error                        +/-           0.001271523639

  Kinetic energy KEI (used in Total) (au) =          23.771854777465
  Standard error                        +/-           0.096000211705

  Kinetic energy TI                  (au) =          24.185876019227
  Standard error                        +/-           0.055427472541

  Kinetic energy FISQ                (au) =          24.599897260989
  Standard error                        +/-           0.056770456367

  Potential energy                   (au) =         -48.384716924192
  Standard error                        +/-           0.096026224596

  e-e interaction                    (au) =           7.597918976551
  Standard error                        +/-           0.008922934756

  e-n interaction                    (au) =         -55.982635900743
  Standard error                        +/-           0.098928932363

  Variance of local energy           (au) =           0.162141842506
  Standard error                        +/-           0.001955473023

  Maximum distance from origin       (au) =          10.172556681042


 Time taken in block    : : :        1.3700


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

 Acceptance ratio #1 <level 1>        (%)  =  50.9312
 Acceptance ratio #2 <level 1>        (%)  =  51.4480
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.8412
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2095
 Diffusion constant #1           (Bohr^2)  = 3.3227E-02
 Diffusion constant #2           (Bohr^2)  = 1.8876E-02
 Correlation time                 (steps)  = 3.4852E+00 +- 7.2934E-02
 Efficiency                  (au^-2 s^-1)  = 1.3096E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.611329206763
  Standard error                        +/-           0.001266873365

  Kinetic energy KEI (used in Total) (au) =          24.544429993710
  Standard error                        +/-           0.112309789278

  Kinetic energy TI                  (au) =          24.536445274639
  Standard error                        +/-           0.059154950047

  Kinetic energy FISQ                (au) =          24.528460555567
  Standard error                        +/-           0.038804717254

  Potential energy                   (au) =         -49.155759200473
  Standard error                        +/-           0.112340883587

  e-e interaction                    (au) =           7.587857837391
  Standard error                        +/-           0.008582564844

  e-n interaction                    (au) =         -56.743617037864
  Standard error                        +/-           0.114761376608

  Variance of local energy           (au) =           0.159929262178
  Standard error                        +/-           0.001882594094

  Maximum distance from origin       (au) =          10.956642487240


 Time taken in block    : : :        1.3700


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

 Acceptance ratio #1 <level 1>        (%)  =  50.8696
 Acceptance ratio #2 <level 1>        (%)  =  51.3807
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7600
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.1153
 Diffusion constant #1           (Bohr^2)  = 3.2710E-02
 Diffusion constant #2           (Bohr^2)  = 1.8888E-02
 Correlation time                 (steps)  = 3.4656E+00 +- 7.2635E-02
 Efficiency                  (au^-2 s^-1)  = 1.2968E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.614298755989
  Standard error                        +/-           0.001278229101

  Kinetic energy KEI (used in Total) (au) =          24.466505238437
  Standard error                        +/-           0.098517499959

  Kinetic energy TI                  (au) =          24.537916372170
  Standard error                        +/-           0.057640478779

  Kinetic energy FISQ                (au) =          24.609327505903
  Standard error                        +/-           0.060101086474

  Potential energy                   (au) =         -49.080803994426
  Standard error                        +/-           0.098487056622

  e-e interaction                    (au) =           7.668386956415
  Standard error                        +/-           0.008657693395

  e-n interaction                    (au) =         -56.749190950841
  Standard error                        +/-           0.101397260031

  Variance of local energy           (au) =           0.162419121100
  Standard error                        +/-           0.001941413058

  Maximum distance from origin       (au) =          10.457690525835


 Time taken in block    : : :        1.3700


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

 Acceptance ratio #1 <level 1>        (%)  =  50.7177
 Acceptance ratio #2 <level 1>        (%)  =  51.4987
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.6176
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2322
 Diffusion constant #1           (Bohr^2)  = 3.2881E-02
 Diffusion constant #2           (Bohr^2)  = 1.8867E-02
 Correlation time                 (steps)  = 3.6702E+00 +- 8.0065E-02
 Efficiency                  (au^-2 s^-1)  = 1.1956E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.609055676346
  Standard error                        +/-           0.001278680854

  Kinetic energy KEI (used in Total) (au) =          23.789448528300
  Standard error                        +/-           0.095706684120

  Kinetic energy TI                  (au) =          24.209817518391
  Standard error                        +/-           0.069743904238

  Kinetic energy FISQ                (au) =          24.630186508482
  Standard error                        +/-           0.102836687028

  Potential energy                   (au) =         -48.398504204646
  Standard error                        +/-           0.095718120927

  e-e interaction                    (au) =           7.648988561815
  Standard error                        +/-           0.008486015703

  e-n interaction                    (au) =         -56.047492766461
  Standard error                        +/-           0.098604950118

  Variance of local energy           (au) =           0.163943613419
  Standard error                        +/-           0.001842483393

  Maximum distance from origin       (au) =          10.070490735118


 Time taken in block    : : :        1.3900


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

 Acceptance ratio #1 <level 1>        (%)  =  50.8722
 Acceptance ratio #2 <level 1>        (%)  =  51.5862
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7638
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.3270
 Diffusion constant #1           (Bohr^2)  = 3.3264E-02
 Diffusion constant #2           (Bohr^2)  = 1.8908E-02
 Correlation time                 (steps)  = 3.5347E+00 +- 7.4388E-02
 Efficiency                  (au^-2 s^-1)  = 1.2572E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.609741208031
  Standard error                        +/-           0.001264139510

  Kinetic energy KEI (used in Total) (au) =          24.169772615382
  Standard error                        +/-           0.100418590295

  Kinetic energy TI                  (au) =          24.537078741833
  Standard error                        +/-           0.151826395970

  Kinetic energy FISQ                (au) =          24.904384868284
  Standard error                        +/-           0.287427059531

  Potential energy                   (au) =         -48.779513823413
  Standard error                        +/-           0.100379591290

  e-e interaction                    (au) =           7.641310933075
  Standard error                        +/-           0.008312724443

  e-n interaction                    (au) =         -56.420824756488
  Standard error                        +/-           0.103107688986

  Variance of local energy           (au) =           0.163071261932
  Standard error                        +/-           0.001671868515

  Maximum distance from origin       (au) =           9.085822533965


 Time taken in block    : : :        1.3800


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

 Acceptance ratio #1 <level 1>        (%)  =  50.8801
 Acceptance ratio #2 <level 1>        (%)  =  51.4943
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7862
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2448
 Diffusion constant #1           (Bohr^2)  = 3.3123E-02
 Diffusion constant #2           (Bohr^2)  = 1.9056E-02
 Correlation time                 (steps)  = 3.4183E+00 +- 7.0947E-02
 Efficiency                  (au^-2 s^-1)  = 1.3085E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.611443839047
  Standard error                        +/-           0.001269902051

  Kinetic energy KEI (used in Total) (au) =          24.559895101330
  Standard error                        +/-           0.110718301632

  Kinetic energy TI                  (au) =          24.556616650795
  Standard error                        +/-           0.057614144507

  Kinetic energy FISQ                (au) =          24.553338200260
  Standard error                        +/-           0.033781371168

  Potential energy                   (au) =         -49.171338940378
  Standard error                        +/-           0.110705724704

  e-e interaction                    (au) =           7.628093897242
  Standard error                        +/-           0.008528044730

  e-n interaction                    (au) =         -56.799432837620
  Standard error                        +/-           0.113226593951

  Variance of local energy           (au) =           0.162008766077
  Standard error                        +/-           0.001659398577

  Maximum distance from origin       (au) =          10.317735679816


 Time taken in block    : : :        1.3800


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

 Acceptance ratio #1 <level 1>        (%)  =  50.8869
 Acceptance ratio #2 <level 1>        (%)  =  51.5102
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7743
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2217
 Diffusion constant #1           (Bohr^2)  = 3.2926E-02
 Diffusion constant #2           (Bohr^2)  = 1.8954E-02
 Correlation time                 (steps)  = 3.5123E+00 +- 7.4357E-02
 Efficiency                  (au^-2 s^-1)  = 1.2343E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.609679653506
  Standard error                        +/-           0.001270872719

  Kinetic energy KEI (used in Total) (au) =          24.823378725003
  Standard error                        +/-           0.099466316836

  Kinetic energy TI                  (au) =          24.755258906960
  Standard error                        +/-           0.059416180439

  Kinetic energy FISQ                (au) =          24.687139088918
  Standard error                        +/-           0.065707459071

  Potential energy                   (au) =         -49.433058378508
  Standard error                        +/-           0.099468364988

  e-e interaction                    (au) =           7.649912842822
  Standard error                        +/-           0.008321458139

  e-n interaction                    (au) =         -57.082971221330
  Standard error                        +/-           0.102245513026

  Variance of local energy           (au) =           0.165943077466
  Standard error                        +/-           0.002290102314

  Maximum distance from origin       (au) =          11.293965902205


 Time taken in block    : : :        1.3900


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

 Acceptance ratio #1 <level 1>        (%)  =  50.8356
 Acceptance ratio #2 <level 1>        (%)  =  51.4145
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7341
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.1628
 Diffusion constant #1           (Bohr^2)  = 3.3066E-02
 Diffusion constant #2           (Bohr^2)  = 1.8812E-02
 Correlation time                 (steps)  = 3.5361E+00 +- 7.4553E-02
 Efficiency                  (au^-2 s^-1)  = 1.1994E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.607289116613
  Standard error                        +/-           0.001296988130

  Kinetic energy KEI (used in Total) (au) =          24.328854353521
  Standard error                        +/-           0.091229909596

  Kinetic energy TI                  (au) =          24.508986354734
  Standard error                        +/-           0.092295007562

  Kinetic energy FISQ                (au) =          24.689118355946
  Standard error                        +/-           0.158446456629

  Potential energy                   (au) =         -48.936143470135
  Standard error                        +/-           0.091214128421

  e-e interaction                    (au) =           7.662869199377
  Standard error                        +/-           0.008519131906

  e-n interaction                    (au) =         -56.599012669511
  Standard error                        +/-           0.094058040271

  Variance of local energy           (au) =           0.164879932054
  Standard error                        +/-           0.003913734553

  Maximum distance from origin       (au) =          10.584579501984


 Time taken in block    : : :        1.4300

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.611004144445 +/- 0.000402588269      No correction
 -24.611004144445 +/- 0.000759129510      Correlation time method
 -24.611004144445 +/- 0.000731698721      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.162867935957 +- 0.000535975846

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


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

 =========================================
 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 51 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              : 12500
 Total number of configurations                        : 100000

 Stored VMC result suggests minimum energy of -26.224437123413725 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                51
 No. of configurations (C)      :            100000
 ---------------------------------------------------
 Configuration storage          :          1.43 MiB
 Vectors of size C              :          1.71 MiB
 Matrices of size P^2           :           126 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          3.27 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 J1  3.0000000E+00*     3.0000000E+00*     1.76507076E-03     8.86944361E-04
    -4.59500335E-04    -7.71961637E-04     1.02490497E-04     1.73523977E-04
    -3.92474188E-05     5.56901143E-04     2.24756477E-03    -1.88856625E-03
     3.19124612E-03    -6.43024173E-04    -5.31717919E-04     2.24252647E-04
 J2  3.0000000E+00*    -8.35711662E-03     1.65967008E-02    -1.17427927E-02
    -1.40449905E-04     1.76433307E-04     3.22650252E-04     4.47064722E-04
 J3  3.0000000E+00*     2.20991590E-04    -7.86777728E-04    -9.48146399E-05
     1.69614572E-05     1.54909025E-04    -5.30001823E-04    -5.45908679E-04
    -1.96781120E-04    -7.23106865E-04    -1.44219055E-04    -6.19672532E-05
    -1.50892026E-04    -3.55611560E-05     2.87201508E-04     4.87657150E-05
    -9.98694231E-05     1.35714392E-04     7.02275199E-04    -3.06491328E-05
    -1.55203458E-04    -2.59815917E-04     7.03482264E-05    -3.78749710E-06
     1.48870021E-05    -3.18349017E-05     1.08937412E-05
    [*] : shallow parameters

                      Energy (a.u.) : -24.612152982555859
                       Error (a.u.) : 1.2746225301196500E-003
                    Variance (a.u.) : 0.16246625942886181

 Computing derivatives.
 Done. [total CPU time: 5s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 4s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 J1  2.97348420E+00     2.99596742E+00     1.56320599E-03     8.46535793E-04
    -4.50893447E-04    -7.67460438E-04     9.95002601E-05     1.68683282E-04
    -4.30528716E-05     4.38737441E-04     2.18966242E-03    -1.86494217E-03
     3.22913667E-03    -6.14912691E-04    -5.14804207E-04     2.33558013E-04
 J2  3.00513769E+00    -8.61340820E-03     1.63169208E-02    -1.18355027E-02
    -1.57877284E-04     1.73200087E-04     3.20275494E-04     4.44789961E-04
 J3  3.00630830E+00     2.24336483E-04    -7.83797065E-04    -7.67965273E-05
     1.81598474E-05     1.59211813E-04    -5.28690919E-04    -5.47506498E-04
    -2.00425260E-04    -7.41978767E-04    -1.42427071E-04    -6.09168714E-05
    -1.49971796E-04    -3.52499360E-05     2.89439439E-04     4.89849432E-05
    -9.93260141E-05     1.36117399E-04     7.02874878E-04    -3.01767207E-05
    -1.55056820E-04    -2.57670967E-04     7.05781963E-05    -2.93348061E-06
     1.50148027E-05    -3.16021523E-05     1.11295461E-05

                      Energy (a.u.) : -24.613066998125493
                       Error (a.u.) : 1.3232160463811729E-003
                    Variance (a.u.) : 0.17509007054006220

 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 5s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 4s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 J1  2.98683871E+00     2.99989116E+00     1.65626542E-03     9.22113199E-04
    -4.26692413E-04    -7.65932426E-04     9.51904382E-05     1.64701177E-04
    -4.55446958E-05     5.01050933E-04     2.26082581E-03    -1.83396695E-03
     3.23774348E-03    -6.14718027E-04    -5.16433301E-04     2.32178670E-04
 J2  3.00167948E+00    -8.53086311E-03     1.63950976E-02    -1.18297977E-02
    -1.79261525E-04     1.53467272E-04     3.08235356E-04     4.38589004E-04
 J3  3.00487742E+00     2.22937223E-04    -7.85178743E-04    -8.31623798E-05
     1.76405153E-05     1.57650245E-04    -5.29622797E-04    -5.46735700E-04
    -1.98029333E-04    -7.38457398E-04    -1.43477356E-04    -6.13776710E-05
    -1.50370808E-04    -3.48207306E-05     2.89283743E-04     4.90437776E-05
    -9.92318986E-05     1.36417636E-04     7.01828921E-04    -3.03759815E-05
    -1.54401309E-04    -2.58057925E-04     7.06183870E-05    -2.80938508E-06
     1.50631804E-05    -3.15207468E-05     1.12759034E-05

                      Energy (a.u.) : -24.613365884642775
                       Error (a.u.) : 1.3007182393435632E-003
                    Variance (a.u.) : 0.16918679381610191

 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 5s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 4s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 J1  2.98683876E+00     2.99989122E+00     1.65626590E-03     9.22112623E-04
    -4.26693288E-04    -7.65933104E-04     9.51900479E-05     1.64700985E-04
    -4.55447827E-05     5.01051566E-04     2.26082612E-03    -1.83396677E-03
     3.23774358E-03    -6.14717950E-04    -5.16433231E-04     2.32178727E-04
 J2  3.00167947E+00    -8.53086378E-03     1.63950955E-02    -1.18298001E-02
    -1.79263247E-04     1.53466346E-04     3.08234915E-04     4.38588805E-04
 J3  3.00487744E+00     2.22937220E-04    -7.85178734E-04    -8.31623266E-05
     1.76405338E-05     1.57650278E-04    -5.29622742E-04    -5.46735706E-04
    -1.98029293E-04    -7.38457281E-04    -1.43477349E-04    -6.13776525E-05
    -1.50370797E-04    -3.48207003E-05     2.89283787E-04     4.90437856E-05
    -9.92318812E-05     1.36417661E-04     7.01828926E-04    -3.03759746E-05
    -1.54401272E-04    -2.58057900E-04     7.06183940E-05    -2.80936205E-06
     1.50631844E-05    -3.15207388E-05     1.12759142E-05

                      Energy (a.u.) : -24.613365893659680
                       Error (a.u.) : 1.3007182458560588E-003
                    Variance (a.u.) : 0.16918679551028626

 Writing parameters to correlation.out.2.

 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:   2.1309E-01 (optimized)
  DTVMC #2:   1.2104E-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>        (%)  =  50.9262
 Acceptance ratio #2 <level 1>        (%)  =  51.3237
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7699
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0645
 Diffusion constant #1           (Bohr^2)  = 3.2652E-02
 Diffusion constant #2           (Bohr^2)  = 1.8899E-02
 Correlation time                 (steps)  = 3.4126E+00 +- 7.1393E-02
 Efficiency                  (au^-2 s^-1)  = 1.2029E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.608252502334
  Standard error                        +/-           0.001318162166

  Kinetic energy KEI (used in Total) (au) =          24.817668494003
  Standard error                        +/-           0.093725226855

  Kinetic energy TI                  (au) =          24.704316620403
  Standard error                        +/-           0.052935117911

  Kinetic energy FISQ                (au) =          24.590964746803
  Standard error                        +/-           0.051362738322

  Potential energy                   (au) =         -49.425920996337
  Standard error                        +/-           0.093771019552

  e-e interaction                    (au) =           7.694611308377
  Standard error                        +/-           0.008661059716

  e-n interaction                    (au) =         -57.120532304715
  Standard error                        +/-           0.096605476884

  Variance of local energy           (au) =           0.170348471834
  Standard error                        +/-           0.002819333442

  Maximum distance from origin       (au) =          10.256176948511


 Time taken in block    : : :        1.4300


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

 Acceptance ratio #1 <level 1>        (%)  =  50.9342
 Acceptance ratio #2 <level 1>        (%)  =  51.3922
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7907
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.1222
 Diffusion constant #1           (Bohr^2)  = 3.2730E-02
 Diffusion constant #2           (Bohr^2)  = 1.9142E-02
 Correlation time                 (steps)  = 3.3375E+00 +- 6.8719E-02
 Efficiency                  (au^-2 s^-1)  = 1.2150E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.613992914232
  Standard error                        +/-           0.001337591831

  Kinetic energy KEI (used in Total) (au) =          25.011969834905
  Standard error                        +/-           0.098877192591

  Kinetic energy TI                  (au) =          24.787756691742
  Standard error                        +/-           0.054576506881

  Kinetic energy FISQ                (au) =          24.563543548579
  Standard error                        +/-           0.046971840574

  Potential energy                   (au) =         -49.625962749138
  Standard error                        +/-           0.098874475993

  e-e interaction                    (au) =           7.689970057056
  Standard error                        +/-           0.008833847061

  e-n interaction                    (au) =         -57.315932806193
  Standard error                        +/-           0.102085343606

  Variance of local energy           (au) =           0.174898246019
  Standard error                        +/-           0.003073953407

  Maximum distance from origin       (au) =          10.911256818978


 Time taken in block    : : :        1.4100


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

 Acceptance ratio #1 <level 1>        (%)  =  50.8110
 Acceptance ratio #2 <level 1>        (%)  =  51.4462
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.6738
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2093
 Diffusion constant #1           (Bohr^2)  = 3.2975E-02
 Diffusion constant #2           (Bohr^2)  = 1.9023E-02
 Correlation time                 (steps)  = 3.3866E+00 +- 6.9990E-02
 Efficiency                  (au^-2 s^-1)  = 1.1809E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.607451276944
  Standard error                        +/-           0.001285046556

  Kinetic energy KEI (used in Total) (au) =          24.229634123494
  Standard error                        +/-           0.093330478514

  Kinetic energy TI                  (au) =          24.392160182379
  Standard error                        +/-           0.051173690510

  Kinetic energy FISQ                (au) =          24.554686241263
  Standard error                        +/-           0.041537684733

  Potential energy                   (au) =         -48.837085400438
  Standard error                        +/-           0.093330742659

  e-e interaction                    (au) =           7.662974877488
  Standard error                        +/-           0.009019583304

  e-n interaction                    (au) =         -56.500060277926
  Standard error                        +/-           0.096257500050

  Variance of local energy           (au) =           0.165592425151
  Standard error                        +/-           0.003198916776

  Maximum distance from origin       (au) =           8.825437270040


 Time taken in block    : : :        1.5100


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

 Acceptance ratio #1 <level 1>        (%)  =  50.9220
 Acceptance ratio #2 <level 1>        (%)  =  51.3855
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7570
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.1222
 Diffusion constant #1           (Bohr^2)  = 3.2877E-02
 Diffusion constant #2           (Bohr^2)  = 1.8785E-02
 Correlation time                 (steps)  = 3.4118E+00 +- 7.0915E-02
 Efficiency                  (au^-2 s^-1)  = 1.2628E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.610476499131
  Standard error                        +/-           0.001285370346

  Kinetic energy KEI (used in Total) (au) =          23.879306349958
  Standard error                        +/-           0.087379438268

  Kinetic energy TI                  (au) =          24.219703962566
  Standard error                        +/-           0.050475726743

  Kinetic energy FISQ                (au) =          24.560101575174
  Standard error                        +/-           0.051205310522

  Potential energy                   (au) =         -48.489782849089
  Standard error                        +/-           0.087407800744

  e-e interaction                    (au) =           7.662806449721
  Standard error                        +/-           0.009558323676

  e-n interaction                    (au) =         -56.152589298811
  Standard error                        +/-           0.090282081726

  Variance of local energy           (au) =           0.163457763314
  Standard error                        +/-           0.001525773497

  Maximum distance from origin       (au) =           9.410212027457


 Time taken in block    : : :        1.4200


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

 Acceptance ratio #1 <level 1>        (%)  =  50.9014
 Acceptance ratio #2 <level 1>        (%)  =  51.2748
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7302
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0087
 Diffusion constant #1           (Bohr^2)  = 3.2855E-02
 Diffusion constant #2           (Bohr^2)  = 1.9124E-02
 Correlation time                 (steps)  = 3.4218E+00 +- 7.1667E-02
 Efficiency                  (au^-2 s^-1)  = 1.1483E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.609491416919
  Standard error                        +/-           0.001272630073

  Kinetic energy KEI (used in Total) (au) =          25.086672224768
  Standard error                        +/-           0.113656681267

  Kinetic energy TI                  (au) =          24.825741725345
  Standard error                        +/-           0.062747869849

  Kinetic energy FISQ                (au) =          24.564811225923
  Standard error                        +/-           0.054220301315

  Potential energy                   (au) =         -49.696163641686
  Standard error                        +/-           0.113666019191

  e-e interaction                    (au) =           7.691471460014
  Standard error                        +/-           0.008188280494

  e-n interaction                    (au) =         -57.387635101701
  Standard error                        +/-           0.116026467453

  Variance of local energy           (au) =           0.164189514573
  Standard error                        +/-           0.001477444252

  Maximum distance from origin       (au) =          12.221067269043


 Time taken in block    : : :        1.5500


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

 Acceptance ratio #1 <level 1>        (%)  =  50.8438
 Acceptance ratio #2 <level 1>        (%)  =  51.3477
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.6861
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0732
 Diffusion constant #1           (Bohr^2)  = 3.2788E-02
 Diffusion constant #2           (Bohr^2)  = 1.8973E-02
 Correlation time                 (steps)  = 3.3226E+00 +- 6.7965E-02
 Efficiency                  (au^-2 s^-1)  = 1.2444E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.614125389640
  Standard error                        +/-           0.001298347564

  Kinetic energy KEI (used in Total) (au) =          24.526296795333
  Standard error                        +/-           0.093743065253

  Kinetic energy TI                  (au) =          24.520496143823
  Standard error                        +/-           0.050107418957

  Kinetic energy FISQ                (au) =          24.514695492314
  Standard error                        +/-           0.036813568803

  Potential energy                   (au) =         -49.140422184973
  Standard error                        +/-           0.093761330620

  e-e interaction                    (au) =           7.649808408455
  Standard error                        +/-           0.008387560458

  e-n interaction                    (au) =         -56.790230593428
  Standard error                        +/-           0.096690768834

  Variance of local energy           (au) =           0.165650507411
  Standard error                        +/-           0.003197472828

  Maximum distance from origin       (au) =           9.574035787449


 Time taken in block    : : :        1.4600


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

 Acceptance ratio #1 <level 1>        (%)  =  50.9343
 Acceptance ratio #2 <level 1>        (%)  =  51.3597
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7859
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0877
 Diffusion constant #1           (Bohr^2)  = 3.3105E-02
 Diffusion constant #2           (Bohr^2)  = 1.8987E-02
 Correlation time                 (steps)  = 3.5593E+00 +- 7.4888E-02
 Efficiency                  (au^-2 s^-1)  = 1.1179E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.614110191737
  Standard error                        +/-           0.001305485358

  Kinetic energy KEI (used in Total) (au) =          25.201501823694
  Standard error                        +/-           0.099937579330

  Kinetic energy TI                  (au) =          24.865044428097
  Standard error                        +/-           0.053392776498

  Kinetic energy FISQ                (au) =          24.528587032499
  Standard error                        +/-           0.039775313564

  Potential energy                   (au) =         -49.815612015431
  Standard error                        +/-           0.099969422767

  e-e interaction                    (au) =           7.724955079782
  Standard error                        +/-           0.008888748049

  e-n interaction                    (au) =         -57.540567095213
  Standard error                        +/-           0.103191541635

  Variance of local energy           (au) =           0.170965088682
  Standard error                        +/-           0.001388460691

  Maximum distance from origin       (au) =          10.257433573680


 Time taken in block    : : :        1.4700


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

 Acceptance ratio #1 <level 1>        (%)  =  50.8602
 Acceptance ratio #2 <level 1>        (%)  =  51.3627
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7104
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0837
 Diffusion constant #1           (Bohr^2)  = 3.2790E-02
 Diffusion constant #2           (Bohr^2)  = 1.8874E-02
 Correlation time                 (steps)  = 3.3877E+00 +- 6.9974E-02
 Efficiency                  (au^-2 s^-1)  = 1.0919E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.613764868880
  Standard error                        +/-           0.001263768951

  Kinetic energy KEI (used in Total) (au) =          24.444499308833
  Standard error                        +/-           0.100022182604

  Kinetic energy TI                  (au) =          24.465090804234
  Standard error                        +/-           0.053105016013

  Kinetic energy FISQ                (au) =          24.485682299635
  Standard error                        +/-           0.037231380402

  Potential energy                   (au) =         -49.058264177712
  Standard error                        +/-           0.100060803959

  e-e interaction                    (au) =           7.701219644238
  Standard error                        +/-           0.008781220703

  e-n interaction                    (au) =         -56.759483821951
  Standard error                        +/-           0.102810816256

  Variance of local energy           (au) =           0.164839727126
  Standard error                        +/-           0.001536905604

  Maximum distance from origin       (au) =           9.892203788701


 Time taken in block    : : :        1.6400


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

 Acceptance ratio #1 <level 1>        (%)  =  50.8767
 Acceptance ratio #2 <level 1>        (%)  =  51.2757
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7296
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0127
 Diffusion constant #1           (Bohr^2)  = 3.2713E-02
 Diffusion constant #2           (Bohr^2)  = 1.8834E-02
 Correlation time                 (steps)  = 3.4831E+00 +- 7.4228E-02
 Efficiency                  (au^-2 s^-1)  = 1.0918E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.612232686398
  Standard error                        +/-           0.001303734775

  Kinetic energy KEI (used in Total) (au) =          24.158893693114
  Standard error                        +/-           0.089167499238

  Kinetic energy TI                  (au) =          24.367333320221
  Standard error                        +/-           0.049781839775

  Kinetic energy FISQ                (au) =          24.575772947328
  Standard error                        +/-           0.045117108234

  Potential energy                   (au) =         -48.771126379512
  Standard error                        +/-           0.089225406116

  e-e interaction                    (au) =           7.675820800327
  Standard error                        +/-           0.008376660712

  e-n interaction                    (au) =         -56.446947179839
  Standard error                        +/-           0.092035012516

  Variance of local energy           (au) =           0.167484132443
  Standard error                        +/-           0.001591285807

  Maximum distance from origin       (au) =          10.062547055765


 Time taken in block    : : :        1.5700


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

 Acceptance ratio #1 <level 1>        (%)  =  51.0393
 Acceptance ratio #2 <level 1>        (%)  =  51.4965
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.8889
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2510
 Diffusion constant #1           (Bohr^2)  = 3.2732E-02
 Diffusion constant #2           (Bohr^2)  = 1.8841E-02
 Correlation time                 (steps)  = 3.3425E+00 +- 6.9164E-02
 Efficiency                  (au^-2 s^-1)  = 1.1099E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.612703560989
  Standard error                        +/-           0.001291022059

  Kinetic energy KEI (used in Total) (au) =          24.078895283907
  Standard error                        +/-           0.097038733805

  Kinetic energy TI                  (au) =          24.335515329142
  Standard error                        +/-           0.053666554616

  Kinetic energy FISQ                (au) =          24.592135374378
  Standard error                        +/-           0.047747518622

  Potential energy                   (au) =         -48.691598844896
  Standard error                        +/-           0.097061608585

  e-e interaction                    (au) =           7.675781084682
  Standard error                        +/-           0.008997728567

  e-n interaction                    (au) =         -56.367379929578
  Standard error                        +/-           0.099740450667

  Variance of local energy           (au) =           0.165371244563
  Standard error                        +/-           0.001569440319

  Maximum distance from origin       (au) =          10.417780043293


 Time taken in block    : : :        1.6300

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.611660130720 +/- 0.000409924649      No correction
 -24.611660130720 +/- 0.000756591965      Correlation time method
 -24.611660130720 +/- 0.000742697028      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.167279712112 +- 0.001156319675

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


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

 =========================================
 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 51 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              : 12500
 Total number of configurations                        : 100000

 Stored VMC result suggests minimum energy of -26.232707742724600 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                51
 No. of configurations (C)      :            100000
 ---------------------------------------------------
 Configuration storage          :          1.43 MiB
 Vectors of size C              :          1.71 MiB
 Matrices of size P^2           :           126 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          3.27 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 J1  2.9868388E+00*     2.9998912E+00*     1.65626590E-03     9.22112623E-04
    -4.26693288E-04    -7.65933104E-04     9.51900479E-05     1.64700985E-04
    -4.55447827E-05     5.01051566E-04     2.26082612E-03    -1.83396677E-03
     3.23774358E-03    -6.14717950E-04    -5.16433231E-04     2.32178727E-04
 J2  3.0016795E+00*    -8.53086378E-03     1.63950955E-02    -1.18298001E-02
    -1.79263247E-04     1.53466346E-04     3.08234915E-04     4.38588805E-04
 J3  3.0048774E+00*     2.22937220E-04    -7.85178734E-04    -8.31623266E-05
     1.76405338E-05     1.57650278E-04    -5.29622742E-04    -5.46735706E-04
    -1.98029293E-04    -7.38457281E-04    -1.43477349E-04    -6.13776525E-05
    -1.50370797E-04    -3.48207003E-05     2.89283787E-04     4.90437856E-05
    -9.92318812E-05     1.36417661E-04     7.01828926E-04    -3.03759746E-05
    -1.54401272E-04    -2.58057900E-04     7.06183940E-05    -2.80936205E-06
     1.50631844E-05    -3.15207388E-05     1.12759142E-05
    [*] : shallow parameters

                      Energy (a.u.) : -24.612363814422601
                       Error (a.u.) : 1.2809943515647226E-003
                    Variance (a.u.) : 0.16409465287407238

 Computing derivatives.
 Done. [total CPU time: 5s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 5s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 J1  2.97958581E+00     3.03005026E+00     1.48478800E-03     1.59630145E-03
    -1.94048303E-04    -7.42087785E-04     8.88484354E-05     1.67409170E-04
    -3.91396398E-05     6.24954956E-04     2.35951730E-03    -1.68000126E-03
     3.29605304E-03    -6.06472506E-04    -5.08584143E-04     2.47617582E-04
 J2  3.01097809E+00    -9.70430439E-03     1.51508698E-02    -1.25133474E-02
    -4.48286112E-04     5.41670861E-05     2.66496111E-04     4.15093431E-04
 J3  3.02088909E+00     2.27897669E-04    -7.83303486E-04    -3.83369643E-05
     1.84339592E-05     1.61482371E-04    -5.55115847E-04    -5.46976334E-04
    -2.00437701E-04    -7.10429233E-04    -1.45878284E-04    -6.19091887E-05
    -1.51157918E-04    -3.44019913E-05     2.89705991E-04     4.89424161E-05
    -1.00166746E-04     1.34180480E-04     6.95752969E-04    -3.08012537E-05
    -1.53660210E-04    -2.63992998E-04     7.07221065E-05    -2.02611982E-06
     1.49826567E-05    -3.13152099E-05     1.16842024E-05

                      Energy (a.u.) : -24.613068897370166
                       Error (a.u.) : 1.3676191787965759E-003
                    Variance (a.u.) : 0.18703822182122207

 Writing parameters to correlation.out.3.

 Computing derivatives.
 Done. [total CPU time: 6s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 5s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 J1  2.99332898E+00     3.03410712E+00     1.60294198E-03     1.68037637E-03
    -1.72786229E-04    -7.46017956E-04     8.03953416E-05     1.61052248E-04
    -4.28110047E-05     6.98214854E-04     2.43710375E-03    -1.64841145E-03
     3.30380791E-03    -6.06904672E-04    -5.10450842E-04     2.46197580E-04
 J2  3.00694135E+00    -9.59817745E-03     1.52367454E-02    -1.25145321E-02
    -4.77842968E-04     2.94780429E-05     2.52075609E-04     4.07848843E-04
 J3  3.01909286E+00     2.26196669E-04    -7.84827776E-04    -4.47119580E-05
     1.79071512E-05     1.60098325E-04    -5.55478216E-04    -5.46119390E-04
    -1.97870668E-04    -7.05517224E-04    -1.46983323E-04    -6.23548985E-05
    -1.51534538E-04    -3.38209577E-05     2.89770490E-04     4.90277228E-05
    -9.99880733E-05     1.34611415E-04     6.95062231E-04    -3.09855262E-05
    -1.52815379E-04    -2.64149915E-04     7.07877231E-05    -1.80049686E-06
     1.50440174E-05    -3.12005562E-05     1.18746850E-05

                      Energy (a.u.) : -24.613524635790675
                       Error (a.u.) : 1.3433953251085701E-003
                    Variance (a.u.) : 0.18047109995235611

 Writing parameters to correlation.out.3.

 Computing derivatives.
 Done. [total CPU time: 6s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 5s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 J1  2.99332907E+00     3.03410719E+00     1.60294311E-03     1.68037541E-03
    -1.72787393E-04    -7.46018586E-04     8.03951574E-05     1.61052252E-04
    -4.28109612E-05     6.98215685E-04     2.43710409E-03    -1.64841146E-03
     3.30380783E-03    -6.06904695E-04    -5.10450816E-04     2.46197620E-04
 J2  3.00694135E+00    -9.59817752E-03     1.52367441E-02    -1.25145336E-02
    -4.77843740E-04     2.94778012E-05     2.52075563E-04     4.07848839E-04
 J3  3.01909285E+00     2.26196657E-04    -7.84827777E-04    -4.47119458E-05
     1.79071579E-05     1.60098331E-04    -5.55478214E-04    -5.46119390E-04
    -1.97870670E-04    -7.05517097E-04    -1.46983324E-04    -6.23548921E-05
    -1.51534536E-04    -3.38209540E-05     2.89770499E-04     4.90277228E-05
    -9.99880710E-05     1.34611418E-04     6.95062222E-04    -3.09855245E-05
    -1.52815374E-04    -2.64149920E-04     7.07877236E-05    -1.80049234E-06
     1.50440170E-05    -3.12005548E-05     1.18746872E-05

                      Energy (a.u.) : -24.613524638484019
                       Error (a.u.) : 1.3433951543056510E-003
                    Variance (a.u.) : 0.18047105406119038

 Writing parameters to correlation.out.3.

 Criterion for convergence satisfied.


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

 =========================================================
 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:   2.0530E-01 (optimized)
  DTVMC #2:   1.2765E-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: good.
 End of report.

 Starting VMC.

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

 Acceptance ratio #1 <level 1>        (%)  =  51.3460
 Acceptance ratio #2 <level 1>        (%)  =  50.9002
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1236
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.5478
 Diffusion constant #1           (Bohr^2)  = 3.1814E-02
 Diffusion constant #2           (Bohr^2)  = 1.9903E-02
 Correlation time                 (steps)  = 3.1509E+00 +- 6.2776E-02
 Efficiency                  (au^-2 s^-1)  = 1.0088E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.617281562334
  Standard error                        +/-           0.001371659870

  Kinetic energy KEI (used in Total) (au) =          24.290141496349
  Standard error                        +/-           0.096816481412

  Kinetic energy TI                  (au) =          24.476063199767
  Standard error                        +/-           0.066084720381

  Kinetic energy FISQ                (au) =          24.661984903186
  Standard error                        +/-           0.090830037446

  Potential energy                   (au) =         -48.907423058683
  Standard error                        +/-           0.096875776701

  e-e interaction                    (au) =           7.715822566322
  Standard error                        +/-           0.008879429676

  e-n interaction                    (au) =         -56.623245625005
  Standard error                        +/-           0.099656111705

  Variance of local energy           (au) =           0.185065895549
  Standard error                        +/-           0.002836913290

  Maximum distance from origin       (au) =          10.106644738561


 Time taken in block    : : :        1.7000


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

 Acceptance ratio #1 <level 1>        (%)  =  51.2263
 Acceptance ratio #2 <level 1>        (%)  =  50.6840
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.9788
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.3490
 Diffusion constant #1           (Bohr^2)  = 3.1757E-02
 Diffusion constant #2           (Bohr^2)  = 1.9486E-02
 Correlation time                 (steps)  = 3.2651E+00 +- 6.6195E-02
 Efficiency                  (au^-2 s^-1)  = 1.0069E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.609770336418
  Standard error                        +/-           0.001366855794

  Kinetic energy KEI (used in Total) (au) =          24.586959966353
  Standard error                        +/-           0.093329374343

  Kinetic energy TI                  (au) =          24.580867833878
  Standard error                        +/-           0.049480683339

  Kinetic energy FISQ                (au) =          24.574775701403
  Standard error                        +/-           0.035427194092

  Potential energy                   (au) =         -49.196730302772
  Standard error                        +/-           0.093409020251

  e-e interaction                    (au) =           7.702952355521
  Standard error                        +/-           0.008424274195

  e-n interaction                    (au) =         -56.899682658293
  Standard error                        +/-           0.096168460621

  Variance of local energy           (au) =           0.184339535229
  Standard error                        +/-           0.001528985620

  Maximum distance from origin       (au) =          10.028728605620


 Time taken in block    : : :        1.6500


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

 Acceptance ratio #1 <level 1>        (%)  =  51.3066
 Acceptance ratio #2 <level 1>        (%)  =  50.6793
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.0568
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.3570
 Diffusion constant #1           (Bohr^2)  = 3.1852E-02
 Diffusion constant #2           (Bohr^2)  = 1.9681E-02
 Correlation time                 (steps)  = 3.3373E+00 +- 6.8641E-02
 Efficiency                  (au^-2 s^-1)  = 9.3327E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.610048344218
  Standard error                        +/-           0.001368830807

  Kinetic energy KEI (used in Total) (au) =          24.155308646240
  Standard error                        +/-           0.097816064510

  Kinetic energy TI                  (au) =          24.378296800706
  Standard error                        +/-           0.054773675731

  Kinetic energy FISQ                (au) =          24.601284955173
  Standard error                        +/-           0.049926578230

  Potential energy                   (au) =         -48.765356990458
  Standard error                        +/-           0.097900299474

  e-e interaction                    (au) =           7.709169171269
  Standard error                        +/-           0.008757324465

  e-n interaction                    (au) =         -56.474526161727
  Standard error                        +/-           0.101106720255

  Variance of local energy           (au) =           0.183469743598
  Standard error                        +/-           0.001785267623

  Maximum distance from origin       (au) =          12.273089511969


 Time taken in block    : : :        1.7500


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

 Acceptance ratio #1 <level 1>        (%)  =  51.3043
 Acceptance ratio #2 <level 1>        (%)  =  50.7337
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.0549
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.4227
 Diffusion constant #1           (Bohr^2)  = 3.1642E-02
 Diffusion constant #2           (Bohr^2)  = 1.9610E-02
 Correlation time                 (steps)  = 3.1262E+00 +- 6.2711E-02
 Efficiency                  (au^-2 s^-1)  = 1.0876E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.609393360503
  Standard error                        +/-           0.001346062795

  Kinetic energy KEI (used in Total) (au) =          24.303226498392
  Standard error                        +/-           0.096573699098

  Kinetic energy TI                  (au) =          24.428245881876
  Standard error                        +/-           0.050962928562

  Kinetic energy FISQ                (au) =          24.553265265360
  Standard error                        +/-           0.033358549661

  Potential energy                   (au) =         -48.912619858894
  Standard error                        +/-           0.096596453998

  e-e interaction                    (au) =           7.710073092457
  Standard error                        +/-           0.008632571124

  e-n interaction                    (au) =         -56.622692951351
  Standard error                        +/-           0.099248156090

  Variance of local energy           (au) =           0.179329473445
  Standard error                        +/-           0.001673539707

  Maximum distance from origin       (au) =          10.769422650166


 Time taken in block    : : :        1.6400


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

 Acceptance ratio #1 <level 1>        (%)  =  51.3391
 Acceptance ratio #2 <level 1>        (%)  =  50.5953
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1018
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.2965
 Diffusion constant #1           (Bohr^2)  = 3.1966E-02
 Diffusion constant #2           (Bohr^2)  = 1.9712E-02
 Correlation time                 (steps)  = 3.1087E+00 +- 6.1349E-02
 Efficiency                  (au^-2 s^-1)  = 1.1107E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.613495803097
  Standard error                        +/-           0.001356995922

  Kinetic energy KEI (used in Total) (au) =          25.373023305885
  Standard error                        +/-           0.124718536165

  Kinetic energy TI                  (au) =          25.006503049119
  Standard error                        +/-           0.068628002188

  Kinetic energy FISQ                (au) =          24.639982792353
  Standard error                        +/-           0.056709268170

  Potential energy                   (au) =         -49.986519108982
  Standard error                        +/-           0.124774684737

  e-e interaction                    (au) =           7.717850385415
  Standard error                        +/-           0.008710945430

  e-n interaction                    (au) =         -57.704369494397
  Standard error                        +/-           0.127244298415

  Variance of local energy           (au) =           0.184467387136
  Standard error                        +/-           0.002242639899

  Maximum distance from origin       (au) =          10.487335764657


 Time taken in block    : : :        1.5700


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

 Acceptance ratio #1 <level 1>        (%)  =  51.4193
 Acceptance ratio #2 <level 1>        (%)  =  50.7852
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1851
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.4547
 Diffusion constant #1           (Bohr^2)  = 3.1951E-02
 Diffusion constant #2           (Bohr^2)  = 1.9606E-02
 Correlation time                 (steps)  = 3.2827E+00 +- 6.6237E-02
 Efficiency                  (au^-2 s^-1)  = 1.0674E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.612968921888
  Standard error                        +/-           0.001344501432

  Kinetic energy KEI (used in Total) (au) =          24.190563551702
  Standard error                        +/-           0.100710698803

  Kinetic energy TI                  (au) =          24.435861549898
  Standard error                        +/-           0.067669576936

  Kinetic energy FISQ                (au) =          24.681159548094
  Standard error                        +/-           0.091755464440

  Potential energy                   (au) =         -48.803532473590
  Standard error                        +/-           0.100745150344

  e-e interaction                    (au) =           7.693684679848
  Standard error                        +/-           0.008844480027

  e-n interaction                    (au) =         -56.497217153437
  Standard error                        +/-           0.103315801776

  Variance of local energy           (au) =           0.179496496889
  Standard error                        +/-           0.001595640887

  Maximum distance from origin       (au) =           9.917443017844


 Time taken in block    : : :        1.5900


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

 Acceptance ratio #1 <level 1>        (%)  =  51.3188
 Acceptance ratio #2 <level 1>        (%)  =  50.9002
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.0661
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.5810
 Diffusion constant #1           (Bohr^2)  = 3.1924E-02
 Diffusion constant #2           (Bohr^2)  = 1.9822E-02
 Correlation time                 (steps)  = 3.2748E+00 +- 6.6821E-02
 Efficiency                  (au^-2 s^-1)  = 1.0360E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.616297077644
  Standard error                        +/-           0.001331845241

  Kinetic energy KEI (used in Total) (au) =          24.324279765050
  Standard error                        +/-           0.099392774352

  Kinetic energy TI                  (au) =          24.438249538305
  Standard error                        +/-           0.052288332450

  Kinetic energy FISQ                (au) =          24.552219311559
  Standard error                        +/-           0.033382846714

  Potential energy                   (au) =         -48.940576842694
  Standard error                        +/-           0.099405324011

  e-e interaction                    (au) =           7.711271574519
  Standard error                        +/-           0.009066265398

  e-n interaction                    (au) =         -56.651848417212
  Standard error                        +/-           0.102232128631

  Variance of local energy           (au) =           0.183071134408
  Standard error                        +/-           0.001674568168

  Maximum distance from origin       (au) =          10.576263234570


 Time taken in block    : : :        1.6100


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

 Acceptance ratio #1 <level 1>        (%)  =  51.3290
 Acceptance ratio #2 <level 1>        (%)  =  50.7503
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.0884
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.4118
 Diffusion constant #1           (Bohr^2)  = 3.1735E-02
 Diffusion constant #2           (Bohr^2)  = 1.9696E-02
 Correlation time                 (steps)  = 3.2456E+00 +- 6.6486E-02
 Efficiency                  (au^-2 s^-1)  = 8.0664E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.604166765025
  Standard error                        +/-           0.001339179712

  Kinetic energy KEI (used in Total) (au) =          24.544826151823
  Standard error                        +/-           0.095756966237

  Kinetic energy TI                  (au) =          24.554946230381
  Standard error                        +/-           0.055816571732

  Kinetic energy FISQ                (au) =          24.565066308940
  Standard error                        +/-           0.058910877386

  Potential energy                   (au) =         -49.148992916847
  Standard error                        +/-           0.095768570398

  e-e interaction                    (au) =           7.697306417807
  Standard error                        +/-           0.008588219847

  e-n interaction                    (au) =         -56.846299334654
  Standard error                        +/-           0.098422064197

  Variance of local energy           (au) =           0.181889445549
  Standard error                        +/-           0.001607103018

  Maximum distance from origin       (au) =          10.218083652375


 Time taken in block    : : :        2.1000


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

 Acceptance ratio #1 <level 1>        (%)  =  51.3579
 Acceptance ratio #2 <level 1>        (%)  =  50.6043
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1199
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.2833
 Diffusion constant #1           (Bohr^2)  = 3.1743E-02
 Diffusion constant #2           (Bohr^2)  = 1.9719E-02
 Correlation time                 (steps)  = 3.2273E+00 +- 6.5468E-02
 Efficiency                  (au^-2 s^-1)  = 7.7507E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.612082854534
  Standard error                        +/-           0.001347972935

  Kinetic energy KEI (used in Total) (au) =          25.543161746347
  Standard error                        +/-           0.118475103930

  Kinetic energy TI                  (au) =          25.042495965591
  Standard error                        +/-           0.062054892251

  Kinetic energy FISQ                (au) =          24.541830184836
  Standard error                        +/-           0.038571953390

  Potential energy                   (au) =         -50.155244600881
  Standard error                        +/-           0.118494279802

  e-e interaction                    (au) =           7.728111364908
  Standard error                        +/-           0.008610503486

  e-n interaction                    (au) =         -57.883355965789
  Standard error                        +/-           0.120820682025

  Variance of local energy           (au) =           0.184227145092
  Standard error                        +/-           0.001733032480

  Maximum distance from origin       (au) =          10.212317957039


 Time taken in block    : : :        2.1700


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

 Acceptance ratio #1 <level 1>        (%)  =  51.3926
 Acceptance ratio #2 <level 1>        (%)  =  50.8398
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1327
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.5130
 Diffusion constant #1           (Bohr^2)  = 3.1638E-02
 Diffusion constant #2           (Bohr^2)  = 1.9731E-02
 Correlation time                 (steps)  = 3.3614E+00 +- 7.0381E-02
 Efficiency                  (au^-2 s^-1)  = 7.9130E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.612674512283
  Standard error                        +/-           0.001361459147

  Kinetic energy KEI (used in Total) (au) =          23.756206784300
  Standard error                        +/-           0.094371752583

  Kinetic energy TI                  (au) =          24.182614078766
  Standard error                        +/-           0.053051612650

  Kinetic energy FISQ                (au) =          24.609021373233
  Standard error                        +/-           0.047438482941

  Potential energy                   (au) =         -48.368881296584
  Standard error                        +/-           0.094408489532

  e-e interaction                    (au) =           7.680408434867
  Standard error                        +/-           0.008807619759

  e-n interaction                    (au) =         -56.049289731451
  Standard error                        +/-           0.097570421288

  Variance of local energy           (au) =           0.184291065774
  Standard error                        +/-           0.001701748449

  Maximum distance from origin       (au) =           9.794097797283


 Time taken in block    : : :        2.0400

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.611817953794 +/- 0.000428058029      No correction
 -24.611817953794 +/- 0.000770266778      Correlation time method
 -24.611817953794 +/- 0.000761815991      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.182964732267 +- 0.000654744661

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


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

 =========================================
 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 51 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              : 12500
 Total number of configurations                        : 100000

 Stored VMC result suggests minimum energy of -26.319344414236220 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                51
 No. of configurations (C)      :            100000
 ---------------------------------------------------
 Configuration storage          :          1.43 MiB
 Vectors of size C              :          1.71 MiB
 Matrices of size P^2           :           126 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          3.27 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 J1  2.9933291E+00*     3.0341072E+00*     1.60294311E-03     1.68037541E-03
    -1.72787393E-04    -7.46018586E-04     8.03951574E-05     1.61052252E-04
    -4.28109612E-05     6.98215685E-04     2.43710409E-03    -1.64841146E-03
     3.30380783E-03    -6.06904695E-04    -5.10450816E-04     2.46197620E-04
 J2  3.0069413E+00*    -9.59817752E-03     1.52367441E-02    -1.25145336E-02
    -4.77843740E-04     2.94778012E-05     2.52075563E-04     4.07848839E-04
 J3  3.0190929E+00*     2.26196657E-04    -7.84827777E-04    -4.47119458E-05
     1.79071579E-05     1.60098331E-04    -5.55478214E-04    -5.46119390E-04
    -1.97870670E-04    -7.05517097E-04    -1.46983324E-04    -6.23548921E-05
    -1.51534536E-04    -3.38209540E-05     2.89770499E-04     4.90277228E-05
    -9.99880710E-05     1.34611418E-04     6.95062222E-04    -3.09855245E-05
    -1.52815374E-04    -2.64149920E-04     7.07877236E-05    -1.80049234E-06
     1.50440170E-05    -3.12005548E-05     1.18746872E-05
    [*] : shallow parameters

                      Energy (a.u.) : -24.611320880317294
                       Error (a.u.) : 1.3503111660884168E-003
                    Variance (a.u.) : 0.18233402452630598

 Computing derivatives.
 Done. [total CPU time: 5s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 5s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 J1  3.01091619E+00     3.06117817E+00     1.74843802E-03     1.84532056E-03
    -2.69270589E-04    -8.36150229E-04     5.73682619E-05     1.68626156E-04
    -3.32715082E-05     8.38580948E-04     2.48250555E-03    -1.66283531E-03
     3.24533065E-03    -6.48092284E-04    -5.18209331E-04     2.56808349E-04
 J2  3.00947963E+00    -1.04813524E-02     1.43817455E-02    -1.30386840E-02
    -6.13204163E-04     2.65175007E-05     2.57625410E-04     3.99528135E-04
 J3  3.03078530E+00     2.26517938E-04    -7.85993865E-04    -1.97647516E-05
     1.77786646E-05     1.58991675E-04    -5.81656699E-04    -5.45158140E-04
    -2.05176988E-04    -6.81114604E-04    -1.50802793E-04    -6.28661107E-05
    -1.52758763E-04    -3.45807449E-05     2.90153307E-04     4.81807759E-05
    -1.01207349E-04     1.32270426E-04     6.84679881E-04    -3.14848680E-05
    -1.52452189E-04    -2.69906259E-04     7.05161355E-05    -7.29216135E-07
     1.45866740E-05    -3.10168100E-05     1.22962043E-05

                      Energy (a.u.) : -24.611760824305428
                       Error (a.u.) : 1.3709409399660685E-003
                    Variance (a.u.) : 0.18794790608750475

 Writing parameters to correlation.out.4.

 Computing derivatives.
 Done. [total CPU time: 6s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 5s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 J1  3.05589060E+00     3.09461646E+00     2.23133214E-03     1.78601304E-03
    -3.81010380E-04    -8.56694994E-04     7.82488035E-05     1.84222775E-04
    -3.12791964E-05     1.07260967E-03     2.77418311E-03    -1.58894053E-03
     3.21831031E-03    -6.80646428E-04    -5.28984711E-04     2.60448832E-04
 J2  3.01373846E+00    -1.10845860E-02     1.36525817E-02    -1.37800428E-02
    -8.61303335E-04     1.25868581E-05     2.78787881E-04     4.04033452E-04
 J3  3.03688328E+00     2.23240669E-04    -7.87249461E-04    -1.38467520E-05
     2.00148715E-05     1.58003275E-04    -5.95762695E-04    -5.44843402E-04
    -2.08659338E-04    -6.51908823E-04    -1.53090768E-04    -6.09524848E-05
    -1.52313653E-04    -3.44983246E-05     2.90118673E-04     4.76606117E-05
    -1.02470693E-04     1.30119708E-04     6.81073209E-04    -3.08104145E-05
    -1.50375838E-04    -2.69104025E-04     7.04800659E-05    -5.72801488E-09
     1.42248779E-05    -3.10080070E-05     1.24702288E-05

                      Energy (a.u.) : -24.612454323064640
                       Error (a.u.) : 1.3563777701010586E-003
                    Variance (a.u.) : 0.18397606552243201

 Writing parameters to correlation.out.4.

 Computing derivatives.
 Done. [total CPU time: 6s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 6s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 J1  3.07360628E+00     3.11945798E+00     2.43647109E-03     1.89182470E-03
    -3.50648793E-04    -8.36845832E-04     8.87379470E-05     1.82162609E-04
    -4.03804702E-05     1.20261662E-03     2.93500722E-03    -1.57266056E-03
     3.17825372E-03    -7.11211036E-04    -5.37217230E-04     2.64362942E-04
 J2  3.01898809E+00    -1.17350229E-02     1.32109856E-02    -1.43203505E-02
    -1.05307179E-03    -6.72420721E-06     2.85627931E-04     3.99163766E-04
 J3  3.04515368E+00     2.21129534E-04    -7.89568659E-04    -6.96666103E-06
     2.13231728E-05     1.57445191E-04    -6.08273558E-04    -5.43908100E-04
    -2.12119115E-04    -6.69571755E-04    -1.57663562E-04    -6.00266458E-05
    -1.52709305E-04    -3.43331613E-05     2.90516345E-04     4.71124235E-05
    -1.03612036E-04     1.28108321E-04     6.66884269E-04    -3.05891426E-05
    -1.47999553E-04    -2.68644645E-04     7.04677371E-05     1.04766292E-06
     1.38961637E-05    -3.09376659E-05     1.26892680E-05

                      Energy (a.u.) : -24.613246612318871
                       Error (a.u.) : 1.3755396806362304E-003
                    Variance (a.u.) : 0.18921094130048224

 Writing parameters to correlation.out.4.

 Computing derivatives.
 Done. [total CPU time: 6s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 6s]

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 J1  3.09049321E+00     3.13987296E+00     2.62999582E-03     1.94123709E-03
    -3.55012984E-04    -8.26211761E-04     1.02880290E-04     1.86502914E-04
    -4.43573269E-05     1.31281790E-03     2.93230710E-03    -1.57508978E-03
     3.16009261E-03    -7.26633296E-04    -5.41980942E-04     2.66222783E-04
 J2  3.02281193E+00    -1.23619511E-02     1.28326352E-02    -1.47629769E-02
    -1.20263576E-03    -2.06835329E-05     2.86369987E-04     3.87781342E-04
 J3  3.05228151E+00     2.18808272E-04    -7.92006161E-04     3.03465281E-06
     2.22434107E-05     1.58465842E-04    -6.17806755E-04    -5.42497815E-04
    -2.13352606E-04    -6.24415801E-04    -1.61819176E-04    -6.00529247E-05
    -1.53518137E-04    -3.47274373E-05     2.89284375E-04     4.65556802E-05
    -1.04997366E-04     1.25989973E-04     6.62605833E-04    -3.06082959E-05
    -1.46358219E-04    -2.68291838E-04     7.03732975E-05     1.66232075E-06
     1.36224922E-05    -3.09054453E-05     1.29140778E-05

                      Energy (a.u.) : -24.613550214411905
                       Error (a.u.) : 1.3627862796998663E-003
                    Variance (a.u.) : 0.18571864441382024

 Writing parameters to correlation.out.4.

 Computing derivatives.
 Done. [total CPU time: 6s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 6s]

 Optimization monitor :
 ----------------------
 After iteration : 5
 Parameters:
 J1  3.11187566E+00     3.16175926E+00     2.93778673E-03     1.72418630E-03
    -4.65065514E-04    -8.25990013E-04     1.25182189E-04     1.94466622E-04
    -4.89211233E-05     1.45182435E-03     3.10788325E-03    -1.53539677E-03
     3.14642768E-03    -7.43246351E-04    -5.49285519E-04     2.65154549E-04
 J2  3.02440512E+00    -1.28210573E-02     1.24704871E-02    -1.52764852E-02
    -1.37730069E-03    -2.66342692E-05     2.98213697E-04     3.82224654E-04
 J3  3.05848327E+00     2.14609430E-04    -7.93706155E-04     7.18787701E-06
     2.43752785E-05     1.59200884E-04    -6.24789638E-04    -5.42016859E-04
    -2.17130808E-04    -6.33058475E-04    -1.65313309E-04    -5.84538190E-05
    -1.53305958E-04    -3.48298170E-05     2.89744705E-04     4.60543541E-05
    -1.06042259E-04     1.24039373E-04     6.53806048E-04    -2.99772366E-05
    -1.44157513E-04    -2.64731397E-04     7.04004035E-05     2.74603140E-06
     1.33439095E-05    -3.08530330E-05     1.30227950E-05

                      Energy (a.u.) : -24.613856629288811
                       Error (a.u.) : 1.3715645215398677E-003
                    Variance (a.u.) : 0.18811892367468863

 Writing parameters to correlation.out.4.

 Computing derivatives.
 Done. [total CPU time: 6s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 6s]

 Optimization monitor :
 ----------------------
 After iteration : 6
 Parameters:
 J1  3.11515193E+00     3.16373844E+00     2.96646838E-03     1.76720886E-03
    -4.39151932E-04    -8.14452187E-04     1.28564040E-04     1.94527953E-04
    -4.97077288E-05     1.47075229E-03     3.13822574E-03    -1.51978198E-03
     3.15208964E-03    -7.41815387E-04    -5.49053781E-04     2.65182185E-04
 J2  3.02354222E+00    -1.28182287E-02     1.25386904E-02    -1.52525700E-02
    -1.37258259E-03    -2.80796022E-05     2.95328752E-04     3.79563544E-04
 J3  3.05832895E+00     2.14137744E-04    -7.94548516E-04     2.67596327E-06
     2.39708414E-05     1.57606437E-04    -6.27034384E-04    -5.41563002E-04
    -2.16180327E-04    -6.32113552E-04    -1.66105733E-04    -5.88650052E-05
    -1.53691437E-04    -3.49487389E-05     2.89082091E-04     4.59899658E-05
    -1.06232986E-04     1.23867038E-04     6.52444747E-04    -3.01582872E-05
    -1.44102575E-04    -2.65291575E-04     7.03541195E-05     2.62175516E-06
     1.33278475E-05    -3.08769172E-05     1.30249651E-05

                      Energy (a.u.) : -24.613930715544434
                       Error (a.u.) : 1.3655907010720518E-003
                    Variance (a.u.) : 0.18648379628544579

 Writing parameters to correlation.out.4.

 Computing derivatives.
 Done. [total CPU time: 6s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 5s]

 Optimization monitor :
 ----------------------
 After iteration : 7
 Parameters:
 J1  3.11515188E+00     3.16373844E+00     2.96646797E-03     1.76720855E-03
    -4.39151934E-04    -8.14452100E-04     1.28564105E-04     1.94527981E-04
    -4.97077234E-05     1.47075205E-03     3.13822524E-03    -1.51978222E-03
     3.15208956E-03    -7.41815397E-04    -5.49053769E-04     2.65182199E-04
 J2  3.02354224E+00    -1.28182299E-02     1.25386897E-02    -1.52525703E-02
    -1.37258248E-03    -2.80794322E-05     2.95328853E-04     3.79563581E-04
 J3  3.05832897E+00     2.14137751E-04    -7.94548510E-04     2.67600453E-06
     2.39708450E-05     1.57606444E-04    -6.27034394E-04    -5.41563005E-04
    -2.16180343E-04    -6.32113493E-04    -1.66105729E-04    -5.88650024E-05
    -1.53691435E-04    -3.49487419E-05     2.89082090E-04     4.59899648E-05
    -1.06232988E-04     1.23867033E-04     6.52444761E-04    -3.01582858E-05
    -1.44102577E-04    -2.65291569E-04     7.03541191E-05     2.62175476E-06
     1.33278469E-05    -3.08769178E-05     1.30249641E-05

                      Energy (a.u.) : -24.613930717413336
                       Error (a.u.) : 1.3655907200099114E-003
                    Variance (a.u.) : 0.18648380145771878

 Writing parameters to correlation.out.4.

 Criterion for convergence satisfied.


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

 =========================================================
 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:   2.0000E-01 (optimized)
  DTVMC #2:   1.2534E-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>        (%)  =  51.6739
 Acceptance ratio #2 <level 1>        (%)  =  51.0497
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3244
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.5812
 Diffusion constant #1           (Bohr^2)  = 3.1233E-02
 Diffusion constant #2           (Bohr^2)  = 1.9523E-02
 Correlation time                 (steps)  = 3.1518E+00 +- 6.3780E-02
 Efficiency                  (au^-2 s^-1)  = 9.2379E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.618265845005
  Standard error                        +/-           0.001384473634

  Kinetic energy KEI (used in Total) (au) =          24.333561327268
  Standard error                        +/-           0.093110452374

  Kinetic energy TI                  (au) =          24.430083872591
  Standard error                        +/-           0.050644064788

  Kinetic energy FISQ                (au) =          24.526606417915
  Standard error                        +/-           0.040655038235

  Potential energy                   (au) =         -48.951827172273
  Standard error                        +/-           0.093196668962

  e-e interaction                    (au) =           7.649126453639
  Standard error                        +/-           0.008549453085

  e-n interaction                    (au) =         -56.600953625912
  Standard error                        +/-           0.096445369814

  Variance of local energy           (au) =           0.190808701748
  Standard error                        +/-           0.001791507732

  Maximum distance from origin       (au) =          10.697361615175


 Time taken in block    : : :        1.8000


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

 Acceptance ratio #1 <level 1>        (%)  =  51.7557
 Acceptance ratio #2 <level 1>        (%)  =  51.0045
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.4000
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.5468
 Diffusion constant #1           (Bohr^2)  = 3.1178E-02
 Diffusion constant #2           (Bohr^2)  = 1.9575E-02
 Correlation time                 (steps)  = 3.2647E+00 +- 6.6808E-02
 Efficiency                  (au^-2 s^-1)  = 9.5192E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.612601620572
  Standard error                        +/-           0.001369555135

  Kinetic energy KEI (used in Total) (au) =          25.373737838380
  Standard error                        +/-           0.123840548870

  Kinetic energy TI                  (au) =          24.974412664951
  Standard error                        +/-           0.067386231593

  Kinetic energy FISQ                (au) =          24.575087491521
  Standard error                        +/-           0.054116555865

  Potential energy                   (au) =         -49.986339458952
  Standard error                        +/-           0.123889087865

  e-e interaction                    (au) =           7.640660320222
  Standard error                        +/-           0.008962933661

  e-n interaction                    (au) =         -57.626999779174
  Standard error                        +/-           0.126212791436

  Variance of local energy           (au) =           0.190397191519
  Standard error                        +/-           0.001746663503

  Maximum distance from origin       (au) =          11.009703709774


 Time taken in block    : : :        1.6900


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

 Acceptance ratio #1 <level 1>        (%)  =  51.7348
 Acceptance ratio #2 <level 1>        (%)  =  50.9865
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3636
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.5425
 Diffusion constant #1           (Bohr^2)  = 3.1142E-02
 Diffusion constant #2           (Bohr^2)  = 1.9431E-02
 Correlation time                 (steps)  = 3.1867E+00 +- 6.4436E-02
 Efficiency                  (au^-2 s^-1)  = 9.9268E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.613348326476
  Standard error                        +/-           0.001370842711

  Kinetic energy KEI (used in Total) (au) =          24.918960678486
  Standard error                        +/-           0.100864835199

  Kinetic energy TI                  (au) =          24.747066844842
  Standard error                        +/-           0.055826740102

  Kinetic energy FISQ                (au) =          24.575173011198
  Standard error                        +/-           0.047639451960

  Potential energy                   (au) =         -49.532309004962
  Standard error                        +/-           0.100917927760

  e-e interaction                    (au) =           7.698046326078
  Standard error                        +/-           0.010342912112

  e-n interaction                    (au) =         -57.230355331039
  Standard error                        +/-           0.103992527322

  Variance of local energy           (au) =           0.188163609570
  Standard error                        +/-           0.001536962456

  Maximum distance from origin       (au) =          10.446548212135


 Time taken in block    : : :        1.6800


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

 Acceptance ratio #1 <level 1>        (%)  =  51.7640
 Acceptance ratio #2 <level 1>        (%)  =  51.0013
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3881
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.5337
 Diffusion constant #1           (Bohr^2)  = 3.1211E-02
 Diffusion constant #2           (Bohr^2)  = 1.9365E-02
 Correlation time                 (steps)  = 3.1096E+00 +- 6.1622E-02
 Efficiency                  (au^-2 s^-1)  = 1.0167E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.617171265789
  Standard error                        +/-           0.001359899176

  Kinetic energy KEI (used in Total) (au) =          24.491433849241
  Standard error                        +/-           0.095643344850

  Kinetic energy TI                  (au) =          24.507126733686
  Standard error                        +/-           0.055826578302

  Kinetic energy FISQ                (au) =          24.522819618131
  Standard error                        +/-           0.057490426379

  Potential energy                   (au) =         -49.108605115031
  Standard error                        +/-           0.095654242242

  e-e interaction                    (au) =           7.648961320727
  Standard error                        +/-           0.008421270572

  e-n interaction                    (au) =         -56.757566435757
  Standard error                        +/-           0.098615629469

  Variance of local energy           (au) =           0.187158760549
  Standard error                        +/-           0.001485254249

  Maximum distance from origin       (au) =           9.551871239674


 Time taken in block    : : :        1.6900


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

 Acceptance ratio #1 <level 1>        (%)  =  51.6708
 Acceptance ratio #2 <level 1>        (%)  =  51.1680
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.2841
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.6750
 Diffusion constant #1           (Bohr^2)  = 3.0953E-02
 Diffusion constant #2           (Bohr^2)  = 1.9486E-02
 Correlation time                 (steps)  = 3.1991E+00 +- 6.4191E-02
 Efficiency                  (au^-2 s^-1)  = 9.7965E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.613579883967
  Standard error                        +/-           0.001375859161

  Kinetic energy KEI (used in Total) (au) =          24.229584163203
  Standard error                        +/-           0.103405211282

  Kinetic energy TI                  (au) =          24.363612440344
  Standard error                        +/-           0.054662086110

  Kinetic energy FISQ                (au) =          24.497640717485
  Standard error                        +/-           0.037124699583

  Potential energy                   (au) =         -48.843164047170
  Standard error                        +/-           0.103457575300

  e-e interaction                    (au) =           7.652654777154
  Standard error                        +/-           0.008277672845

  e-n interaction                    (au) =         -56.495818824324
  Standard error                        +/-           0.106260185636

  Variance of local energy           (au) =           0.189932369975
  Standard error                        +/-           0.001757950998

  Maximum distance from origin       (au) =           9.754405121735


 Time taken in block    : : :        1.6800


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

 Acceptance ratio #1 <level 1>        (%)  =  51.7689
 Acceptance ratio #2 <level 1>        (%)  =  51.0330
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3792
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.5652
 Diffusion constant #1           (Bohr^2)  = 3.0809E-02
 Diffusion constant #2           (Bohr^2)  = 1.9279E-02
 Correlation time                 (steps)  = 3.1123E+00 +- 6.1824E-02
 Efficiency                  (au^-2 s^-1)  = 9.4317E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.617106632957
  Standard error                        +/-           0.001375845025

  Kinetic energy KEI (used in Total) (au) =          24.594757058819
  Standard error                        +/-           0.105367134154

  Kinetic energy TI                  (au) =          24.533786320549
  Standard error                        +/-           0.055146791815

  Kinetic energy FISQ                (au) =          24.472815582279
  Standard error                        +/-           0.034408436308

  Potential energy                   (au) =         -49.211863691776
  Standard error                        +/-           0.105400598881

  e-e interaction                    (au) =           7.652213972786
  Standard error                        +/-           0.008690499171

  e-n interaction                    (au) =         -56.864077664562
  Standard error                        +/-           0.107869669680

  Variance of local energy           (au) =           0.190315164386
  Standard error                        +/-           0.001885086395

  Maximum distance from origin       (au) =          10.513573734025


 Time taken in block    : : :        1.7900


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

 Acceptance ratio #1 <level 1>        (%)  =  51.7053
 Acceptance ratio #2 <level 1>        (%)  =  50.9398
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3536
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.4853
 Diffusion constant #1           (Bohr^2)  = 3.1123E-02
 Diffusion constant #2           (Bohr^2)  = 1.9357E-02
 Correlation time                 (steps)  = 3.1110E+00 +- 6.2420E-02
 Efficiency                  (au^-2 s^-1)  = 9.3612E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.614445482295
  Standard error                        +/-           0.001371534885

  Kinetic energy KEI (used in Total) (au) =          24.382828839715
  Standard error                        +/-           0.092131254003

  Kinetic energy TI                  (au) =          24.496298880795
  Standard error                        +/-           0.059135736424

  Kinetic energy FISQ                (au) =          24.609768921875
  Standard error                        +/-           0.074401991553

  Potential energy                   (au) =         -48.997274322010
  Standard error                        +/-           0.092177929501

  e-e interaction                    (au) =           7.641053844115
  Standard error                        +/-           0.008482404781

  e-n interaction                    (au) =         -56.638328166125
  Standard error                        +/-           0.095278124540

  Variance of local energy           (au) =           0.191830700177
  Standard error                        +/-           0.001978398752

  Maximum distance from origin       (au) =           9.838955957890


 Time taken in block    : : :        1.7900


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

 Acceptance ratio #1 <level 1>        (%)  =  51.8101
 Acceptance ratio #2 <level 1>        (%)  =  50.8787
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.4402
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.4298
 Diffusion constant #1           (Bohr^2)  = 3.1264E-02
 Diffusion constant #2           (Bohr^2)  = 1.9372E-02
 Correlation time                 (steps)  = 3.1578E+00 +- 6.3325E-02
 Efficiency                  (au^-2 s^-1)  = 9.5196E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.616123120498
  Standard error                        +/-           0.001402021667

  Kinetic energy KEI (used in Total) (au) =          24.431138213672
  Standard error                        +/-           0.092736707595

  Kinetic energy TI                  (au) =          24.505150014193
  Standard error                        +/-           0.056941708211

  Kinetic energy FISQ                (au) =          24.579161814714
  Standard error                        +/-           0.066382898686

  Potential energy                   (au) =         -49.047261334170
  Standard error                        +/-           0.092813480077

  e-e interaction                    (au) =           7.631523266411
  Standard error                        +/-           0.008504404245

  e-n interaction                    (au) =         -56.678784600580
  Standard error                        +/-           0.095566605390

  Variance of local energy           (au) =           0.192291746848
  Standard error                        +/-           0.002002223246

  Maximum distance from origin       (au) =           9.604371922887


 Time taken in block    : : :        1.7300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.6999
 Acceptance ratio #2 <level 1>        (%)  =  51.0345
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3116
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.5512
 Diffusion constant #1           (Bohr^2)  = 3.1387E-02
 Diffusion constant #2           (Bohr^2)  = 1.9306E-02
 Correlation time                 (steps)  = 3.0778E+00 +- 6.0942E-02
 Efficiency                  (au^-2 s^-1)  = 9.8892E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.617404036732
  Standard error                        +/-           0.001354175723

  Kinetic energy KEI (used in Total) (au) =          24.552492889202
  Standard error                        +/-           0.099353304188

  Kinetic energy TI                  (au) =          24.514215976767
  Standard error                        +/-           0.053788765267

  Kinetic energy FISQ                (au) =          24.475939064332
  Standard error                        +/-           0.041954980569

  Potential energy                   (au) =         -49.169896925934
  Standard error                        +/-           0.099396389161

  e-e interaction                    (au) =           7.682962172284
  Standard error                        +/-           0.008637780489

  e-n interaction                    (au) =         -56.852859098218
  Standard error                        +/-           0.102110611538

  Variance of local energy           (au) =           0.186672126361
  Standard error                        +/-           0.001529690623

  Maximum distance from origin       (au) =          10.803589751934


 Time taken in block    : : :        1.7600


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

 Acceptance ratio #1 <level 1>        (%)  =  51.6836
 Acceptance ratio #2 <level 1>        (%)  =  50.9480
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3118
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.5077
 Diffusion constant #1           (Bohr^2)  = 3.1445E-02
 Diffusion constant #2           (Bohr^2)  = 1.9380E-02
 Correlation time                 (steps)  = 3.3024E+00 +- 6.7735E-02
 Efficiency                  (au^-2 s^-1)  = 9.3931E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.615068563503
  Standard error                        +/-           0.001386286109

  Kinetic energy KEI (used in Total) (au) =          24.466313716493
  Standard error                        +/-           0.094915566235

  Kinetic energy TI                  (au) =          24.452670240297
  Standard error                        +/-           0.052297731323

  Kinetic energy FISQ                (au) =          24.439026764101
  Standard error                        +/-           0.043887811370

  Potential energy                   (au) =         -49.081382279996
  Standard error                        +/-           0.094946080335

  e-e interaction                    (au) =           7.672472707011
  Standard error                        +/-           0.009026409788

  e-n interaction                    (au) =         -56.753854987008
  Standard error                        +/-           0.098192592251

  Variance of local energy           (au) =           0.190754346309
  Standard error                        +/-           0.001486886068

  Maximum distance from origin       (au) =          11.924741804142


 Time taken in block    : : :        1.6900

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.615511477779 +/- 0.000434850044      No correction
 -24.615511477779 +/- 0.000773900045      Correlation time method
 -24.615511477780 +/- 0.000775883239      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.189832471744 +- 0.000599326700

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


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

 =========================================
 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 51 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              : 12500
 Total number of configurations                        : 100000

 Stored VMC result suggests minimum energy of -26.354710108843385 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                51
 No. of configurations (C)      :            100000
 ---------------------------------------------------
 Configuration storage          :          1.43 MiB
 Vectors of size C              :          1.71 MiB
 Matrices of size P^2           :           126 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          3.27 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 J1  3.1151519E+00*     3.1637384E+00*     2.96646797E-03     1.76720855E-03
    -4.39151934E-04    -8.14452100E-04     1.28564105E-04     1.94527981E-04
    -4.97077234E-05     1.47075205E-03     3.13822524E-03    -1.51978222E-03
     3.15208956E-03    -7.41815397E-04    -5.49053769E-04     2.65182199E-04
 J2  3.0235422E+00*    -1.28182299E-02     1.25386897E-02    -1.52525703E-02
    -1.37258248E-03    -2.80794322E-05     2.95328853E-04     3.79563581E-04
 J3  3.0583290E+00*     2.14137751E-04    -7.94548510E-04     2.67600453E-06
     2.39708450E-05     1.57606444E-04    -6.27034394E-04    -5.41563005E-04
    -2.16180343E-04    -6.32113493E-04    -1.66105729E-04    -5.88650024E-05
    -1.53691435E-04    -3.49487419E-05     2.89082090E-04     4.59899648E-05
    -1.06232988E-04     1.23867033E-04     6.52444761E-04    -3.01582858E-05
    -1.44102577E-04    -2.65291569E-04     7.03541191E-05     2.62175476E-06
     1.33278469E-05    -3.08769178E-05     1.30249641E-05
    [*] : shallow parameters

                      Energy (a.u.) : -24.616956006568419
                       Error (a.u.) : 1.3738152441225208E-003
                    Variance (a.u.) : 0.18873683249834217

 Computing derivatives.
 Done. [total CPU time: 5s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 6s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 J1  3.11502140E+00     3.16404454E+00     2.96524840E-03     1.76949341E-03
    -4.33540383E-04    -8.09718983E-04     1.31037651E-04     1.95283627E-04
    -4.97622084E-05     1.46633573E-03     3.12519264E-03    -1.52747361E-03
     3.14826816E-03    -7.43182288E-04    -5.49227488E-04     2.65388900E-04
 J2  3.02387459E+00    -1.28570159E-02     1.25408072E-02    -1.52570963E-02
    -1.37208685E-03    -2.61663110E-05     2.96039162E-04     3.79128493E-04
 J3  3.05899000E+00     2.14193471E-04    -7.94642111E-04     2.49237978E-06
     2.39845723E-05     1.57348046E-04    -6.27970964E-04    -5.41518242E-04
    -2.16233743E-04    -6.29685680E-04    -1.66274628E-04    -5.88945672E-05
    -1.53756617E-04    -3.50515592E-05     2.88843862E-04     4.59453707E-05
    -1.06360973E-04     1.23688622E-04     6.52315268E-04    -3.01706652E-05
    -1.44107797E-04    -2.65347549E-04     7.03330535E-05     2.58229015E-06
     1.33064541E-05    -3.08965461E-05     1.30121068E-05

                      Energy (a.u.) : -24.617008001978419
                       Error (a.u.) : 1.3722808462734231E-003
                    Variance (a.u.) : 0.18831547210489022

 Writing parameters to correlation.out.5.

 Computing derivatives.
 Done. [total CPU time: 6s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 5s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 J1  3.11502133E+00     3.16404452E+00     2.96524768E-03     1.76949286E-03
    -4.33540502E-04    -8.09718943E-04     1.31037704E-04     1.95283656E-04
    -4.97621990E-05     1.46633520E-03     3.12519186E-03    -1.52747399E-03
     3.14826802E-03    -7.43182320E-04    -5.49227484E-04     2.65388911E-04
 J2  3.02387462E+00    -1.28570175E-02     1.25408062E-02    -1.52570967E-02
    -1.37208680E-03    -2.61661653E-05     2.96039256E-04     3.79128529E-04
 J3  3.05899003E+00     2.14193484E-04    -7.94642100E-04     2.49244772E-06
     2.39845787E-05     1.57348062E-04    -6.27970963E-04    -5.41518248E-04
    -2.16233763E-04    -6.29685668E-04    -1.66274621E-04    -5.88945622E-05
    -1.53756614E-04    -3.50515622E-05     2.88843864E-04     4.59453700E-05
    -1.06360975E-04     1.23688617E-04     6.52315277E-04    -3.01706630E-05
    -1.44107800E-04    -2.65347543E-04     7.03330533E-05     2.58229028E-06
     1.33064535E-05    -3.08965466E-05     1.30121061E-05

                      Energy (a.u.) : -24.617008004696089
                       Error (a.u.) : 1.3722809427158405E-003
                    Variance (a.u.) : 0.18831549857410759

 Writing parameters to correlation.out.5.

 Criterion for convergence satisfied.


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

 =========================================================
 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:   2.0173E-01 (optimized)
  DTVMC #2:   1.1920E-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>        (%)  =  51.6439
 Acceptance ratio #2 <level 1>        (%)  =  51.6598
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.2822
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2303
 Diffusion constant #1           (Bohr^2)  = 3.1395E-02
 Diffusion constant #2           (Bohr^2)  = 1.8803E-02
 Correlation time                 (steps)  = 3.0296E+00 +- 5.9848E-02
 Efficiency                  (au^-2 s^-1)  = 1.0425E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.614159119792
  Standard error                        +/-           0.001385041342

  Kinetic energy KEI (used in Total) (au) =          24.289296735866
  Standard error                        +/-           0.100212952061

  Kinetic energy TI                  (au) =          24.399376050348
  Standard error                        +/-           0.053732475374

  Kinetic energy FISQ                (au) =          24.509455364831
  Standard error                        +/-           0.038836172614

  Potential energy                   (au) =         -48.903455855658
  Standard error                        +/-           0.100255885543

  e-e interaction                    (au) =           7.629465604692
  Standard error                        +/-           0.008432376323

  e-n interaction                    (au) =         -56.532921460350
  Standard error                        +/-           0.103343119512

  Variance of local energy           (au) =           0.191888542949
  Standard error                        +/-           0.003770456469

  Maximum distance from origin       (au) =          10.637016549189


 Time taken in block    : : :        1.6500


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

 Acceptance ratio #1 <level 1>        (%)  =  51.6396
 Acceptance ratio #2 <level 1>        (%)  =  51.5330
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.2770
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.1257
 Diffusion constant #1           (Bohr^2)  = 3.1291E-02
 Diffusion constant #2           (Bohr^2)  = 1.8726E-02
 Correlation time                 (steps)  = 3.2240E+00 +- 6.5541E-02
 Efficiency                  (au^-2 s^-1)  = 9.8639E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.610616815872
  Standard error                        +/-           0.001364737823

  Kinetic energy KEI (used in Total) (au) =          24.870287928848
  Standard error                        +/-           0.100059276409

  Kinetic energy TI                  (au) =          24.704866508290
  Standard error                        +/-           0.056735037216

  Kinetic energy FISQ                (au) =          24.539445087731
  Standard error                        +/-           0.053828049396

  Potential energy                   (au) =         -49.480904744721
  Standard error                        +/-           0.100070437050

  e-e interaction                    (au) =           7.667779689600
  Standard error                        +/-           0.008773915598

  e-n interaction                    (au) =         -57.148684434320
  Standard error                        +/-           0.103019669478

  Variance of local energy           (au) =           0.188293639874
  Standard error                        +/-           0.001432930596

  Maximum distance from origin       (au) =           9.404711956769


 Time taken in block    : : :        1.6700


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

 Acceptance ratio #1 <level 1>        (%)  =  51.5973
 Acceptance ratio #2 <level 1>        (%)  =  51.5243
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.2473
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0513
 Diffusion constant #1           (Bohr^2)  = 3.1375E-02
 Diffusion constant #2           (Bohr^2)  = 1.8392E-02
 Correlation time                 (steps)  = 3.1599E+00 +- 6.3446E-02
 Efficiency                  (au^-2 s^-1)  = 9.8765E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.615002518124
  Standard error                        +/-           0.001374892165

  Kinetic energy KEI (used in Total) (au) =          24.581250343090
  Standard error                        +/-           0.090202727138

  Kinetic energy TI                  (au) =          24.593907621072
  Standard error                        +/-           0.050555333838

  Kinetic energy FISQ                (au) =          24.606564899055
  Standard error                        +/-           0.046281475693

  Potential energy                   (au) =         -49.196252861214
  Standard error                        +/-           0.090230562292

  e-e interaction                    (au) =           7.671372615410
  Standard error                        +/-           0.008601402867

  e-n interaction                    (au) =         -56.867625476623
  Standard error                        +/-           0.093101428751

  Variance of local energy           (au) =           0.189603814360
  Standard error                        +/-           0.001564376266

  Maximum distance from origin       (au) =           9.170381201618


 Time taken in block    : : :        1.6900


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

 Acceptance ratio #1 <level 1>        (%)  =  51.5020
 Acceptance ratio #2 <level 1>        (%)  =  51.5537
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1062
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.1035
 Diffusion constant #1           (Bohr^2)  = 3.1414E-02
 Diffusion constant #2           (Bohr^2)  = 1.8753E-02
 Correlation time                 (steps)  = 3.2298E+00 +- 6.5681E-02
 Efficiency                  (au^-2 s^-1)  = 9.4327E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.616734856926
  Standard error                        +/-           0.001414873085

  Kinetic energy KEI (used in Total) (au) =          24.883614007069
  Standard error                        +/-           0.107105346087

  Kinetic energy TI                  (au) =          24.677612391915
  Standard error                        +/-           0.056469048170

  Kinetic energy FISQ                (au) =          24.471610776761
  Standard error                        +/-           0.036591527496

  Potential energy                   (au) =         -49.500348863995
  Standard error                        +/-           0.107154220658

  e-e interaction                    (au) =           7.672079564735
  Standard error                        +/-           0.008602989721

  e-n interaction                    (au) =         -57.172428428730
  Standard error                        +/-           0.109831881116

  Variance of local energy           (au) =           0.197733090390
  Standard error                        +/-           0.007473848486

  Maximum distance from origin       (au) =           9.801791015122


 Time taken in block    : : :        1.6600


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

 Acceptance ratio #1 <level 1>        (%)  =  51.6508
 Acceptance ratio #2 <level 1>        (%)  =  51.5265
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.2776
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0585
 Diffusion constant #1           (Bohr^2)  = 3.1412E-02
 Diffusion constant #2           (Bohr^2)  = 1.8676E-02
 Correlation time                 (steps)  = 3.2965E+00 +- 6.7783E-02
 Efficiency                  (au^-2 s^-1)  = 9.6512E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.615488455564
  Standard error                        +/-           0.001363791156

  Kinetic energy KEI (used in Total) (au) =          25.814676435187
  Standard error                        +/-           0.108702016297

  Kinetic energy TI                  (au) =          25.190820027631
  Standard error                        +/-           0.066867347752

  Kinetic energy FISQ                (au) =          24.566963620075
  Standard error                        +/-           0.078703358824

  Potential energy                   (au) =         -50.430164890751
  Standard error                        +/-           0.108722560582

  e-e interaction                    (au) =           7.693594810329
  Standard error                        +/-           0.008803823743

  e-n interaction                    (au) =         -58.123759701079
  Standard error                        +/-           0.111485514208

  Variance of local energy           (au) =           0.190493941035
  Standard error                        +/-           0.001664539903

  Maximum distance from origin       (au) =           9.488863327955


 Time taken in block    : : :        1.6500


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

 Acceptance ratio #1 <level 1>        (%)  =  51.6853
 Acceptance ratio #2 <level 1>        (%)  =  51.4975
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3140
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0858
 Diffusion constant #1           (Bohr^2)  = 3.1374E-02
 Diffusion constant #2           (Bohr^2)  = 1.8425E-02
 Correlation time                 (steps)  = 3.3255E+00 +- 6.8667E-02
 Efficiency                  (au^-2 s^-1)  = 9.6552E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.613269612160
  Standard error                        +/-           0.001362011046

  Kinetic energy KEI (used in Total) (au) =          23.910850198399
  Standard error                        +/-           0.098593828710

  Kinetic energy TI                  (au) =          24.220384052772
  Standard error                        +/-           0.054328147506

  Kinetic energy FISQ                (au) =          24.529917907145
  Standard error                        +/-           0.044277638078

  Potential energy                   (au) =         -48.524119810559
  Standard error                        +/-           0.098605646440

  e-e interaction                    (au) =           7.650970004269
  Standard error                        +/-           0.008903286832

  e-n interaction                    (au) =         -56.175089814827
  Standard error                        +/-           0.101578668156

  Variance of local energy           (au) =           0.187617926391
  Standard error                        +/-           0.001457586626

  Maximum distance from origin       (au) =           9.680627722328


 Time taken in block    : : :        1.6600


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

 Acceptance ratio #1 <level 1>        (%)  =  51.6273
 Acceptance ratio #2 <level 1>        (%)  =  51.4768
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.2468
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0278
 Diffusion constant #1           (Bohr^2)  = 3.1350E-02
 Diffusion constant #2           (Bohr^2)  = 1.8605E-02
 Correlation time                 (steps)  = 3.1171E+00 +- 6.2323E-02
 Efficiency                  (au^-2 s^-1)  = 1.0454E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.615904675259
  Standard error                        +/-           0.001383542246

  Kinetic energy KEI (used in Total) (au) =          24.858368281132
  Standard error                        +/-           0.115778751298

  Kinetic energy TI                  (au) =          24.799074793360
  Standard error                        +/-           0.110448070986

  Kinetic energy FISQ                (au) =          24.739781305588
  Standard error                        +/-           0.182683830019

  Potential energy                   (au) =         -49.474272956391
  Standard error                        +/-           0.115763160777

  e-e interaction                    (au) =           7.673161126575
  Standard error                        +/-           0.008991507842

  e-n interaction                    (au) =         -57.147434082966
  Standard error                        +/-           0.118254565526

  Variance of local energy           (au) =           0.190601015529
  Standard error                        +/-           0.002197202783

  Maximum distance from origin       (au) =           9.705650198595


 Time taken in block    : : :        1.6100


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

 Acceptance ratio #1 <level 1>        (%)  =  51.6353
 Acceptance ratio #2 <level 1>        (%)  =  51.5800
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.2728
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.1320
 Diffusion constant #1           (Bohr^2)  = 3.1287E-02
 Diffusion constant #2           (Bohr^2)  = 1.8481E-02
 Correlation time                 (steps)  = 3.0133E+00 +- 5.8439E-02
 Efficiency                  (au^-2 s^-1)  = 1.0503E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.618817983331
  Standard error                        +/-           0.001374072133

  Kinetic energy KEI (used in Total) (au) =          24.311161720273
  Standard error                        +/-           0.102021841976

  Kinetic energy TI                  (au) =          24.417286591189
  Standard error                        +/-           0.054742614363

  Kinetic energy FISQ                (au) =          24.523411462104
  Standard error                        +/-           0.041500058583

  Potential energy                   (au) =         -48.929979703604
  Standard error                        +/-           0.102063136334

  e-e interaction                    (au) =           7.646493557910
  Standard error                        +/-           0.008447577172

  e-n interaction                    (au) =         -56.576473261513
  Standard error                        +/-           0.104982396077

  Variance of local energy           (au) =           0.188070167740
  Standard error                        +/-           0.001874991804

  Maximum distance from origin       (au) =           9.005728509688


 Time taken in block    : : :        1.6800


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

 Acceptance ratio #1 <level 1>        (%)  =  51.6884
 Acceptance ratio #2 <level 1>        (%)  =  51.5407
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3658
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0968
 Diffusion constant #1           (Bohr^2)  = 3.1446E-02
 Diffusion constant #2           (Bohr^2)  = 1.8622E-02
 Correlation time                 (steps)  = 3.1120E+00 +- 6.2062E-02
 Efficiency                  (au^-2 s^-1)  = 1.0181E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.613116532364
  Standard error                        +/-           0.001378638009

  Kinetic energy KEI (used in Total) (au) =          24.695216199886
  Standard error                        +/-           0.098581883822

  Kinetic energy TI                  (au) =          24.669495831537
  Standard error                        +/-           0.077577472549

  Kinetic energy FISQ                (au) =          24.643775463188
  Standard error                        +/-           0.119961281652

  Potential energy                   (au) =         -49.308332732250
  Standard error                        +/-           0.098605187757

  e-e interaction                    (au) =           7.649986515061
  Standard error                        +/-           0.008602139060

  e-n interaction                    (au) =         -56.958319247310
  Standard error                        +/-           0.101505436515

  Variance of local energy           (au) =           0.193630075440
  Standard error                        +/-           0.002564707007

  Maximum distance from origin       (au) =          11.221308742116


 Time taken in block    : : :        1.6300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.6198
 Acceptance ratio #2 <level 1>        (%)  =  51.6437
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.2614
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.1992
 Diffusion constant #1           (Bohr^2)  = 3.1128E-02
 Diffusion constant #2           (Bohr^2)  = 1.8734E-02
 Correlation time                 (steps)  = 3.2023E+00 +- 6.4273E-02
 Efficiency                  (au^-2 s^-1)  = 9.7041E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.616241090662
  Standard error                        +/-           0.001383536059

  Kinetic energy KEI (used in Total) (au) =          25.304441856472
  Standard error                        +/-           0.134391636966

  Kinetic energy TI                  (au) =          24.926507638405
  Standard error                        +/-           0.070852627133

  Kinetic energy FISQ                (au) =          24.548573420338
  Standard error                        +/-           0.045216445245

  Potential energy                   (au) =         -49.920682947134
  Standard error                        +/-           0.134422362264

  e-e interaction                    (au) =           7.670441796749
  Standard error                        +/-           0.008876014764

  e-n interaction                    (au) =         -57.591124743883
  Standard error                        +/-           0.136844922186

  Variance of local energy           (au) =           0.188183904004
  Standard error                        +/-           0.001487172250

  Maximum distance from origin       (au) =          10.030165888093


 Time taken in block    : : :        1.7100

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.614935166005 +/- 0.000435952024      No correction
 -24.614935166005 +/- 0.000776314043      Correlation time method
 -24.614935166005 +/- 0.000771132749      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.190611611771 +- 0.000995403865

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


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

 =========================================
 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 51 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              : 12500
 Total number of configurations                        : 100000

 Stored VMC result suggests minimum energy of -26.357820288114610 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                51
 No. of configurations (C)      :            100000
 ---------------------------------------------------
 Configuration storage          :          1.43 MiB
 Vectors of size C              :          1.71 MiB
 Matrices of size P^2           :           126 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          3.27 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 J1  3.1150213E+00*     3.1640445E+00*     2.96524768E-03     1.76949286E-03
    -4.33540502E-04    -8.09718943E-04     1.31037704E-04     1.95283656E-04
    -4.97621990E-05     1.46633520E-03     3.12519186E-03    -1.52747399E-03
     3.14826802E-03    -7.43182320E-04    -5.49227484E-04     2.65388911E-04
 J2  3.0238746E+00*    -1.28570175E-02     1.25408062E-02    -1.52570967E-02
    -1.37208680E-03    -2.61661653E-05     2.96039256E-04     3.79128529E-04
 J3  3.0589900E+00*     2.14193484E-04    -7.94642100E-04     2.49244772E-06
     2.39845787E-05     1.57348062E-04    -6.27970963E-04    -5.41518248E-04
    -2.16233763E-04    -6.29685668E-04    -1.66274621E-04    -5.88945622E-05
    -1.53756614E-04    -3.50515622E-05     2.88843864E-04     4.59453700E-05
    -1.06360975E-04     1.23688617E-04     6.52315277E-04    -3.01706630E-05
    -1.44107800E-04    -2.65347543E-04     7.03330533E-05     2.58229028E-06
     1.33064535E-05    -3.08965466E-05     1.30121061E-05
    [*] : shallow parameters

                      Energy (a.u.) : -24.613807096424029
                       Error (a.u.) : 1.3787634887805187E-003
                    Variance (a.u.) : 0.19009887579942278

 Computing derivatives.
 Done. [total CPU time: 5s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 5s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 J1  3.11616901E+00     3.16478303E+00     2.97676609E-03     1.77963750E-03
    -4.26162010E-04    -8.05369943E-04     1.32836450E-04     1.95618651E-04
    -4.99876661E-05     1.47411121E-03     3.12100462E-03    -1.53252197E-03
     3.14422222E-03    -7.45507736E-04    -5.50211551E-04     2.65100478E-04
 J2  3.02380595E+00    -1.28693605E-02     1.25379747E-02    -1.52680507E-02
    -1.37678825E-03    -2.70983865E-05     2.95668942E-04     3.78493702E-04
 J3  3.05905738E+00     2.13961819E-04    -7.94823083E-04     2.49122919E-06
     2.39822023E-05     1.57310950E-04    -6.28391744E-04    -5.41417577E-04
    -2.16224596E-04    -6.28132121E-04    -1.66498705E-04    -5.89269171E-05
    -1.53808555E-04    -3.50566325E-05     2.88795927E-04     4.59227835E-05
    -1.06415655E-04     1.23598040E-04     6.52125775E-04    -3.01809487E-05
    -1.44026852E-04    -2.65281847E-04     7.03288157E-05     2.60412214E-06
     1.32959267E-05    -3.08986597E-05     1.30126423E-05

                      Energy (a.u.) : -24.613814324532402
                       Error (a.u.) : 1.3764082991479189E-003
                    Variance (a.u.) : 0.18944998059632667

 Writing parameters to correlation.out.6.

 Computing derivatives.
 Done. [total CPU time: 6s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 6s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 J1  3.11623501E+00     3.16482608E+00     2.97743452E-03     1.78019676E-03
    -4.25768584E-04    -8.05140706E-04     1.32930818E-04     1.95635917E-04
    -4.99998761E-05     1.47453158E-03     3.12092783E-03    -1.53269190E-03
     3.14405819E-03    -7.45609684E-04    -5.50256252E-04     2.65087244E-04
 J2  3.02380009E+00    -1.28699750E-02     1.25379851E-02    -1.52685596E-02
    -1.37701680E-03    -2.71454901E-05     2.95646696E-04     3.78456897E-04
 J3  3.05906097E+00     2.13948431E-04    -7.94834373E-04     2.48095078E-06
     2.39812242E-05     1.57305324E-04    -6.28419292E-04    -5.41411410E-04
    -2.16222980E-04    -6.28082569E-04    -1.66513010E-04    -5.89295941E-05
    -1.53812302E-04    -3.50576115E-05     2.88791796E-04     4.59213725E-05
    -1.06419009E-04     1.23592768E-04     6.52105431E-04    -3.01820105E-05
    -1.44023145E-04    -2.65280570E-04     7.03284202E-05     2.60487943E-06
     1.32952979E-05    -3.08988716E-05     1.30125918E-05

                      Energy (a.u.) : -24.613814132159007
                       Error (a.u.) : 1.3763088858834687E-003
                    Variance (a.u.) : 0.18942261493617951

 Writing parameters to correlation.out.6.

 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:   2.0413E-01 (optimized)
  DTVMC #2:   1.2085E-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>        (%)  =  51.4947
 Acceptance ratio #2 <level 1>        (%)  =  51.5495
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1372
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.1005
 Diffusion constant #1           (Bohr^2)  = 3.1699E-02
 Diffusion constant #2           (Bohr^2)  = 1.8958E-02
 Correlation time                 (steps)  = 3.1094E+00 +- 6.1727E-02
 Efficiency                  (au^-2 s^-1)  = 9.8223E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.613526112889
  Standard error                        +/-           0.001380135720

  Kinetic energy KEI (used in Total) (au) =          24.150668826294
  Standard error                        +/-           0.109916342789

  Kinetic energy TI                  (au) =          24.387414564007
  Standard error                        +/-           0.071329257468

  Kinetic energy FISQ                (au) =          24.624160301720
  Standard error                        +/-           0.091925417619

  Potential energy                   (au) =         -48.764194939183
  Standard error                        +/-           0.109937824737

  e-e interaction                    (au) =           7.621396710435
  Standard error                        +/-           0.008526806477

  e-n interaction                    (au) =         -56.385591649618
  Standard error                        +/-           0.112398419928

  Variance of local energy           (au) =           0.192602549295
  Standard error                        +/-           0.002551632444

  Maximum distance from origin       (au) =           9.823270296075


 Time taken in block    : : :        1.7000


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

 Acceptance ratio #1 <level 1>        (%)  =  51.5150
 Acceptance ratio #2 <level 1>        (%)  =  51.3402
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1589
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.8988
 Diffusion constant #1           (Bohr^2)  = 3.1654E-02
 Diffusion constant #2           (Bohr^2)  = 1.8802E-02
 Correlation time                 (steps)  = 3.0595E+00 +- 6.0620E-02
 Efficiency                  (au^-2 s^-1)  = 1.0091E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.611142333199
  Standard error                        +/-           0.001395197195

  Kinetic energy KEI (used in Total) (au) =          24.716157785238
  Standard error                        +/-           0.130811234209

  Kinetic energy TI                  (au) =          24.643682641941
  Standard error                        +/-           0.074290248977

  Kinetic energy FISQ                (au) =          24.571207498643
  Standard error                        +/-           0.068951308267

  Potential energy                   (au) =         -49.327300118437
  Standard error                        +/-           0.130833067401

  e-e interaction                    (au) =           7.659875374028
  Standard error                        +/-           0.009826907337

  e-n interaction                    (au) =         -56.987175492464
  Standard error                        +/-           0.132897671114

  Variance of local energy           (au) =           0.189412263689
  Standard error                        +/-           0.002355626197

  Maximum distance from origin       (au) =           9.987677559690


 Time taken in block    : : :        1.7100


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

 Acceptance ratio #1 <level 1>        (%)  =  51.5089
 Acceptance ratio #2 <level 1>        (%)  =  51.4672
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1278
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0268
 Diffusion constant #1           (Bohr^2)  = 3.1558E-02
 Diffusion constant #2           (Bohr^2)  = 1.8798E-02
 Correlation time                 (steps)  = 3.1849E+00 +- 6.3942E-02
 Efficiency                  (au^-2 s^-1)  = 9.5989E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.615583510348
  Standard error                        +/-           0.001394786631

  Kinetic energy KEI (used in Total) (au) =          24.517778440854
  Standard error                        +/-           0.110909382349

  Kinetic energy TI                  (au) =          24.658388148101
  Standard error                        +/-           0.133967915817

  Kinetic energy FISQ                (au) =          24.798997855347
  Standard error                        +/-           0.244583972627

  Potential energy                   (au) =         -49.133361951203
  Standard error                        +/-           0.110960158802

  e-e interaction                    (au) =           7.629716033872
  Standard error                        +/-           0.008613671528

  e-n interaction                    (au) =         -56.763077985075
  Standard error                        +/-           0.113492187285

  Variance of local energy           (au) =           0.192417077722
  Standard error                        +/-           0.003779143661

  Maximum distance from origin       (au) =           9.550141204390


 Time taken in block    : : :        1.7000


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

 Acceptance ratio #1 <level 1>        (%)  =  51.4898
 Acceptance ratio #2 <level 1>        (%)  =  51.4900
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1252
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0377
 Diffusion constant #1           (Bohr^2)  = 3.1708E-02
 Diffusion constant #2           (Bohr^2)  = 1.8863E-02
 Correlation time                 (steps)  = 3.1777E+00 +- 6.3338E-02
 Efficiency                  (au^-2 s^-1)  = 9.9452E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.616504074205
  Standard error                        +/-           0.001382298722

  Kinetic energy KEI (used in Total) (au) =          24.269462535977
  Standard error                        +/-           0.097314135658

  Kinetic energy TI                  (au) =          24.391315929275
  Standard error                        +/-           0.053852413226

  Kinetic energy FISQ                (au) =          24.513169322572
  Standard error                        +/-           0.045772486344

  Potential energy                   (au) =         -48.885966610182
  Standard error                        +/-           0.097365621786

  e-e interaction                    (au) =           7.648919097684
  Standard error                        +/-           0.010469879568

  e-n interaction                    (au) =         -56.534885707866
  Standard error                        +/-           0.100171861255

  Variance of local energy           (au) =           0.189482255275
  Standard error                        +/-           0.002278651817

  Maximum distance from origin       (au) =           9.531009252178


 Time taken in block    : : :        1.6700


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

 Acceptance ratio #1 <level 1>        (%)  =  51.5267
 Acceptance ratio #2 <level 1>        (%)  =  51.4337
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.1701
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.9722
 Diffusion constant #1           (Bohr^2)  = 3.1500E-02
 Diffusion constant #2           (Bohr^2)  = 1.9068E-02
 Correlation time                 (steps)  = 3.2555E+00 +- 6.5748E-02
 Efficiency                  (au^-2 s^-1)  = 9.2985E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.616893231881
  Standard error                        +/-           0.001372291336

  Kinetic energy KEI (used in Total) (au) =          24.840138258750
  Standard error                        +/-           0.100666642710

  Kinetic energy TI                  (au) =          24.677322575289
  Standard error                        +/-           0.053960669242

  Kinetic energy FISQ                (au) =          24.514506891828
  Standard error                        +/-           0.041234764425

  Potential energy                   (au) =         -49.457031490631
  Standard error                        +/-           0.100690164751

  e-e interaction                    (au) =           7.624010564795
  Standard error                        +/-           0.008970441381

  e-n interaction                    (au) =         -57.081042055426
  Standard error                        +/-           0.103662206504

  Variance of local energy           (au) =           0.190947554792
  Standard error                        +/-           0.001880837766

  Maximum distance from origin       (au) =          10.412772940610


 Time taken in block    : : :        1.7300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.4349
 Acceptance ratio #2 <level 1>        (%)  =  51.4750
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.0710
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0200
 Diffusion constant #1           (Bohr^2)  = 3.1873E-02
 Diffusion constant #2           (Bohr^2)  = 1.8904E-02
 Correlation time                 (steps)  = 2.8715E+00 +- 5.5228E-02
 Efficiency                  (au^-2 s^-1)  = 1.0758E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.616017395679
  Standard error                        +/-           0.001409010977

  Kinetic energy KEI (used in Total) (au) =          24.721965604437
  Standard error                        +/-           0.097721420855

  Kinetic energy TI                  (au) =          24.648584720247
  Standard error                        +/-           0.055594593115

  Kinetic energy FISQ                (au) =          24.575203836058
  Standard error                        +/-           0.053974732228

  Potential energy                   (au) =         -49.337983000116
  Standard error                        +/-           0.097745362304

  e-e interaction                    (au) =           7.635428434860
  Standard error                        +/-           0.008708574870

  e-n interaction                    (au) =         -56.973411434976
  Standard error                        +/-           0.100216207314

  Variance of local energy           (au) =           0.192695744047
  Standard error                        +/-           0.004514748967

  Maximum distance from origin       (au) =          10.246919565171


 Time taken in block    : : :        1.6800


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

 Acceptance ratio #1 <level 1>        (%)  =  51.4513
 Acceptance ratio #2 <level 1>        (%)  =  51.4580
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.0890
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0127
 Diffusion constant #1           (Bohr^2)  = 3.1435E-02
 Diffusion constant #2           (Bohr^2)  = 1.8834E-02
 Correlation time                 (steps)  = 3.2214E+00 +- 6.5751E-02
 Efficiency                  (au^-2 s^-1)  = 9.7177E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.617315709039
  Standard error                        +/-           0.001387315404

  Kinetic energy KEI (used in Total) (au) =          24.659140815230
  Standard error                        +/-           0.097379571860

  Kinetic energy TI                  (au) =          24.697579581866
  Standard error                        +/-           0.073635772256

  Kinetic energy FISQ                (au) =          24.736018348502
  Standard error                        +/-           0.110318669399

  Potential energy                   (au) =         -49.276456524269
  Standard error                        +/-           0.097406688822

  e-e interaction                    (au) =           7.663059108125
  Standard error                        +/-           0.008552224104

  e-n interaction                    (au) =         -56.939515632394
  Standard error                        +/-           0.100186222568

  Variance of local energy           (au) =           0.189021665782
  Standard error                        +/-           0.001482893681

  Maximum distance from origin       (au) =           9.737319814050


 Time taken in block    : : :        1.6900


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

 Acceptance ratio #1 <level 1>        (%)  =  51.4457
 Acceptance ratio #2 <level 1>        (%)  =  51.4850
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.0907
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.9975
 Diffusion constant #1           (Bohr^2)  = 3.1377E-02
 Diffusion constant #2           (Bohr^2)  = 1.8898E-02
 Correlation time                 (steps)  = 3.2424E+00 +- 6.6098E-02
 Efficiency                  (au^-2 s^-1)  = 9.7049E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.618120729946
  Standard error                        +/-           0.001359283831

  Kinetic energy KEI (used in Total) (au) =          24.030238855449
  Standard error                        +/-           0.094282591395

  Kinetic energy TI                  (au) =          24.265443173023
  Standard error                        +/-           0.053854153678

  Kinetic energy FISQ                (au) =          24.500647490598
  Standard error                        +/-           0.053103608993

  Potential energy                   (au) =         -48.648359585395
  Standard error                        +/-           0.094329893873

  e-e interaction                    (au) =           7.662740549535
  Standard error                        +/-           0.009599608493

  e-n interaction                    (au) =         -56.311100134930
  Standard error                        +/-           0.097892773151

  Variance of local energy           (au) =           0.186933777795
  Standard error                        +/-           0.001480972177

  Maximum distance from origin       (au) =           9.980087920012


 Time taken in block    : : :        1.7000


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

 Acceptance ratio #1 <level 1>        (%)  =  51.4649
 Acceptance ratio #2 <level 1>        (%)  =  51.3753
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.0892
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.9395
 Diffusion constant #1           (Bohr^2)  = 3.1695E-02
 Diffusion constant #2           (Bohr^2)  = 1.8910E-02
 Correlation time                 (steps)  = 3.3766E+00 +- 7.0034E-02
 Efficiency                  (au^-2 s^-1)  = 9.2483E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.615366630074
  Standard error                        +/-           0.001392392758

  Kinetic energy KEI (used in Total) (au) =          25.279475134930
  Standard error                        +/-           0.167349291176

  Kinetic energy TI                  (au) =          24.888548294157
  Standard error                        +/-           0.085282477298

  Kinetic energy FISQ                (au) =          24.497621453383
  Standard error                        +/-           0.034867074995

  Potential energy                   (au) =         -49.894841765004
  Standard error                        +/-           0.167328619888

  e-e interaction                    (au) =           7.681168148773
  Standard error                        +/-           0.008849375361

  e-n interaction                    (au) =         -57.576009913777
  Standard error                        +/-           0.170285284995

  Variance of local energy           (au) =           0.191755522201
  Standard error                        +/-           0.002278390517

  Maximum distance from origin       (au) =          11.557134931294


 Time taken in block    : : :        1.6700


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

 Acceptance ratio #1 <level 1>        (%)  =  51.4440
 Acceptance ratio #2 <level 1>        (%)  =  51.3213
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.0943
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.8867
 Diffusion constant #1           (Bohr^2)  = 3.1799E-02
 Diffusion constant #2           (Bohr^2)  = 1.8953E-02
 Correlation time                 (steps)  = 3.1404E+00 +- 6.3223E-02
 Efficiency                  (au^-2 s^-1)  = 9.9534E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.613116597016
  Standard error                        +/-           0.001391599961

  Kinetic energy KEI (used in Total) (au) =          24.189946779750
  Standard error                        +/-           0.090116290872

  Kinetic energy TI                  (au) =          24.355772090919
  Standard error                        +/-           0.049387335747

  Kinetic energy FISQ                (au) =          24.521597402088
  Standard error                        +/-           0.041722679316

  Potential energy                   (au) =         -48.803063376766
  Standard error                        +/-           0.090130671994

  e-e interaction                    (au) =           7.685979734676
  Standard error                        +/-           0.008729471005

  e-n interaction                    (au) =         -56.489043111442
  Standard error                        +/-           0.093193980202

  Variance of local energy           (au) =           0.189300495394
  Standard error                        +/-           0.001680706672

  Maximum distance from origin       (au) =           9.732378677333


 Time taken in block    : : :        1.6900

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.615358632428 +/- 0.000438450386      No correction
 -24.615358632428 +/- 0.000779888672      Correlation time method
 -24.615358632427 +/- 0.000822712900      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.190456890599 +- 0.000607695541

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


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

 =========================================
 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 51 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              : 12500
 Total number of configurations                        : 100000

 Stored VMC result suggests minimum energy of -26.342204341357043 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                51
 No. of configurations (C)      :            100000
 ---------------------------------------------------
 Configuration storage          :          1.43 MiB
 Vectors of size C              :          1.71 MiB
 Matrices of size P^2           :           126 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          3.27 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 J1  3.1162350E+00*     3.1648261E+00*     2.97743452E-03     1.78019676E-03
    -4.25768584E-04    -8.05140706E-04     1.32930818E-04     1.95635917E-04
    -4.99998761E-05     1.47453158E-03     3.12092783E-03    -1.53269190E-03
     3.14405819E-03    -7.45609684E-04    -5.50256252E-04     2.65087244E-04
 J2  3.0238001E+00*    -1.28699750E-02     1.25379851E-02    -1.52685596E-02
    -1.37701680E-03    -2.71454901E-05     2.95646696E-04     3.78456897E-04
 J3  3.0590610E+00*     2.13948431E-04    -7.94834373E-04     2.48095078E-06
     2.39812242E-05     1.57305324E-04    -6.28419292E-04    -5.41411410E-04
    -2.16222980E-04    -6.28082569E-04    -1.66513010E-04    -5.89295941E-05
    -1.53812302E-04    -3.50576115E-05     2.88791796E-04     4.59213725E-05
    -1.06419009E-04     1.23592768E-04     6.52105431E-04    -3.01820105E-05
    -1.44023145E-04    -2.65280570E-04     7.03284202E-05     2.60487943E-06
     1.32952979E-05    -3.08988716E-05     1.30125918E-05
    [*] : shallow parameters

                      Energy (a.u.) : -24.616164424094389
                       Error (a.u.) : 1.3645543677296430E-003
                    Variance (a.u.) : 0.18620086224900456

 Computing derivatives.
 Done. [total CPU time: 6s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 5s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 J1  3.12322879E+00     3.17335344E+00     3.06539447E-03     1.76517438E-03
    -4.36775942E-04    -8.04048683E-04     1.35965833E-04     1.95915091E-04
    -5.18082235E-05     1.50918213E-03     3.10049665E-03    -1.54160441E-03
     3.13806561E-03    -7.48938118E-04    -5.50853322E-04     2.65886426E-04
 J2  3.02573425E+00    -1.30967421E-02     1.24145637E-02    -1.54619926E-02
    -1.45432275E-03    -3.87036749E-05     2.95325568E-04     3.74061964E-04
 J3  3.06162781E+00     2.12243977E-04    -7.95937213E-04     3.59435270E-06
     2.46729703E-05     1.57199707E-04    -6.33051666E-04    -5.40904773E-04
    -2.16911563E-04    -6.20469917E-04    -1.68727168E-04    -5.87695544E-05
    -1.54134996E-04    -3.54217071E-05     2.88196548E-04     4.56216355E-05
    -1.07106727E-04     1.22425951E-04     6.48235280E-04    -3.01109111E-05
    -1.43339192E-04    -2.64209262E-04     7.02720297E-05     2.92859401E-06
     1.31383611E-05    -3.09191237E-05     1.30031014E-05

                      Energy (a.u.) : -24.616257653520069
                       Error (a.u.) : 1.3636976927124942E-003
                    Variance (a.u.) : 0.18596713971093806

 Writing parameters to correlation.out.7.

 Computing derivatives.
 Done. [total CPU time: 6s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 5s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 J1  3.14011191E+00     3.18993376E+00     3.29499792E-03     1.61505394E-03
    -4.94781564E-04    -7.95569146E-04     1.52532727E-04     2.01713742E-04
    -5.39259468E-05     1.59029107E-03     3.10258437E-03    -1.54947904E-03
     3.12666361E-03    -7.57476232E-04    -5.54857712E-04     2.64803715E-04
 J2  3.02843879E+00    -1.34808086E-02     1.21352666E-02    -1.58809975E-02
    -1.61302240E-03    -5.30124962E-05     3.01957106E-04     3.68510197E-04
 J3  3.06535221E+00     2.08036145E-04    -7.97737542E-04     4.32042578E-06
     2.65742786E-05     1.57579998E-04    -6.39916167E-04    -5.40224463E-04
    -2.18888265E-04    -6.06907903E-04    -1.72460912E-04    -5.78732635E-05
    -1.54303946E-04    -3.59780602E-05     2.87839276E-04     4.50790629E-05
    -1.08200061E-04     1.20404210E-04     6.42878822E-04    -2.96672761E-05
    -1.41677940E-04    -2.59975733E-04     7.02356646E-05     3.94897166E-06
     1.28558191E-05    -3.08654157E-05     1.30535299E-05

                      Energy (a.u.) : -24.616402786505407
                       Error (a.u.) : 1.3639454193268737E-003
                    Variance (a.u.) : 0.18603471069027613

 Writing parameters to correlation.out.7.

 Computing derivatives.
 Done. [total CPU time: 6s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 5s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 J1  3.13922329E+00     3.18985447E+00     3.28539718E-03     1.61411855E-03
    -4.90971563E-04    -7.92482943E-04     1.53931672E-04     2.02095650E-04
    -5.39301671E-05     1.58307286E-03     3.10268797E-03    -1.54767340E-03
     3.12801461E-03    -7.56810168E-04    -5.54581628E-04     2.64914953E-04
 J2  3.02865420E+00    -1.35012353E-02     1.21380932E-02    -1.58766059E-02
    -1.60863359E-03    -5.03842665E-05     3.02954242E-04     3.68631583E-04
 J3  3.06589961E+00     2.08173761E-04    -7.97717512E-04     4.09153156E-06
     2.65775880E-05     1.57382916E-04    -6.40448354E-04    -5.40246902E-04
    -2.18962539E-04    -6.09154643E-04    -1.72549420E-04    -5.78979514E-05
    -1.54346289E-04    -3.60785686E-05     2.87676424E-04     4.50559751E-05
    -1.08269408E-04     1.20304452E-04     6.42273858E-04    -2.96832183E-05
    -1.41757191E-04    -2.60069950E-04     7.02205810E-05     3.90418907E-06
     1.28464839E-05    -3.08822598E-05     1.30338185E-05

                      Energy (a.u.) : -24.616426691484833
                       Error (a.u.) : 1.3646694376246982E-003
                    Variance (a.u.) : 0.18623226739869098

 Writing parameters to correlation.out.7.

 Computing derivatives.
 Done. [total CPU time: 6s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 5s]

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 J1  3.14448136E+00     3.19743021E+00     3.35735388E-03     1.58159798E-03
    -4.92771524E-04    -7.83487470E-04     1.58673905E-04     2.01469216E-04
    -5.67962246E-05     1.60469815E-03     3.11226884E-03    -1.54710982E-03
     3.12420730E-03    -7.60327510E-04    -5.56346886E-04     2.64406192E-04
 J2  3.03080568E+00    -1.37210608E-02     1.20599844E-02    -1.60440733E-02
    -1.67510985E-03    -5.65764139E-05     3.05236333E-04     3.65303325E-04
 J3  3.06869827E+00     2.06598298E-04    -7.98667661E-04     4.28478246E-06
     2.74414543E-05     1.57663394E-04    -6.43283769E-04    -5.39850358E-04
    -2.19236904E-04    -6.07482083E-04    -1.74439868E-04    -5.75246541E-05
    -1.54432224E-04    -3.61006927E-05     2.87601513E-04     4.48541726E-05
    -1.08762841E-04     1.19373177E-04     6.40002941E-04    -2.94621732E-05
    -1.40608704E-04    -2.57495633E-04     7.02505576E-05     4.44471655E-06
     1.27417258E-05    -3.08479927E-05     1.30638509E-05

                      Energy (a.u.) : -24.616467571501797
                       Error (a.u.) : 1.3681748155915036E-003
                    Variance (a.u.) : 0.18719023260188450

 Writing parameters to correlation.out.7.

 Computing derivatives.
 Done. [total CPU time: 6s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 5s]

 Optimization monitor :
 ----------------------
 After iteration : 5
 Parameters:
 J1  3.14444804E+00     3.19745093E+00     3.35695185E-03     1.58173763E-03
    -4.92272046E-04    -7.83092960E-04     1.58870220E-04     2.01536994E-04
    -5.67843617E-05     1.60438829E-03     3.11239192E-03    -1.54687333E-03
     3.12437252E-03    -7.60246822E-04    -5.56313995E-04     2.64418709E-04
 J2  3.03081140E+00    -1.37227125E-02     1.20605645E-02    -1.60435758E-02
    -1.67463227E-03    -5.62796083E-05     3.05348180E-04     3.65310422E-04
 J3  3.06873929E+00     2.06601650E-04    -7.98674368E-04     4.23856499E-06
     2.74373238E-05     1.57636090E-04    -6.43350454E-04    -5.39847342E-04
    -2.19246089E-04    -6.07593999E-04    -1.74454965E-04    -5.75316618E-05
    -1.54439837E-04    -3.61136569E-05     2.87580897E-04     4.48504685E-05
    -1.08771550E-04     1.19360855E-04     6.39951562E-04    -2.94653456E-05
    -1.40618557E-04    -2.57506388E-04     7.02481523E-05     4.43933155E-06
     1.27402169E-05    -3.08500181E-05     1.30615582E-05

                      Energy (a.u.) : -24.616468464227808
                       Error (a.u.) : 1.3682229099229862E-003
                    Variance (a.u.) : 0.18720339312381237

 Writing parameters to correlation.out.7.

 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:   2.0000E-01 (optimized)
  DTVMC #2:   1.2008E-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>        (%)  =  51.8702
 Acceptance ratio #2 <level 1>        (%)  =  51.5287
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.4601
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0532
 Diffusion constant #1           (Bohr^2)  = 3.1436E-02
 Diffusion constant #2           (Bohr^2)  = 1.8631E-02
 Correlation time                 (steps)  = 3.1892E+00 +- 6.4104E-02
 Efficiency                  (au^-2 s^-1)  = 9.5677E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.615348505464
  Standard error                        +/-           0.001391146266

  Kinetic energy KEI (used in Total) (au) =          24.561579879685
  Standard error                        +/-           0.108017016853

  Kinetic energy TI                  (au) =          24.552805811013
  Standard error                        +/-           0.058778984714

  Kinetic energy FISQ                (au) =          24.544031742341
  Standard error                        +/-           0.047233174729

  Potential energy                   (au) =         -49.176928385149
  Standard error                        +/-           0.107992497354

  e-e interaction                    (au) =           7.588505454124
  Standard error                        +/-           0.008230763641

  e-n interaction                    (au) =         -56.765433839274
  Standard error                        +/-           0.110843167355

  Variance of local energy           (au) =           0.192775189779
  Standard error                        +/-           0.002936191514

  Maximum distance from origin       (au) =           9.565195275096


 Time taken in block    : : :        1.7000


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

 Acceptance ratio #1 <level 1>        (%)  =  51.8299
 Acceptance ratio #2 <level 1>        (%)  =  51.5535
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.4211
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0692
 Diffusion constant #1           (Bohr^2)  = 3.1272E-02
 Diffusion constant #2           (Bohr^2)  = 1.8785E-02
 Correlation time                 (steps)  = 3.1328E+00 +- 6.2863E-02
 Efficiency                  (au^-2 s^-1)  = 9.9141E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.613327470541
  Standard error                        +/-           0.001378890467

  Kinetic energy KEI (used in Total) (au) =          23.841293292092
  Standard error                        +/-           0.100560523783

  Kinetic energy TI                  (au) =          24.202568991745
  Standard error                        +/-           0.059654335170

  Kinetic energy FISQ                (au) =          24.563844691398
  Standard error                        +/-           0.065324038144

  Potential energy                   (au) =         -48.454620762634
  Standard error                        +/-           0.100578447764

  e-e interaction                    (au) =           7.610332293003
  Standard error                        +/-           0.008679391380

  e-n interaction                    (au) =         -56.064953055637
  Standard error                        +/-           0.103343367022

  Variance of local energy           (au) =           0.188286810032
  Standard error                        +/-           0.001813150995

  Maximum distance from origin       (au) =          10.210616583968


 Time taken in block    : : :        1.7100


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

 Acceptance ratio #1 <level 1>        (%)  =  51.8084
 Acceptance ratio #2 <level 1>        (%)  =  51.4463
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.4097
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.9855
 Diffusion constant #1           (Bohr^2)  = 3.1271E-02
 Diffusion constant #2           (Bohr^2)  = 1.8766E-02
 Correlation time                 (steps)  = 2.9452E+00 +- 5.6994E-02
 Efficiency                  (au^-2 s^-1)  = 1.0339E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.619183071465
  Standard error                        +/-           0.001387059618

  Kinetic energy KEI (used in Total) (au) =          24.662404605345
  Standard error                        +/-           0.101283805040

  Kinetic energy TI                  (au) =          24.581578420695
  Standard error                        +/-           0.054963616284

  Kinetic energy FISQ                (au) =          24.500752236045
  Standard error                        +/-           0.042649713719

  Potential energy                   (au) =         -49.281587676810
  Standard error                        +/-           0.101279867094

  e-e interaction                    (au) =           7.625119316451
  Standard error                        +/-           0.008640967564

  e-n interaction                    (au) =         -56.906706993261
  Standard error                        +/-           0.104183918952

  Variance of local energy           (au) =           0.193170656450
  Standard error                        +/-           0.002807770501

  Maximum distance from origin       (au) =          10.005849931486


 Time taken in block    : : :        1.7000


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

 Acceptance ratio #1 <level 1>        (%)  =  51.7427
 Acceptance ratio #2 <level 1>        (%)  =  51.4752
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3397
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.9945
 Diffusion constant #1           (Bohr^2)  = 3.1162E-02
 Diffusion constant #2           (Bohr^2)  = 1.8739E-02
 Correlation time                 (steps)  = 3.1681E+00 +- 6.3215E-02
 Efficiency                  (au^-2 s^-1)  = 9.2172E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.608659215655
  Standard error                        +/-           0.001360146389

  Kinetic energy KEI (used in Total) (au) =          25.098848565484
  Standard error                        +/-           0.097285534332

  Kinetic energy TI                  (au) =          24.819312360252
  Standard error                        +/-           0.066843254977

  Kinetic energy FISQ                (au) =          24.539776155020
  Standard error                        +/-           0.092478893310

  Potential energy                   (au) =         -49.707507781139
  Standard error                        +/-           0.097242210085

  e-e interaction                    (au) =           7.591213050291
  Standard error                        +/-           0.008245601349

  e-n interaction                    (au) =         -57.298720831430
  Standard error                        +/-           0.100024797125

  Variance of local energy           (au) =           0.191309679464
  Standard error                        +/-           0.001532587775

  Maximum distance from origin       (au) =          12.364152667721


 Time taken in block    : : :        1.7900


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

 Acceptance ratio #1 <level 1>        (%)  =  51.6716
 Acceptance ratio #2 <level 1>        (%)  =  51.5815
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.2921
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0748
 Diffusion constant #1           (Bohr^2)  = 3.1165E-02
 Diffusion constant #2           (Bohr^2)  = 1.9042E-02
 Correlation time                 (steps)  = 3.1685E+00 +- 6.3973E-02
 Efficiency                  (au^-2 s^-1)  = 9.2560E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.611751182250
  Standard error                        +/-           0.001399973539

  Kinetic energy KEI (used in Total) (au) =          25.226526243068
  Standard error                        +/-           0.111484758479

  Kinetic energy TI                  (au) =          24.866004813313
  Standard error                        +/-           0.057962956139

  Kinetic energy FISQ                (au) =          24.505483383559
  Standard error                        +/-           0.031700421824

  Potential energy                   (au) =         -49.838277425318
  Standard error                        +/-           0.111512528357

  e-e interaction                    (au) =           7.670724447471
  Standard error                        +/-           0.008535970417

  e-n interaction                    (au) =         -57.509001872789
  Standard error                        +/-           0.113992918227

  Variance of local energy           (au) =           0.195965557326
  Standard error                        +/-           0.004052915760

  Maximum distance from origin       (au) =           9.530779198550


 Time taken in block    : : :        1.7400


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

 Acceptance ratio #1 <level 1>        (%)  =  51.7841
 Acceptance ratio #2 <level 1>        (%)  =  51.6537
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3721
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.1880
 Diffusion constant #1           (Bohr^2)  = 3.1586E-02
 Diffusion constant #2           (Bohr^2)  = 1.8950E-02
 Correlation time                 (steps)  = 3.0405E+00 +- 6.0318E-02
 Efficiency                  (au^-2 s^-1)  = 1.0167E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.613271694134
  Standard error                        +/-           0.001390169606

  Kinetic energy KEI (used in Total) (au) =          24.703780776458
  Standard error                        +/-           0.109505752588

  Kinetic energy TI                  (au) =          24.607958813542
  Standard error                        +/-           0.060113615739

  Kinetic energy FISQ                (au) =          24.512136850625
  Standard error                        +/-           0.050784328530

  Potential energy                   (au) =         -49.317052470592
  Standard error                        +/-           0.109476848096

  e-e interaction                    (au) =           7.614385630937
  Standard error                        +/-           0.008553875656

  e-n interaction                    (au) =         -56.931438101529
  Standard error                        +/-           0.111947382413

  Variance of local energy           (au) =           0.191421939583
  Standard error                        +/-           0.001959891982

  Maximum distance from origin       (au) =          12.506737304559


 Time taken in block    : : :        1.6900


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

 Acceptance ratio #1 <level 1>        (%)  =  51.8648
 Acceptance ratio #2 <level 1>        (%)  =  51.5877
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.4650
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0872
 Diffusion constant #1           (Bohr^2)  = 3.1360E-02
 Diffusion constant #2           (Bohr^2)  = 1.8894E-02
 Correlation time                 (steps)  = 3.1231E+00 +- 6.1633E-02
 Efficiency                  (au^-2 s^-1)  = 9.0901E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.620336326327
  Standard error                        +/-           0.001370551641

  Kinetic energy KEI (used in Total) (au) =          24.090613046115
  Standard error                        +/-           0.089465470387

  Kinetic energy TI                  (au) =          24.311387809911
  Standard error                        +/-           0.059299636682

  Kinetic energy FISQ                (au) =          24.532162573707
  Standard error                        +/-           0.078779270699

  Potential energy                   (au) =         -48.710949372442
  Standard error                        +/-           0.089490311521

  e-e interaction                    (au) =           7.595269262689
  Standard error                        +/-           0.009003624988

  e-n interaction                    (au) =         -56.306218635131
  Standard error                        +/-           0.092510713806

  Variance of local energy           (au) =           0.188365965830
  Standard error                        +/-           0.002369901391

  Maximum distance from origin       (au) =           9.775380059607


 Time taken in block    : : :        1.8700


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

 Acceptance ratio #1 <level 1>        (%)  =  51.7588
 Acceptance ratio #2 <level 1>        (%)  =  51.4413
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3740
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.9912
 Diffusion constant #1           (Bohr^2)  = 3.1295E-02
 Diffusion constant #2           (Bohr^2)  = 1.8782E-02
 Correlation time                 (steps)  = 3.0974E+00 +- 6.0911E-02
 Efficiency                  (au^-2 s^-1)  = 9.6233E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.614564736734
  Standard error                        +/-           0.001396774536

  Kinetic energy KEI (used in Total) (au) =          24.836928040384
  Standard error                        +/-           0.102050016928

  Kinetic energy TI                  (au) =          24.670921772614
  Standard error                        +/-           0.054598991523

  Kinetic energy FISQ                (au) =          24.504915504843
  Standard error                        +/-           0.039336937744

  Potential energy                   (au) =         -49.451492777118
  Standard error                        +/-           0.102062602274

  e-e interaction                    (au) =           7.650394687858
  Standard error                        +/-           0.008443451839

  e-n interaction                    (au) =         -57.101887464976
  Standard error                        +/-           0.104940711099

  Variance of local energy           (au) =           0.190618434381
  Standard error                        +/-           0.001564997330

  Maximum distance from origin       (au) =          11.018298524295


 Time taken in block    : : :        1.7600


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

 Acceptance ratio #1 <level 1>        (%)  =  51.7438
 Acceptance ratio #2 <level 1>        (%)  =  51.5813
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3549
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0785
 Diffusion constant #1           (Bohr^2)  = 3.1332E-02
 Diffusion constant #2           (Bohr^2)  = 1.8603E-02
 Correlation time                 (steps)  = 3.0996E+00 +- 6.1706E-02
 Efficiency                  (au^-2 s^-1)  = 9.7053E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.617706326853
  Standard error                        +/-           0.001383197199

  Kinetic energy KEI (used in Total) (au) =          24.852701558155
  Standard error                        +/-           0.105476045079

  Kinetic energy TI                  (au) =          24.728393716981
  Standard error                        +/-           0.077603045169

  Kinetic energy FISQ                (au) =          24.604085875807
  Standard error                        +/-           0.114390831662

  Potential energy                   (au) =         -49.470407885008
  Standard error                        +/-           0.105507722244

  e-e interaction                    (au) =           7.623130153250
  Standard error                        +/-           0.010331714948

  e-n interaction                    (au) =         -57.093538038257
  Standard error                        +/-           0.108423534704

  Variance of local energy           (au) =           0.189956312689
  Standard error                        +/-           0.002004603968

  Maximum distance from origin       (au) =          10.346241640586


 Time taken in block    : : :        1.7500


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

 Acceptance ratio #1 <level 1>        (%)  =  51.6959
 Acceptance ratio #2 <level 1>        (%)  =  51.5267
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3261
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0622
 Diffusion constant #1           (Bohr^2)  = 3.1105E-02
 Diffusion constant #2           (Bohr^2)  = 1.8895E-02
 Correlation time                 (steps)  = 3.0154E+00 +- 5.9226E-02
 Efficiency                  (au^-2 s^-1)  = 9.5021E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.613104848683
  Standard error                        +/-           0.001400159687

  Kinetic energy KEI (used in Total) (au) =          24.308677059982
  Standard error                        +/-           0.100849742623

  Kinetic energy TI                  (au) =          24.420987331099
  Standard error                        +/-           0.060462458480

  Kinetic energy FISQ                (au) =          24.533297602215
  Standard error                        +/-           0.067175723760

  Potential energy                   (au) =         -48.921781908665
  Standard error                        +/-           0.100889170418

  e-e interaction                    (au) =           7.614330197073
  Standard error                        +/-           0.008705511890

  e-n interaction                    (au) =         -56.536112105737
  Standard error                        +/-           0.103867308085

  Variance of local energy           (au) =           0.198297726422
  Standard error                        +/-           0.008986796921

  Maximum distance from origin       (au) =          10.418479348289


 Time taken in block    : : :        1.7600

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.614725337811 +/- 0.000438258902      No correction
 -24.614725337811 +/- 0.000771383579      Correlation time method
 -24.614725337811 +/- 0.000813833982      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.192016827196 +- 0.001006896160

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


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

 =========================================
 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 51 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              : 12500
 Total number of configurations                        : 100000

 Stored VMC result suggests minimum energy of -26.373340533153669 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                51
 No. of configurations (C)      :            100000
 ---------------------------------------------------
 Configuration storage          :          1.43 MiB
 Vectors of size C              :          1.71 MiB
 Matrices of size P^2           :           126 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          3.27 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 J1  3.1444480E+00*     3.1974509E+00*     3.35695185E-03     1.58173763E-03
    -4.92272046E-04    -7.83092960E-04     1.58870220E-04     2.01536994E-04
    -5.67843617E-05     1.60438829E-03     3.11239192E-03    -1.54687333E-03
     3.12437252E-03    -7.60246822E-04    -5.56313995E-04     2.64418709E-04
 J2  3.0308114E+00*    -1.37227125E-02     1.20605645E-02    -1.60435758E-02
    -1.67463227E-03    -5.62796083E-05     3.05348180E-04     3.65310422E-04
 J3  3.0687393E+00*     2.06601650E-04    -7.98674368E-04     4.23856499E-06
     2.74373238E-05     1.57636090E-04    -6.43350454E-04    -5.39847342E-04
    -2.19246089E-04    -6.07593999E-04    -1.74454965E-04    -5.75316618E-05
    -1.54439837E-04    -3.61136569E-05     2.87580897E-04     4.48504685E-05
    -1.08771550E-04     1.19360855E-04     6.39951562E-04    -2.94653456E-05
    -1.40618557E-04    -2.57506388E-04     7.02481523E-05     4.43933155E-06
     1.27402169E-05    -3.08500181E-05     1.30615582E-05
    [*] : shallow parameters

                      Energy (a.u.) : -24.615181583360947
                       Error (a.u.) : 1.3899466924886569E-003
                    Variance (a.u.) : 0.19319518079601566

 Computing derivatives.
 Done. [total CPU time: 6s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 5s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 J1  3.14444790E+00     3.19745090E+00     3.35695039E-03     1.58173705E-03
    -4.92271779E-04    -7.83092574E-04     1.58870469E-04     2.01537113E-04
    -5.67843159E-05     1.60438734E-03     3.11239115E-03    -1.54687345E-03
     3.12437262E-03    -7.60246711E-04    -5.56313925E-04     2.64418746E-04
 J2  3.03081143E+00    -1.37227148E-02     1.20605631E-02    -1.60435756E-02
    -1.67463156E-03    -5.62790705E-05     3.05348454E-04     3.65310531E-04
 J3  3.06873935E+00     2.06601673E-04    -7.98674349E-04     4.23866129E-06
     2.74373274E-05     1.57636105E-04    -6.43350472E-04    -5.39847352E-04
    -2.19246137E-04    -6.07594134E-04    -1.74454957E-04    -5.75316604E-05
    -1.54439835E-04    -3.61136715E-05     2.87580891E-04     4.48504653E-05
    -1.08771555E-04     1.19360846E-04     6.39951553E-04    -2.94653448E-05
    -1.40618575E-04    -2.57506387E-04     7.02481503E-05     4.43932805E-06
     1.27402154E-05    -3.08500199E-05     1.30615555E-05

                      Energy (a.u.) : -24.615181597615148
                       Error (a.u.) : 1.3899469316559724E-003
                    Variance (a.u.) : 0.19319524728198523

 Writing parameters to correlation.out.8.

 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:   2.0064E-01 (optimized)
  DTVMC #2:   1.1817E-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: good.
 End of report.

 Starting VMC.

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

 Acceptance ratio #1 <level 1>        (%)  =  51.8491
 Acceptance ratio #2 <level 1>        (%)  =  51.6977
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.4691
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2233
 Diffusion constant #1           (Bohr^2)  = 3.1555E-02
 Diffusion constant #2           (Bohr^2)  = 1.8224E-02
 Correlation time                 (steps)  = 3.0985E+00 +- 6.1283E-02
 Efficiency                  (au^-2 s^-1)  = 9.7280E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.615785970306
  Standard error                        +/-           0.001404592467

  Kinetic energy KEI (used in Total) (au) =          24.098386223424
  Standard error                        +/-           0.096315952118

  Kinetic energy TI                  (au) =          24.391061771250
  Standard error                        +/-           0.059911949310

  Kinetic energy FISQ                (au) =          24.683737319076
  Standard error                        +/-           0.070647301353

  Potential energy                   (au) =         -48.714172193730
  Standard error                        +/-           0.096332949758

  e-e interaction                    (au) =           7.619202939350
  Standard error                        +/-           0.008519878243

  e-n interaction                    (au) =         -56.333375133080
  Standard error                        +/-           0.099451798922

  Variance of local energy           (au) =           0.194010251369
  Standard error                        +/-           0.002183354260

  Maximum distance from origin       (au) =           9.646772002788


 Time taken in block    : : :        1.7100


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

 Acceptance ratio #1 <level 1>        (%)  =  51.6879
 Acceptance ratio #2 <level 1>        (%)  =  51.7113
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.2864
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2430
 Diffusion constant #1           (Bohr^2)  = 3.1424E-02
 Diffusion constant #2           (Bohr^2)  = 1.8683E-02
 Correlation time                 (steps)  = 3.2013E+00 +- 6.4637E-02
 Efficiency                  (au^-2 s^-1)  = 9.8041E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.615238413203
  Standard error                        +/-           0.001398170023

  Kinetic energy KEI (used in Total) (au) =          24.824160456669
  Standard error                        +/-           0.106893118176

  Kinetic energy TI                  (au) =          24.664009709004
  Standard error                        +/-           0.056924256084

  Kinetic energy FISQ                (au) =          24.503858961339
  Standard error                        +/-           0.039773945882

  Potential energy                   (au) =         -49.439398869872
  Standard error                        +/-           0.106895114848

  e-e interaction                    (au) =           7.629306827080
  Standard error                        +/-           0.009072005748

  e-n interaction                    (au) =         -57.068705696952
  Standard error                        +/-           0.109233021807

  Variance of local energy           (au) =           0.190786602584
  Standard error                        +/-           0.002401300702

  Maximum distance from origin       (au) =           9.740225105890


 Time taken in block    : : :        1.6700


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

 Acceptance ratio #1 <level 1>        (%)  =  51.8530
 Acceptance ratio #2 <level 1>        (%)  =  51.6897
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.4552
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2232
 Diffusion constant #1           (Bohr^2)  = 3.1508E-02
 Diffusion constant #2           (Bohr^2)  = 1.8665E-02
 Correlation time                 (steps)  = 3.1723E+00 +- 6.3379E-02
 Efficiency                  (au^-2 s^-1)  = 9.3722E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.611048791913
  Standard error                        +/-           0.001383861107

  Kinetic energy KEI (used in Total) (au) =          24.570699006807
  Standard error                        +/-           0.097133457919

  Kinetic energy TI                  (au) =          24.554663453820
  Standard error                        +/-           0.067450602525

  Kinetic energy FISQ                (au) =          24.538627900832
  Standard error                        +/-           0.094616086075

  Potential energy                   (au) =         -49.181747798720
  Standard error                        +/-           0.097129387433

  e-e interaction                    (au) =           7.608156874935
  Standard error                        +/-           0.008641448907

  e-n interaction                    (au) =         -56.789904673656
  Standard error                        +/-           0.100189497419

  Variance of local energy           (au) =           0.190020426051
  Standard error                        +/-           0.001416979991

  Maximum distance from origin       (au) =           9.118664682731


 Time taken in block    : : :        1.7700


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

 Acceptance ratio #1 <level 1>        (%)  =  51.6822
 Acceptance ratio #2 <level 1>        (%)  =  51.7933
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.2683
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.3083
 Diffusion constant #1           (Bohr^2)  = 3.1569E-02
 Diffusion constant #2           (Bohr^2)  = 1.8548E-02
 Correlation time                 (steps)  = 3.0976E+00 +- 6.1179E-02
 Efficiency                  (au^-2 s^-1)  = 9.7965E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.614961297415
  Standard error                        +/-           0.001370583431

  Kinetic energy KEI (used in Total) (au) =          24.679326608498
  Standard error                        +/-           0.111074789635

  Kinetic energy TI                  (au) =          24.577993945743
  Standard error                        +/-           0.068142804334

  Kinetic energy FISQ                (au) =          24.476661282989
  Standard error                        +/-           0.080710650596

  Potential energy                   (au) =         -49.294287905912
  Standard error                        +/-           0.111099757768

  e-e interaction                    (au) =           7.626908981140
  Standard error                        +/-           0.008681942759

  e-n interaction                    (au) =         -56.921196887052
  Standard error                        +/-           0.113733035566

  Variance of local energy           (au) =           0.188308490880
  Standard error                        +/-           0.001942056719

  Maximum distance from origin       (au) =          11.017570857747


 Time taken in block    : : :        1.7500


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

 Acceptance ratio #1 <level 1>        (%)  =  51.7824
 Acceptance ratio #2 <level 1>        (%)  =  51.6477
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3886
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.1720
 Diffusion constant #1           (Bohr^2)  = 3.1252E-02
 Diffusion constant #2           (Bohr^2)  = 1.8589E-02
 Correlation time                 (steps)  = 3.1562E+00 +- 6.2945E-02
 Efficiency                  (au^-2 s^-1)  = 9.6944E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.617520388505
  Standard error                        +/-           0.001365634716

  Kinetic energy KEI (used in Total) (au) =          24.696053239943
  Standard error                        +/-           0.099230616814

  Kinetic energy TI                  (au) =          24.568164259186
  Standard error                        +/-           0.051678713892

  Kinetic energy FISQ                (au) =          24.440275278430
  Standard error                        +/-           0.030900200166

  Potential energy                   (au) =         -49.313573628448
  Standard error                        +/-           0.099231932484

  e-e interaction                    (au) =           7.638837110304
  Standard error                        +/-           0.008567961681

  e-n interaction                    (au) =         -56.952410738752
  Standard error                        +/-           0.101847118461

  Variance of local energy           (au) =           0.185699718281
  Standard error                        +/-           0.001409177896

  Maximum distance from origin       (au) =          10.372371857784


 Time taken in block    : : :        1.7600


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

 Acceptance ratio #1 <level 1>        (%)  =  51.7430
 Acceptance ratio #2 <level 1>        (%)  =  51.7262
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3251
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2492
 Diffusion constant #1           (Bohr^2)  = 3.1178E-02
 Diffusion constant #2           (Bohr^2)  = 1.8517E-02
 Correlation time                 (steps)  = 3.2140E+00 +- 6.5537E-02
 Efficiency                  (au^-2 s^-1)  = 9.5256E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.615037524988
  Standard error                        +/-           0.001359716714

  Kinetic energy KEI (used in Total) (au) =          24.302400062310
  Standard error                        +/-           0.097508423983

  Kinetic energy TI                  (au) =          24.374341116205
  Standard error                        +/-           0.051322990163

  Kinetic energy FISQ                (au) =          24.446282170100
  Standard error                        +/-           0.032057298013

  Potential energy                   (au) =         -48.917437587297
  Standard error                        +/-           0.097507114428

  e-e interaction                    (au) =           7.623525873814
  Standard error                        +/-           0.008820751612

  e-n interaction                    (au) =         -56.540963461112
  Standard error                        +/-           0.100474902863

  Variance of local energy           (au) =           0.187722081269
  Standard error                        +/-           0.001880680712

  Maximum distance from origin       (au) =           9.635571112373


 Time taken in block    : : :        1.7400


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

 Acceptance ratio #1 <level 1>        (%)  =  51.6702
 Acceptance ratio #2 <level 1>        (%)  =  51.7375
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.2601
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2460
 Diffusion constant #1           (Bohr^2)  = 3.1204E-02
 Diffusion constant #2           (Bohr^2)  = 1.8504E-02
 Correlation time                 (steps)  = 2.9988E+00 +- 5.9256E-02
 Efficiency                  (au^-2 s^-1)  = 9.7649E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.612577860108
  Standard error                        +/-           0.001420367543

  Kinetic energy KEI (used in Total) (au) =          24.696185918593
  Standard error                        +/-           0.098900540396

  Kinetic energy TI                  (au) =          24.690431847315
  Standard error                        +/-           0.070837958198

  Kinetic energy FISQ                (au) =          24.684677776037
  Standard error                        +/-           0.102272459660

  Potential energy                   (au) =         -49.308763778701
  Standard error                        +/-           0.098894096185

  e-e interaction                    (au) =           7.651594177497
  Standard error                        +/-           0.009163881982

  e-n interaction                    (au) =         -56.960357956198
  Standard error                        +/-           0.101504955392

  Variance of local energy           (au) =           0.197394252445
  Standard error                        +/-           0.007734170365

  Maximum distance from origin       (au) =           9.516375020471


 Time taken in block    : : :        1.7300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.7802
 Acceptance ratio #2 <level 1>        (%)  =  51.5490
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3664
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0713
 Diffusion constant #1           (Bohr^2)  = 3.1387E-02
 Diffusion constant #2           (Bohr^2)  = 1.8603E-02
 Correlation time                 (steps)  = 3.1343E+00 +- 6.2503E-02
 Efficiency                  (au^-2 s^-1)  = 9.4796E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.616962615808
  Standard error                        +/-           0.001380094392

  Kinetic energy KEI (used in Total) (au) =          24.457812798480
  Standard error                        +/-           0.094592476093

  Kinetic energy TI                  (au) =          24.496398200006
  Standard error                        +/-           0.052147295922

  Kinetic energy FISQ                (au) =          24.534983601532
  Standard error                        +/-           0.044223025717

  Potential energy                   (au) =         -49.074775414288
  Standard error                        +/-           0.094582036469

  e-e interaction                    (au) =           7.630664680109
  Standard error                        +/-           0.008635270278

  e-n interaction                    (au) =         -56.705440094397
  Standard error                        +/-           0.097405274229

  Variance of local energy           (au) =           0.192325472040
  Standard error                        +/-           0.001735780272

  Maximum distance from origin       (au) =          10.470687136423


 Time taken in block    : : :        1.7500


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

 Acceptance ratio #1 <level 1>        (%)  =  51.6709
 Acceptance ratio #2 <level 1>        (%)  =  51.6907
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.2939
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.1912
 Diffusion constant #1           (Bohr^2)  = 3.1296E-02
 Diffusion constant #2           (Bohr^2)  = 1.8823E-02
 Correlation time                 (steps)  = 3.2098E+00 +- 6.4807E-02
 Efficiency                  (au^-2 s^-1)  = 9.1210E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.614880617917
  Standard error                        +/-           0.001413367379

  Kinetic energy KEI (used in Total) (au) =          24.953795692328
  Standard error                        +/-           0.104855687630

  Kinetic energy TI                  (au) =          24.808418654705
  Standard error                        +/-           0.072409834941

  Kinetic energy FISQ                (au) =          24.663041617081
  Standard error                        +/-           0.098230644753

  Potential energy                   (au) =         -49.568676310244
  Standard error                        +/-           0.104818472980

  e-e interaction                    (au) =           7.666965084294
  Standard error                        +/-           0.008788882192

  e-n interaction                    (au) =         -57.235641394539
  Standard error                        +/-           0.108017890136

  Variance of local energy           (au) =           0.197438780001
  Standard error                        +/-           0.003138205459

  Maximum distance from origin       (au) =           9.979505477691


 Time taken in block    : : :        1.7300


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

 Acceptance ratio #1 <level 1>        (%)  =  51.7497
 Acceptance ratio #2 <level 1>        (%)  =  51.6423
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3450
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.1362
 Diffusion constant #1           (Bohr^2)  = 3.1133E-02
 Diffusion constant #2           (Bohr^2)  = 1.8483E-02
 Correlation time                 (steps)  = 3.1847E+00 +- 6.3915E-02
 Efficiency                  (au^-2 s^-1)  = 9.5027E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.614599210296
  Standard error                        +/-           0.001375848221

  Kinetic energy KEI (used in Total) (au) =          24.463647275346
  Standard error                        +/-           0.103947315286

  Kinetic energy TI                  (au) =          24.466257872915
  Standard error                        +/-           0.054735376109

  Kinetic energy FISQ                (au) =          24.468868470485
  Standard error                        +/-           0.034961085497

  Potential energy                   (au) =         -49.078246485642
  Standard error                        +/-           0.103953616679

  e-e interaction                    (au) =           7.645041602832
  Standard error                        +/-           0.008484248662

  e-n interaction                    (au) =         -56.723288088474
  Standard error                        +/-           0.106805008828

  Variance of local energy           (au) =           0.189906497646
  Standard error                        +/-           0.001749536965

  Maximum distance from origin       (au) =          11.209660325823


 Time taken in block    : : :        1.7400

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.614861269046 +/- 0.000438724720      No correction
 -24.614861269046 +/- 0.000778256678      Correlation time method
 -24.614861269045 +/- 0.000796507139      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.191361257257 +- 0.001247845180

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


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

 =========================================
 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 51 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              : 12500
 Total number of configurations                        : 100000

 Stored VMC result suggests minimum energy of -26.359324781094731 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                51
 No. of configurations (C)      :            100000
 ---------------------------------------------------
 Configuration storage          :          1.43 MiB
 Vectors of size C              :          1.71 MiB
 Matrices of size P^2           :           126 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          3.27 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 J1  3.1444479E+00*     3.1974509E+00*     3.35695039E-03     1.58173705E-03
    -4.92271779E-04    -7.83092574E-04     1.58870469E-04     2.01537113E-04
    -5.67843159E-05     1.60438734E-03     3.11239115E-03    -1.54687345E-03
     3.12437262E-03    -7.60246711E-04    -5.56313925E-04     2.64418746E-04
 J2  3.0308114E+00*    -1.37227148E-02     1.20605631E-02    -1.60435756E-02
    -1.67463156E-03    -5.62790705E-05     3.05348454E-04     3.65310531E-04
 J3  3.0687393E+00*     2.06601673E-04    -7.98674349E-04     4.23866129E-06
     2.74373274E-05     1.57636105E-04    -6.43350472E-04    -5.39847352E-04
    -2.19246137E-04    -6.07594134E-04    -1.74454957E-04    -5.75316604E-05
    -1.54439835E-04    -3.61136715E-05     2.87580891E-04     4.48504653E-05
    -1.08771555E-04     1.19360846E-04     6.39951553E-04    -2.94653448E-05
    -1.40618575E-04    -2.57506387E-04     7.02481503E-05     4.43932805E-06
     1.27402154E-05    -3.08500199E-05     1.30615555E-05
    [*] : shallow parameters

                      Energy (a.u.) : -24.616086761163807
                       Error (a.u.) : 1.3781506616959305E-003
                    Variance (a.u.) : 0.18992992463329311

 Computing derivatives.
 Done. [total CPU time: 5s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 5s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 J1  3.14444775E+00     3.19745087E+00     3.35694877E-03     1.58173633E-03
    -4.92271532E-04    -7.83092173E-04     1.58870736E-04     2.01537244E-04
    -5.67842624E-05     1.60438632E-03     3.11239050E-03    -1.54687346E-03
     3.12437280E-03    -7.60246565E-04    -5.56313839E-04     2.64418788E-04
 J2  3.03081146E+00    -1.37227173E-02     1.20605621E-02    -1.60435751E-02
    -1.67463066E-03    -5.62784440E-05     3.05348768E-04     3.65310657E-04
 J3  3.06873941E+00     2.06601698E-04    -7.98674333E-04     4.23873819E-06
     2.74373296E-05     1.57636112E-04    -6.43350501E-04    -5.39847362E-04
    -2.19246186E-04    -6.07594255E-04    -1.74454950E-04    -5.75316606E-05
    -1.54439835E-04    -3.61136886E-05     2.87580880E-04     4.48504615E-05
    -1.08771561E-04     1.19360834E-04     6.39951540E-04    -2.94653448E-05
    -1.40618594E-04    -2.57506390E-04     7.02481476E-05     4.43932238E-06
     1.27402136E-05    -3.08500223E-05     1.30615520E-05

                      Energy (a.u.) : -24.616086770877420
                       Error (a.u.) : 1.3781508623896222E-003
                    Variance (a.u.) : 0.18992997995052593

 Writing parameters to correlation.out.9.

 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:   2.1025E-01 (optimized)
  DTVMC #2:   1.1497E-01 (optimized)
 Done. [total CPU time: 0s]

 Finding optimal inner loop length (500 additional moves).
  Optimized vmc_decorr_period: 4
 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>        (%)  =  51.1786
 Acceptance ratio #2 <level 1>        (%)  =  52.0497
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7597
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.5737
 Diffusion constant #1           (Bohr^2)  = 3.2191E-02
 Diffusion constant #2           (Bohr^2)  = 1.8210E-02
 Correlation time                 (steps)  = 3.1199E+00 +- 6.1598E-02
 Efficiency                  (au^-2 s^-1)  = 1.0321E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.615617533639
  Standard error                        +/-           0.001371305584

  Kinetic energy KEI (used in Total) (au) =          24.021972529708
  Standard error                        +/-           0.092719180053

  Kinetic energy TI                  (au) =          24.270551159698
  Standard error                        +/-           0.053923316652

  Kinetic energy FISQ                (au) =          24.519129789688
  Standard error                        +/-           0.056080054782

  Potential energy                   (au) =         -48.637590063347
  Standard error                        +/-           0.092733682331

  e-e interaction                    (au) =           7.606797972977
  Standard error                        +/-           0.008622037651

  e-n interaction                    (au) =         -56.244388036324
  Standard error                        +/-           0.095665558996

  Variance of local energy           (au) =           0.189360190044
  Standard error                        +/-           0.001746465502

  Maximum distance from origin       (au) =           9.729888753322


 Time taken in block    : : :        1.6400


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

 Acceptance ratio #1 <level 1>        (%)  =  51.0258
 Acceptance ratio #2 <level 1>        (%)  =  52.0172
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.6051
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.5658
 Diffusion constant #1           (Bohr^2)  = 3.2109E-02
 Diffusion constant #2           (Bohr^2)  = 1.8121E-02
 Correlation time                 (steps)  = 3.0670E+00 +- 6.0816E-02
 Efficiency                  (au^-2 s^-1)  = 1.0489E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.614046241939
  Standard error                        +/-           0.001364239607

  Kinetic energy KEI (used in Total) (au) =          24.282814162442
  Standard error                        +/-           0.089902337802

  Kinetic energy TI                  (au) =          24.359810155137
  Standard error                        +/-           0.047299998547

  Kinetic energy FISQ                (au) =          24.436806147832
  Standard error                        +/-           0.030751556061

  Potential energy                   (au) =         -48.896860404381
  Standard error                        +/-           0.089895285305

  e-e interaction                    (au) =           7.641213004585
  Standard error                        +/-           0.008602257364

  e-n interaction                    (au) =         -56.538073408966
  Standard error                        +/-           0.093059471130

  Variance of local energy           (au) =           0.188396963658
  Standard error                        +/-           0.001838840866

  Maximum distance from origin       (au) =          10.318855359671


 Time taken in block    : : :        1.6500


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

 Acceptance ratio #1 <level 1>        (%)  =  51.1503
 Acceptance ratio #2 <level 1>        (%)  =  51.8907
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7130
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.4548
 Diffusion constant #1           (Bohr^2)  = 3.2325E-02
 Diffusion constant #2           (Bohr^2)  = 1.7982E-02
 Correlation time                 (steps)  = 3.0702E+00 +- 6.0758E-02
 Efficiency                  (au^-2 s^-1)  = 9.7470E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.612967177510
  Standard error                        +/-           0.001374906787

  Kinetic energy KEI (used in Total) (au) =          24.333576027945
  Standard error                        +/-           0.107704800820

  Kinetic energy TI                  (au) =          24.455124194809
  Standard error                        +/-           0.063636300974

  Kinetic energy FISQ                (au) =          24.576672361673
  Standard error                        +/-           0.069027183549

  Potential energy                   (au) =         -48.946543205455
  Standard error                        +/-           0.107701955494

  e-e interaction                    (au) =           7.671946177193
  Standard error                        +/-           0.009123404239

  e-n interaction                    (au) =         -56.618489382648
  Standard error                        +/-           0.110703982795

  Variance of local energy           (au) =           0.189867904950
  Standard error                        +/-           0.001635303687

  Maximum distance from origin       (au) =          10.399857769297


 Time taken in block    : : :        1.7600


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

 Acceptance ratio #1 <level 1>        (%)  =  50.9638
 Acceptance ratio #2 <level 1>        (%)  =  52.0520
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.5423
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.5707
 Diffusion constant #1           (Bohr^2)  = 3.1959E-02
 Diffusion constant #2           (Bohr^2)  = 1.8244E-02
 Correlation time                 (steps)  = 3.1769E+00 +- 6.3878E-02
 Efficiency                  (au^-2 s^-1)  = 9.6321E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.615528190684
  Standard error                        +/-           0.001401318393

  Kinetic energy KEI (used in Total) (au) =          25.713520072376
  Standard error                        +/-           0.117962181206

  Kinetic energy TI                  (au) =          25.109271400335
  Standard error                        +/-           0.062067790708

  Kinetic energy FISQ                (au) =          24.505022728293
  Standard error                        +/-           0.040238108642

  Potential energy                   (au) =         -50.329048263060
  Standard error                        +/-           0.117975071364

  e-e interaction                    (au) =           7.673338537079
  Standard error                        +/-           0.008501323423

  e-n interaction                    (au) =         -58.002386800139
  Standard error                        +/-           0.120623846221

  Variance of local energy           (au) =           0.195685534755
  Standard error                        +/-           0.003490021580

  Maximum distance from origin       (au) =           8.795880255740


 Time taken in block    : : :        1.6700


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

 Acceptance ratio #1 <level 1>        (%)  =  51.1209
 Acceptance ratio #2 <level 1>        (%)  =  51.8708
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7053
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.3970
 Diffusion constant #1           (Bohr^2)  = 3.2507E-02
 Diffusion constant #2           (Bohr^2)  = 1.8212E-02
 Correlation time                 (steps)  = 3.0972E+00 +- 6.1488E-02
 Efficiency                  (au^-2 s^-1)  = 1.0131E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.614286985691
  Standard error                        +/-           0.001395084996

  Kinetic energy KEI (used in Total) (au) =          24.736045033841
  Standard error                        +/-           0.097013450369

  Kinetic energy TI                  (au) =          24.681505809850
  Standard error                        +/-           0.062643685011

  Kinetic energy FISQ                (au) =          24.626966585859
  Standard error                        +/-           0.079985986298

  Potential energy                   (au) =         -49.350332019532
  Standard error                        +/-           0.097029472898

  e-e interaction                    (au) =           7.649750549632
  Standard error                        +/-           0.008706472579

  e-n interaction                    (au) =         -57.000082569164
  Standard error                        +/-           0.100133151224

  Variance of local energy           (au) =           0.193141485462
  Standard error                        +/-           0.002189930733

  Maximum distance from origin       (au) =          10.260364884810


 Time taken in block    : : :        1.6500


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

 Acceptance ratio #1 <level 1>        (%)  =  51.0420
 Acceptance ratio #2 <level 1>        (%)  =  51.8202
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.6730
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.3298
 Diffusion constant #1           (Bohr^2)  = 3.2456E-02
 Diffusion constant #2           (Bohr^2)  = 1.8068E-02
 Correlation time                 (steps)  = 3.0553E+00 +- 6.0807E-02
 Efficiency                  (au^-2 s^-1)  = 9.3944E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.613592761669
  Standard error                        +/-           0.001425539692

  Kinetic energy KEI (used in Total) (au) =          25.083306753179
  Standard error                        +/-           0.103948018618

  Kinetic energy TI                  (au) =          24.817136654504
  Standard error                        +/-           0.061532976875

  Kinetic energy FISQ                (au) =          24.550966555829
  Standard error                        +/-           0.065451725517

  Potential energy                   (au) =         -49.696899514848
  Standard error                        +/-           0.103949815498

  e-e interaction                    (au) =           7.651743840275
  Standard error                        +/-           0.008589173394

  e-n interaction                    (au) =         -57.348643355123
  Standard error                        +/-           0.106844716722

  Variance of local energy           (au) =           0.204936467281
  Standard error                        +/-           0.014876547096

  Maximum distance from origin       (au) =           9.360823648306


 Time taken in block    : : :        1.7000


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

 Acceptance ratio #1 <level 1>        (%)  =  51.0131
 Acceptance ratio #2 <level 1>        (%)  =  51.9557
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.5897
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.4763
 Diffusion constant #1           (Bohr^2)  = 3.1912E-02
 Diffusion constant #2           (Bohr^2)  = 1.8070E-02
 Correlation time                 (steps)  = 3.2177E+00 +- 6.4606E-02
 Efficiency                  (au^-2 s^-1)  = 9.6559E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.618984495032
  Standard error                        +/-           0.001376259729

  Kinetic energy KEI (used in Total) (au) =          24.962103105393
  Standard error                        +/-           0.103032994177

  Kinetic energy TI                  (au) =          24.734842341208
  Standard error                        +/-           0.055062122670

  Kinetic energy FISQ                (au) =          24.507581577023
  Standard error                        +/-           0.039750897009

  Potential energy                   (au) =         -49.581087600425
  Standard error                        +/-           0.103020963246

  e-e interaction                    (au) =           7.653449570394
  Standard error                        +/-           0.008696834912

  e-n interaction                    (au) =         -57.234537170820
  Standard error                        +/-           0.105944562038

  Variance of local energy           (au) =           0.192733564943
  Standard error                        +/-           0.002069954348

  Maximum distance from origin       (au) =           9.439444497493


 Time taken in block    : : :        1.6700


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

 Acceptance ratio #1 <level 1>        (%)  =  51.0299
 Acceptance ratio #2 <level 1>        (%)  =  51.9743
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.6258
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.5092
 Diffusion constant #1           (Bohr^2)  = 3.2085E-02
 Diffusion constant #2           (Bohr^2)  = 1.8142E-02
 Correlation time                 (steps)  = 3.1401E+00 +- 6.2615E-02
 Efficiency                  (au^-2 s^-1)  = 9.7958E+04
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.616283044348
  Standard error                        +/-           0.001388976621

  Kinetic energy KEI (used in Total) (au) =          24.862020898072
  Standard error                        +/-           0.107216398812

  Kinetic energy TI                  (au) =          24.689153583606
  Standard error                        +/-           0.064456681140

  Kinetic energy FISQ                (au) =          24.516286269140
  Standard error                        +/-           0.070795339553

  Potential energy                   (au) =         -49.478303942419
  Standard error                        +/-           0.107255957361

  e-e interaction                    (au) =           7.643877583532
  Standard error                        +/-           0.008472881906

  e-n interaction                    (au) =         -57.122181525951
  Standard error                        +/-           0.110103500696

  Variance of local energy           (au) =           0.191237448863
  Standard error                        +/-           0.001877592320

  Maximum distance from origin       (au) =           9.545162648643


 Time taken in block    : : :        1.7000


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

 Acceptance ratio #1 <level 1>        (%)  =  51.0807
 Acceptance ratio #2 <level 1>        (%)  =  51.9145
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.6873
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.4453
 Diffusion constant #1           (Bohr^2)  = 3.2171E-02
 Diffusion constant #2           (Bohr^2)  = 1.7923E-02
 Correlation time                 (steps)  = 3.1472E+00 +- 6.3308E-02
 Efficiency                  (au^-2 s^-1)  = 1.0136E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.618172951184
  Standard error                        +/-           0.001379058916

  Kinetic energy KEI (used in Total) (au) =          23.960652174820
  Standard error                        +/-           0.094873471599

  Kinetic energy TI                  (au) =          24.284639578720
  Standard error                        +/-           0.058001913049

  Kinetic energy FISQ                (au) =          24.608626982619
  Standard error                        +/-           0.067930682248

  Potential energy                   (au) =         -48.578825126005
  Standard error                        +/-           0.094877017356

  e-e interaction                    (au) =           7.678963304216
  Standard error                        +/-           0.014380648560

  e-n interaction                    (au) =         -56.257788430221
  Standard error                        +/-           0.098004888142

  Variance of local energy           (au) =           0.191149514036
  Standard error                        +/-           0.002285591240

  Maximum distance from origin       (au) =           9.641554663872


 Time taken in block    : : :        1.6400


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

 Acceptance ratio #1 <level 1>        (%)  =  51.1420
 Acceptance ratio #2 <level 1>        (%)  =  52.1302
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7504
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.6640
 Diffusion constant #1           (Bohr^2)  = 3.2417E-02
 Diffusion constant #2           (Bohr^2)  = 1.8263E-02
 Correlation time                 (steps)  = 3.1401E+00 +- 6.2634E-02
 Efficiency                  (au^-2 s^-1)  = 1.0305E+05
 No. of VMC steps per MPI process          = 12500

  Block average energies (au)

  Total energy                       (au) =         -24.614836067413
  Standard error                        +/-           0.001372134199

  Kinetic energy KEI (used in Total) (au) =          23.805390127811
  Standard error                        +/-           0.089572146201

  Kinetic energy TI                  (au) =          24.207582540152
  Standard error                        +/-           0.055384244658

  Kinetic energy FISQ                (au) =          24.609774952493
  Standard error                        +/-           0.066436171869

  Potential energy                   (au) =         -48.420226195224
  Standard error                        +/-           0.089589109467

  e-e interaction                    (au) =           7.645711118543
  Standard error                        +/-           0.008331603179

  e-n interaction                    (au) =         -56.065937313767
  Standard error                        +/-           0.092715513774

  Variance of local energy           (au) =           0.187295228186
  Standard error                        +/-           0.001355848763

  Maximum distance from origin       (au) =           9.528208975609


 Time taken in block    : : :        1.6500

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -24.615431544911 +/- 0.000437974721      No correction
 -24.615431544911 +/- 0.000774009690      Correlation time method
 -24.615431544911 +/- 0.000772976071      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.192380430218 +- 0.001596054763

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


 Total CASINO CPU time  : : :      464.4700
 Total CASINO real time : : :      484.9540


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2020/05/02 08:40:44.805

Job finished: Сб мая  2 08:40:44 +07 2020
