CASINO v2.13.740 [Mike Towler] (21 November 2018)
Running on vladimir-Kubuntu-16 [linuxpc-gcc-parallel.openblas]
Binary compiled in opt mode
Job started: Сб июн  1 12:47:13 +07 2019
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                     The Cambridge Quantum Monte Carlo Code
               CASINO v2.13.740 [Mike Towler] (21 November 2018)

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

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

                     CASINO web page: vallico.net/casinoqmc

                      Current contact: mdt26 at cantab.net

 ------------------------------------------------------------------------------
 Started 2019/06/01 12:47:13.869

 Running in parallel using 8 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  2
 NED (num down spin electrons)            :  2
 RUNTYPE (type of run)                    :  vmc_opt
 PSI_S  (form for [anti]symmetrizing wfn) :  geminal
 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
 USE_ORBMODS (use orbitals modifications) :  F
 CUSP_CORRECTION                          :  T
 MOLGSCREENING                            :  F
 NON_LOCAL_GRID (NL integration grid)     :  4
 E_OFFSET (energy offset)                 :  0.0000
 ESUPERCELL                               :  F
 GAUTOL  (Gaussian evaluation tolerance)  :  7.0
 SPARSE                                   :  F
 DIPOLE_MOMENT                            :  F
 CHECKPOINT (checkpointing level)         :  1
 CHECKPOINT_NCPU (chkpnt group size)      :  8
 CON_LOC (Dir to read/write config.*)     :  ./
 RELATIVISTIC                             :  F

 VMC/optimization input parameters
 =================================
 NEWRUN (start new run)                   :  T
 VMC_METHOD (choice of VMC algorithm)     :  1
 DTVMC (VMC time step)                    :  1.0000E-01
 OPT_DTVMC (VMC time-step optimization)   :  1
 VMC_NSTEP (num VMC steps)                :  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)     :  5
 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 : 1

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

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

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

 Initialize random number generator
 ==================================
 Generator                                 :  RANLUX
 RANLUX luxury level                       :  3
 p value                                   :  223
 Value of random seed on MPI process 0     :  20566338

 Initialized with seed derived from timer.

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

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

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

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

 Title : TITLE

 Generating code                           :  molden2qmc version: 4.0.3
 Method                                    :
 DFT functional                            :
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  Yes

 Total number of electrons                 :  4

 Basis set information

 Number of atoms                           :  1
 Number of shells                          :  6
 Number of basis fns                       :  14
 Number of primitives                      :  22
 Highest ang momentum                      :  3

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 Be    0.000    0.000    0.000
                             1-   1  s
                                         2.940E+03     1.934E-01
                                         4.412E+02     3.590E-01
                                         1.005E+02     6.015E-01
                                         2.843E+01     8.769E-01
                                         9.169E+00     1.012E+00
                                         3.196E+00     7.686E-01
                                         1.159E+00     2.348E-01
                                         1.811E-01     2.489E-03
                             2-   2  s
                                         2.940E+03    -7.157E-02
                                         4.412E+02    -1.355E-01
                                         1.005E+02    -2.235E-01
                                         2.843E+01    -3.466E-01
                                         9.169E+00    -4.091E-01
                                         3.196E+00    -4.205E-01
                                         1.159E+00    -2.172E-01
                                         1.811E-01     2.147E-01
                             3-   3  s
                                         5.890E-02     8.521E-02
                             4-   6  p
                                         3.619E+00     3.242E-01
                                         7.110E-01     2.467E-01
                                         1.951E-01     1.485E-01
                             7-   9  p
                                         6.018E-02     4.249E-02
                            10-  14  d
                                         2.380E-01     1.335E-01
 ------------------------------------------------------------------
 Single determinant :

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

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

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

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1   4   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.

 Geminal setup
 =============
 Using a pool of 14 orbitals.
 Percentage of non-zero geminal matrix elements: 3%
 The geminal matrices will be represented by sparse matrices.

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

 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   : polynomial
  Integer constants:
   C = 3
  Channel 1-n1:
   L (optimizable) =  3.00000000E+00 in [5.0000E-01, +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    : : :        0.0700

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


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

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  1.7991E+00
 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.
  Geminals - gradient: optimal, Laplacian: optimal.
 End of report.

 Starting VMC.

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

 Acceptance ratio         (%)  =  49.8594
 Diffusion constant  (Bohr^2)  = 2.5492E-01
 Correlation time     (steps)  = 4.1723E+00 +- 1.0109E-01
 Efficiency      (au^-2 s^-1)  = 2.2203E+04
 No. of VMC steps per process  = 12500

  Block average energies (au)

  Total energy                       (au) =          -3.735659539187
  Standard error                        +/-           0.002975776963

  Kinetic energy KEI (used in Total) (au) =           1.402834281488
  Standard error                        +/-           0.012526778560

  Kinetic energy TI                  (au) =           1.386702456019
  Standard error                        +/-           0.015204067427

  Kinetic energy FISQ                (au) =           1.370570630549
  Standard error                        +/-           0.025525327624

  Potential energy                   (au) =          -5.138493820675
  Standard error                        +/-           0.014296523470

  e-e interaction                    (au) =           1.611567754570
  Standard error                        +/-           0.001720964565

  e-n interaction                    (au) =          -6.750061575245
  Standard error                        +/-           0.014650305453

  Variance of local energy           (au) =           0.892131492130
  Standard error                        +/-           0.010237276364

  Maximum distance from origin       (au) =          11.334852405621


 Time taken in block    : : :        1.2100


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

 Acceptance ratio         (%)  =  49.9722
 Diffusion constant  (Bohr^2)  = 2.5728E-01
 Correlation time     (steps)  = 4.8217E+00 +- 1.2340E-01
 Efficiency      (au^-2 s^-1)  = 1.5852E+04
 No. of VMC steps per process  = 12500

  Block average energies (au)

  Total energy                       (au) =          -3.726933582311
  Standard error                        +/-           0.003274991638

  Kinetic energy KEI (used in Total) (au) =           1.502758920332
  Standard error                        +/-           0.018552347730

  Kinetic energy TI                  (au) =           1.471995852886
  Standard error                        +/-           0.028595264421

  Kinetic energy FISQ                (au) =           1.441232785440
  Standard error                        +/-           0.052635792125

  Potential energy                   (au) =          -5.229692502643
  Standard error                        +/-           0.020106120777

  e-e interaction                    (au) =           1.608672924118
  Standard error                        +/-           0.002141912626

  e-n interaction                    (au) =          -6.838365426761
  Standard error                        +/-           0.020332786362

  Variance of local energy           (au) =           1.063700377429
  Standard error                        +/-           0.082264804322

  Maximum distance from origin       (au) =          11.311236127232


 Time taken in block    : : :        1.2300


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

 Acceptance ratio         (%)  =  49.8534
 Diffusion constant  (Bohr^2)  = 2.5571E-01
 Correlation time     (steps)  = 4.8540E+00 +- 1.3526E-01
 Efficiency      (au^-2 s^-1)  = 1.8328E+04
 No. of VMC steps per process  = 12500

  Block average energies (au)

  Total energy                       (au) =          -3.745124738745
  Standard error                        +/-           0.003009516827

  Kinetic energy KEI (used in Total) (au) =           1.446671307860
  Standard error                        +/-           0.012419064087

  Kinetic energy TI                  (au) =           1.435664000719
  Standard error                        +/-           0.015764961867

  Kinetic energy FISQ                (au) =           1.424656693578
  Standard error                        +/-           0.026659012387

  Potential energy                   (au) =          -5.191796046606
  Standard error                        +/-           0.014272603100

  e-e interaction                    (au) =           1.606991901875
  Standard error                        +/-           0.001682088157

  e-n interaction                    (au) =          -6.798787948480
  Standard error                        +/-           0.014693961277

  Variance of local energy           (au) =           0.906484405391
  Standard error                        +/-           0.013574797764

  Maximum distance from origin       (au) =          11.918681982835


 Time taken in block    : : :        1.2400


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

 Acceptance ratio         (%)  =  49.8899
 Diffusion constant  (Bohr^2)  = 2.5409E-01
 Correlation time     (steps)  = 4.5443E+00 +- 1.1898E-01
 Efficiency      (au^-2 s^-1)  = 1.9152E+04
 No. of VMC steps per process  = 12500

  Block average energies (au)

  Total energy                       (au) =          -3.739867014058
  Standard error                        +/-           0.002984178189

  Kinetic energy KEI (used in Total) (au) =           1.415413755734
  Standard error                        +/-           0.010655124579

  Kinetic energy TI                  (au) =           1.405074002413
  Standard error                        +/-           0.014713188182

  Kinetic energy FISQ                (au) =           1.394734249091
  Standard error                        +/-           0.025247235089

  Potential energy                   (au) =          -5.155280769793
  Standard error                        +/-           0.012531947241

  e-e interaction                    (au) =           1.610355276180
  Standard error                        +/-           0.001712275472

  e-n interaction                    (au) =          -6.765636045972
  Standard error                        +/-           0.012949567422

  Variance of local energy           (au) =           0.919208961009
  Standard error                        +/-           0.022051239751

  Maximum distance from origin       (au) =          10.597352717543


 Time taken in block    : : :        1.2500


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

 Acceptance ratio         (%)  =  49.8988
 Diffusion constant  (Bohr^2)  = 2.5738E-01
 Correlation time     (steps)  = 4.5903E+00 +- 1.1621E-01
 Efficiency      (au^-2 s^-1)  = 1.8210E+04
 No. of VMC steps per process  = 12500

  Block average energies (au)

  Total energy                       (au) =          -3.750198600261
  Standard error                        +/-           0.003099760357

  Kinetic energy KEI (used in Total) (au) =           1.432853513805
  Standard error                        +/-           0.011657043636

  Kinetic energy TI                  (au) =           1.456323007212
  Standard error                        +/-           0.020769807544

  Kinetic energy FISQ                (au) =           1.479792500619
  Standard error                        +/-           0.038197537600

  Potential energy                   (au) =          -5.183052114066
  Standard error                        +/-           0.013636334535

  e-e interaction                    (au) =           1.611125079356
  Standard error                        +/-           0.001740547060

  e-n interaction                    (au) =          -6.794177193422
  Standard error                        +/-           0.014000985196

  Variance of local energy           (au) =           0.949485012429
  Standard error                        +/-           0.015514964374

  Maximum distance from origin       (au) =          11.942173344748


 Time taken in block    : : :        1.2600


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

 Acceptance ratio         (%)  =  49.9028
 Diffusion constant  (Bohr^2)  = 2.5602E-01
 Correlation time     (steps)  = 3.8469E+00 +- 8.8698E-02
 Efficiency      (au^-2 s^-1)  = 2.3451E+04
 No. of VMC steps per process  = 12500

  Block average energies (au)

  Total energy                       (au) =          -3.734476532419
  Standard error                        +/-           0.002949190995

  Kinetic energy KEI (used in Total) (au) =           1.360684619112
  Standard error                        +/-           0.009705013021

  Kinetic energy TI                  (au) =           1.382076721390
  Standard error                        +/-           0.013223177038

  Kinetic energy FISQ                (au) =           1.403468823668
  Standard error                        +/-           0.022156876880

  Potential energy                   (au) =          -5.095161151531
  Standard error                        +/-           0.011683540401

  e-e interaction                    (au) =           1.611545571798
  Standard error                        +/-           0.001727834985

  e-n interaction                    (au) =          -6.706706723329
  Standard error                        +/-           0.012160423918

  Variance of local energy           (au) =           0.879740588261
  Standard error                        +/-           0.009390257731

  Maximum distance from origin       (au) =          11.918482219205


 Time taken in block    : : :        1.2600


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

 Acceptance ratio         (%)  =  49.9537
 Diffusion constant  (Bohr^2)  = 2.5529E-01
 Correlation time     (steps)  = 4.0225E+00 +- 9.1656E-02
 Efficiency      (au^-2 s^-1)  = 2.1284E+04
 No. of VMC steps per process  = 12500

  Block average energies (au)

  Total energy                       (au) =          -3.743516378771
  Standard error                        +/-           0.003016538972

  Kinetic energy KEI (used in Total) (au) =           1.420048615434
  Standard error                        +/-           0.015023110642

  Kinetic energy TI                  (au) =           1.452634547133
  Standard error                        +/-           0.023550591716

  Kinetic energy FISQ                (au) =           1.485220478831
  Standard error                        +/-           0.043238425354

  Potential energy                   (au) =          -5.163564994205
  Standard error                        +/-           0.016509338278

  e-e interaction                    (au) =           1.609286061226
  Standard error                        +/-           0.001756364740

  e-n interaction                    (au) =          -6.772851055432
  Standard error                        +/-           0.016955232493

  Variance of local energy           (au) =           0.905455157296
  Standard error                        +/-           0.010603043334

  Maximum distance from origin       (au) =          11.742451198500


 Time taken in block    : : :        1.2900


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

 Acceptance ratio         (%)  =  49.9247
 Diffusion constant  (Bohr^2)  = 2.5816E-01
 Correlation time     (steps)  = 4.5554E+00 +- 1.1264E-01
 Efficiency      (au^-2 s^-1)  = 1.9732E+04
 No. of VMC steps per process  = 12500

  Block average energies (au)

  Total energy                       (au) =          -3.726728400232
  Standard error                        +/-           0.002985920171

  Kinetic energy KEI (used in Total) (au) =           1.419853914747
  Standard error                        +/-           0.011342333119

  Kinetic energy TI                  (au) =           1.422978790943
  Standard error                        +/-           0.013971269176

  Kinetic energy FISQ                (au) =           1.426103667138
  Standard error                        +/-           0.023192586650

  Potential energy                   (au) =          -5.146582314979
  Standard error                        +/-           0.013288947655

  e-e interaction                    (au) =           1.608259637478
  Standard error                        +/-           0.001720179531

  e-n interaction                    (au) =          -6.754841952457
  Standard error                        +/-           0.013718167738

  Variance of local energy           (au) =           0.882949064699
  Standard error                        +/-           0.009885728590

  Maximum distance from origin       (au) =          11.625495954410


 Time taken in block    : : :        1.2600


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

 Acceptance ratio         (%)  =  50.0133
 Diffusion constant  (Bohr^2)  = 2.5620E-01
 Correlation time     (steps)  = 3.8003E+00 +- 8.4663E-02
 Efficiency      (au^-2 s^-1)  = 2.3689E+04
 No. of VMC steps per process  = 12500

  Block average energies (au)

  Total energy                       (au) =          -3.727769245854
  Standard error                        +/-           0.002927392023

  Kinetic energy KEI (used in Total) (au) =           1.362885140116
  Standard error                        +/-           0.011560669936

  Kinetic energy TI                  (au) =           1.384151595247
  Standard error                        +/-           0.014416113161

  Kinetic energy FISQ                (au) =           1.405418050378
  Standard error                        +/-           0.024229903375

  Potential energy                   (au) =          -5.090654385970
  Standard error                        +/-           0.013224810145

  e-e interaction                    (au) =           1.604878206515
  Standard error                        +/-           0.001755474821

  e-n interaction                    (au) =          -6.695532592485
  Standard error                        +/-           0.013574527978

  Variance of local energy           (au) =           0.881574264876
  Standard error                        +/-           0.012098683132

  Maximum distance from origin       (au) =          12.091707079107


 Time taken in block    : : :        1.2600


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

 Acceptance ratio         (%)  =  49.9124
 Diffusion constant  (Bohr^2)  = 2.5731E-01
 Correlation time     (steps)  = 4.1451E+00 +- 1.0134E-01
 Efficiency      (au^-2 s^-1)  = 2.1562E+04
 No. of VMC steps per process  = 12500

  Block average energies (au)

  Total energy                       (au) =          -3.739626486876
  Standard error                        +/-           0.003010015464

  Kinetic energy KEI (used in Total) (au) =           1.363770484620
  Standard error                        +/-           0.009780868396

  Kinetic energy TI                  (au) =           1.425569002367
  Standard error                        +/-           0.022250988016

  Kinetic energy FISQ                (au) =           1.487367520114
  Standard error                        +/-           0.042054316075

  Potential energy                   (au) =          -5.103396971496
  Standard error                        +/-           0.011855340190

  e-e interaction                    (au) =           1.607874949140
  Standard error                        +/-           0.001716773830

  e-n interaction                    (au) =          -6.711271920636
  Standard error                        +/-           0.012278820439

  Variance of local energy           (au) =           0.888007888964
  Standard error                        +/-           0.011258412613

  Maximum distance from origin       (au) =          11.259844889190


 Time taken in block    : : :        1.2600

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -3.736990051871 +/- 0.000956555131      No correction
 -3.736990051871 +/- 0.001991672156      Correlation time method
 -3.736990051871 +/- 0.002122778381      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.916873721248 +- 0.017665583549

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


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

 =========================================
 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             :       1.14 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          :       76.0 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.)  :   8.475679E-01
           Unreweighted mean energy (a.u.)  :  -3.747121E+00

 Computing derivatives.
 Done. [total CPU time: 2s]

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

 Current parameters:
 J1 -3.04026240E-02    -1.66418756E-01     1.19788059E+00    -1.19773191E+00
     6.18302444E-01    -1.60871504E-01     1.66106643E-02    -1.00042030E-01
     5.31366630E-03    -2.82883957E-01     4.64064382E-01    -3.87136139E-01
     1.53993700E-01    -2.43504554E-02 J2  9.83828877E-01    -1.24386700E-02
     4.26570964E-01    -1.61309204E+00     1.35612483E+00    -5.83255230E-01
     1.06077241E-01 J3  2.24778457E-01     5.56491880E+00    -1.62522244E+01
    -1.26885143E-01     5.43630575E+00    -2.44727770E+00     3.48335708E+00
    -4.59975081E+00    -1.21568149E+00     5.84460391E-02     5.17233349E+00
    -6.02134794E+00     7.20539096E+00    -1.11255996E+01    -3.42283732E-01
     1.40726644E+00    -9.04587373E-02     1.31731930E+00     4.99596347E-01
    -6.61371525E+00     7.86283088E-01     2.04053321E+00     6.78144545E-02
    -2.55016375E-01    -7.11739616E-02     1.40819460E-02

 Rejected step:
 Variance  :   8.475679E-01 ->   9.637942E-01
 Energy    :  -3.747121E+00 ->  -3.875582E+00

 Current parameters:
 J1 -3.19272252E-02    -7.10978089E-02     3.88220906E-01    -2.20196636E-01
     2.67544103E-02     1.56746120E-02    -4.05797994E-03    -9.80189572E-02
    -7.08299950E-02     4.74933023E-03     4.57977965E-02    -9.35310726E-02
     5.47507834E-02    -1.13759269E-02 J2  9.76348767E-01     1.17402963E-01
     2.23727402E-01    -5.57192677E-01     4.92286291E-01    -2.48786581E-01
     5.65217446E-02 J3  1.94589658E-01     2.46192649E+00    -8.36147509E+00
    -3.44610956E-01     3.42519381E+00    -1.61188615E+00     8.48988829E-01
    -1.57337259E+00    -9.15889031E-01    -1.27044731E+00     4.31996265E+00
    -6.83760909E-01     3.92404064E-01    -2.36163642E+00     2.93187918E-01
     6.56680097E-02     9.80562607E-02     2.16347747E+00    -1.40056520E+00
    -6.44838408E-01     5.77589092E-01     4.41756473E-01    -5.96798439E-02
    -9.96295054E-02     2.83495359E-02    -1.14663757E-02

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   8.475679E-01 ->   7.847285E-01
           Unreweighted mean energy (a.u.)  :  -3.747121E+00 ->  -3.917130E+00


 Computing derivatives.
 Done. [total CPU time: 2s]

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

 Current parameters:
 J1 -8.91938742E-02    -1.12305303E-01     5.58401502E-01    -4.93564268E-01
     9.44361596E-02     4.09733982E-02    -1.38485330E-02    -1.62705266E-01
    -7.64615710E-02    -5.64030982E-02     1.34046588E-01    -1.72856681E-01
     8.88002184E-02    -1.73263004E-02 J2  1.00450797E+00     7.97520023E-02
     4.19277762E-01    -6.39885632E-01     4.23459781E-01    -1.63120494E-01
     3.50406007E-02 J3 -7.31387128E-01     3.85130522E+00    -9.61217882E+00
    -9.62602846E-01     4.34943434E+00    -2.25022006E+00     2.13119349E+00
    -1.62699879E+00    -1.09901689E+00    -1.71755574E+00     9.02579943E+00
    -1.68182684E+00     8.18995611E-01    -4.03174461E+00     4.22320871E-01
     7.15064249E-02     2.58279990E-01     3.05325168E+00    -2.66170095E+00
    -1.98741870E+00     1.83509245E+00     8.47911446E-01     1.12162564E-01
    -2.45196179E-01     1.66016944E-02    -2.42320346E-02

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   7.847285E-01 ->   7.110087E-01
           Unreweighted mean energy (a.u.)  :  -3.917130E+00 ->  -3.844607E+00


 Computing derivatives.
 Done. [total CPU time: 2s]

 Optimization monitor :
 ----------------------
 Function evaluations : 5
 NL2SOL iteration     : 3

 Current parameters:
 J1 -1.01227960E-01    -2.18842494E-01     8.15517492E-01    -6.38048855E-01
     1.95607681E-01    -6.18960592E-03    -5.24661223E-03    -1.06732595E-01
    -1.86637251E-02    -1.88852084E-01     3.19093840E-01    -2.83678937E-01
     1.19542259E-01    -2.01251004E-02 J2  1.03809894E+00     1.25682723E-01
     6.31727858E-01    -1.13996868E+00     1.00814205E+00    -4.63435021E-01
     9.11697963E-02 J3 -7.32301135E-02     4.52827244E+00    -1.39263126E+01
    -9.20646881E-01     5.10625977E+00    -2.34492313E+00     2.89495224E+00
    -3.44341778E+00    -1.40714257E+00    -6.78118956E-01     8.18637808E+00
    -3.25955554E+00     1.66165716E+00    -5.82413502E+00     7.19392308E-01
     2.45178815E-01     2.17124497E-01     2.80042122E+00    -2.16612730E+00
    -2.75031922E+00     1.68542136E+00     1.23361988E+00    -1.81415293E-01
    -3.21174191E-01     1.06628643E-01    -4.91737918E-02

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   7.110087E-01 ->   6.537260E-01
           Unreweighted mean energy (a.u.)  :  -3.844607E+00 ->  -3.837006E+00


 Computing derivatives.
 Done. [total CPU time: 2s]

 Optimization monitor :
 ----------------------
 Function evaluations : 6
 NL2SOL iteration     : 4

 Current parameters:
 J1 -1.11028205E-01    -2.88297841E-01     1.05666294E+00    -1.05232109E+00
     4.77949889E-01    -9.47694527E-02     5.51306859E-03    -9.83614372E-02
     2.12441052E-02    -3.12356081E-01     4.88633217E-01    -3.94303704E-01
     1.54127513E-01    -2.41858198E-02 J2  9.83684311E-01     8.99231158E-02
     8.28378981E-01    -1.49621268E+00     1.33998430E+00    -6.00908110E-01
     1.12195649E-01 J3 -8.02893960E-02     5.56029727E+00    -1.34833302E+01
    -1.17507132E+00     5.23973664E+00    -2.37844987E+00     3.46535534E+00
    -2.89867968E+00    -1.14086022E+00    -8.97057521E-01     8.73422023E+00
    -4.15865902E+00     3.40632359E+00    -7.27830749E+00     5.81405847E-02
     7.66091514E-01     7.21299416E-02     2.33311939E+00    -1.34958162E+00
    -4.71317244E+00     1.62088557E+00     1.77926033E+00    -3.60208994E-01
    -3.17709703E-01     7.86010618E-02    -3.18619462E-02

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   6.537260E-01 ->   6.424997E-01
           Unreweighted mean energy (a.u.)  :  -3.837006E+00 ->  -3.868150E+00


 Computing derivatives.
 Done. [total CPU time: 2s]

 Optimization monitor :
 ----------------------
 Function evaluations : 7
 NL2SOL iteration     : 5

 Current parameters:
 J1 -1.12688540E-01    -3.44527618E-01     1.17500482E+00    -1.21283545E+00
     5.91400650E-01    -1.34297776E-01     1.07639643E-02    -1.05465680E-01
     1.37205173E-02    -2.98376170E-01     4.71000366E-01    -3.87119549E-01
     1.53607158E-01    -2.44327021E-02 J2  1.04739124E+00     9.89717055E-02
     9.71625332E-01    -1.52810658E+00     1.32100215E+00    -5.79844528E-01
     1.08363778E-01 J3 -1.39373776E-01     5.08907430E+00    -1.24813767E+01
    -1.14218307E+00     4.47927812E+00    -2.00847550E+00     3.37963798E+00
    -3.51836383E+00    -1.16831603E+00    -2.59009049E-01     7.22171528E+00
    -5.59527208E+00     5.96965264E+00    -9.79909417E+00    -3.36923170E-01
     1.26697291E+00    -6.41781417E-02     1.77965663E+00    -3.57961181E-01
    -6.41387369E+00     1.36486092E+00     2.10955797E+00    -5.95049520E-02
    -3.01378874E-01    -5.27650149E-02     1.54688046E-02

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   6.424997E-01 ->   6.111054E-01
           Unreweighted mean energy (a.u.)  :  -3.868150E+00 ->  -3.843442E+00


 Computing derivatives.
 Done. [total CPU time: 2s]

 Optimization monitor :
 ----------------------
 Function evaluations : 8
 NL2SOL iteration     : 6

 Current parameters:
 J1 -1.16923314E-01    -4.76389443E-01     1.85150722E+00    -1.91543309E+00
     9.51486730E-01    -2.24034840E-01     1.93071195E-02    -1.15496611E-01
     1.74249467E-03    -2.94603668E-01     4.79576999E-01    -4.01850222E-01
     1.61106168E-01    -2.58327178E-02 J2  1.06044709E+00     7.95030585E-02
     1.05941160E+00    -1.47698262E+00     1.26272122E+00    -5.50835312E-01
     1.03339560E-01 J3 -1.70158682E-01     5.95299835E+00    -1.57272417E+01
    -1.08832306E+00     5.61617933E+00    -2.58382398E+00     3.94742105E+00
    -4.37221813E+00    -1.20680384E+00    -1.61107894E-01     7.40893240E+00
    -6.26227381E+00     7.35844323E+00    -1.23945459E+01    -4.21415983E-01
     1.68811308E+00    -1.20305083E-01     1.66939759E+00    -1.46578054E-01
    -7.39486714E+00     1.43998086E+00     2.36725241E+00     1.65924750E-01
    -3.34342887E-01    -1.23426418E-01     3.40365691E-02

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   6.111054E-01 ->   6.004317E-01
           Unreweighted mean energy (a.u.)  :  -3.843442E+00 ->  -3.846782E+00


 Computing derivatives.
 Done. [total CPU time: 2s]

 Optimization monitor :
 ----------------------
 Function evaluations : 9
 NL2SOL iteration     : 7

 Current parameters:
 J1 -1.22265132E-01    -4.93663917E-01     1.35255975E+00    -1.36404829E+00
     6.48683888E-01    -1.41833149E-01     1.05498470E-02    -1.07077925E-01
     1.35174806E-02    -3.15147673E-01     5.03634970E-01    -4.14202250E-01
     1.63881616E-01    -2.59405003E-02 J2  1.06428533E+00     7.46789816E-02
     1.15923828E+00    -1.68187098E+00     1.45687782E+00    -6.35188594E-01
     1.17645294E-01 J3 -4.69944830E-02     5.99149353E+00    -1.50117335E+01
    -1.10423657E+00     5.36832239E+00    -2.43591769E+00     3.82819771E+00
    -4.17424289E+00    -1.12919129E+00    -3.43738757E-01     7.28066517E+00
    -6.03482430E+00     7.42450582E+00    -1.23952739E+01    -4.82946284E-01
     1.76947278E+00    -1.75167463E-01     1.63521519E+00    -3.79471008E-02
    -7.33343576E+00     1.33984208E+00     2.27675786E+00     2.49505500E-01
    -3.08002464E-01    -1.52326265E-01     4.63579553E-02

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   6.004317E-01 ->   5.895174E-01
           Unreweighted mean energy (a.u.)  :  -3.846782E+00 ->  -3.866324E+00


 Computing derivatives.
 Done. [total CPU time: 2s]

 Optimization monitor :
 ----------------------
 Function evaluations : 10
 NL2SOL iteration     : 8

 Current parameters:
 J1 -1.24781716E-01    -5.49110302E-01     1.64538421E+00    -1.70045853E+00
     8.37214329E-01    -1.93448674E-01     1.60477673E-02    -1.11096905E-01
     1.11502111E-02    -3.12392645E-01     4.99108039E-01    -4.11833309E-01
     1.63459653E-01    -2.59807421E-02 J2  1.08262146E+00     9.59275512E-02
     1.19032302E+00    -1.52579449E+00     1.31965947E+00    -5.79259902E-01
     1.09080639E-01 J3 -1.67677220E-01     5.77970364E+00    -1.46961038E+01
    -1.03936103E+00     5.18540027E+00    -2.37882415E+00     3.82719058E+00
    -4.39094752E+00    -1.17070131E+00    -1.76544103E-01     7.20193975E+00
    -6.43256849E+00     7.78686415E+00    -1.26935134E+01    -4.32837306E-01
     1.74220795E+00    -1.50938887E-01     1.62454428E+00     2.16308941E-02
    -7.52776625E+00     1.37802188E+00     2.27065259E+00     3.38361613E-01
    -3.13556963E-01    -1.65361964E-01     4.71376171E-02

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   5.895174E-01 ->   5.802353E-01
           Unreweighted mean energy (a.u.)  :  -3.866324E+00 ->  -3.861772E+00


 Computing derivatives.
 Done. [total CPU time: 2s]

 Optimization monitor :
 ----------------------
 Function evaluations : 11
 NL2SOL iteration     : 9

 Current parameters:
 J1 -1.24772040E-01    -5.99107735E-01     1.80434091E+00    -1.88764264E+00
     9.50710395E-01    -2.28312357E-01     2.03743158E-02    -1.13795059E-01
     6.67143504E-03    -3.09909162E-01     4.99784507E-01    -4.15411137E-01
     1.65603184E-01    -2.64079357E-02 J2  1.08196798E+00     8.14046947E-02
     1.22354514E+00    -1.54032855E+00     1.31853672E+00    -5.74993891E-01
     1.08088199E-01 J3 -1.47504187E-01     6.05206438E+00    -1.55951344E+01
    -9.97281876E-01     5.44509982E+00    -2.49133087E+00     3.98898947E+00
    -4.65537071E+00    -1.16571265E+00    -1.70705580E-01     7.22211809E+00
    -6.47495802E+00     8.03069178E+00    -1.34544074E+01    -3.77963715E-01
     1.88269086E+00    -1.90842806E-01     1.57579823E+00     5.30801193E-02
    -7.60071336E+00     1.38983944E+00     2.23005654E+00     5.08991616E-01
    -3.16388497E-01    -2.05560782E-01     5.90500292E-02

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   5.802353E-01 ->   5.787756E-01
           Unreweighted mean energy (a.u.)  :  -3.861772E+00 ->  -3.863590E+00


 Computing derivatives.
 Done. [total CPU time: 2s]

 Optimization monitor :
 ----------------------
 Function evaluations : 12
 NL2SOL iteration     : 10

 Current parameters:
 J1 -1.25541175E-01    -6.11794241E-01     1.61722580E+00    -1.67476164E+00
     8.30534228E-01    -1.94670123E-01     1.66371051E-02    -1.10941062E-01
     1.00126406E-02    -3.12131130E-01     5.00357824E-01    -4.13982985E-01
     1.64575614E-01    -2.61761444E-02 J2  1.07736853E+00     8.18959109E-02
     1.24991707E+00    -1.59220334E+00     1.37247189E+00    -5.99538600E-01
     1.12237448E-01 J3 -1.11832059E-01     5.86215932E+00    -1.51041774E+01
    -9.27037395E-01     5.24268649E+00    -2.40234557E+00     3.83309776E+00
    -4.62837230E+00    -1.16098381E+00    -1.81032720E-01     7.01865149E+00
    -6.41139810E+00     8.10660718E+00    -1.33887583E+01    -4.03704265E-01
     1.88256452E+00    -1.97811489E-01     1.58630221E+00     6.10829632E-02
    -7.53702427E+00     1.36663450E+00     2.20071674E+00     4.98009200E-01
    -3.07892867E-01    -2.03814695E-01     5.94856848E-02

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   5.787756E-01 ->   5.775057E-01
           Unreweighted mean energy (a.u.)  :  -3.863590E+00 ->  -3.865049E+00


 Computing derivatives.
 Done. [total CPU time: 2s]

 NL2SOL return code : 10
 Exceeded OPT_MAXITER iterations.

 Optimization halted: minimum not reached within target accuracy.

 Iterations           : 10
 Function evaluations : 23
 Variance reduced to  : 0.57750570E+00


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

 =========================================================
 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.
  Optimized DTVMC:  1.1420E+00
 Done. [total CPU time: 0s]

 Finding optimal inner loop length (500 additional moves).
  Optimized vmc_decorr_period: 11
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  56.1838
 Acceptance ratio <levels 1-2>     (%)  =  50.7376
 Diffusion constant           (Bohr^2)  = 1.7291E-01
 Correlation time              (steps)  = 1.7415E+01 +- 9.8142E-01
 Efficiency               (au^-2 s^-1)  = 3.9513E+03
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.234811001553
  Standard error                        +/-           0.003185084157

  Kinetic energy KEI (used in Total) (au) =           3.162344332727
  Standard error                        +/-           0.028320212506

  Kinetic energy TI                  (au) =           3.052453296536
  Standard error                        +/-           0.035203563338

  Kinetic energy FISQ                (au) =           2.942562260345
  Standard error                        +/-           0.061576091376

  Potential energy                   (au) =          -7.397155334280
  Standard error                        +/-           0.030065156126

  e-e interaction                    (au) =           1.722185383280
  Standard error                        +/-           0.001673956210

  e-n interaction                    (au) =          -9.119340717560
  Standard error                        +/-           0.030429089988

  Variance of local energy           (au) =           1.009185659809
  Standard error                        +/-           0.011496392846

  Maximum distance from origin       (au) =          10.902497397037


 Time taken in block    : : :        1.4400


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

 Acceptance ratio <level 1>        (%)  =  56.2775
 Acceptance ratio <levels 1-2>     (%)  =  50.8225
 Diffusion constant           (Bohr^2)  = 1.7103E-01
 Correlation time              (steps)  = 1.2318E+01 +- 4.9385E-01
 Efficiency               (au^-2 s^-1)  = 5.8507E+03
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.220455154876
  Standard error                        +/-           0.003129663082

  Kinetic energy KEI (used in Total) (au) =           2.677096966886
  Standard error                        +/-           0.017993884079

  Kinetic energy TI                  (au) =           2.710406942182
  Standard error                        +/-           0.020768425440

  Kinetic energy FISQ                (au) =           2.743716917478
  Standard error                        +/-           0.033143870110

  Potential energy                   (au) =          -6.897552121763
  Standard error                        +/-           0.020012102923

  e-e interaction                    (au) =           1.723209041341
  Standard error                        +/-           0.001714554539

  e-n interaction                    (au) =          -8.620761163104
  Standard error                        +/-           0.020455175750

  Variance of local energy           (au) =           0.963615787941
  Standard error                        +/-           0.010308721237

  Maximum distance from origin       (au) =          11.461159049901


 Time taken in block    : : :        1.4400


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

 Acceptance ratio <level 1>        (%)  =  56.3033
 Acceptance ratio <levels 1-2>     (%)  =  50.8509
 Diffusion constant           (Bohr^2)  = 1.7332E-01
 Correlation time              (steps)  = 1.5035E+01 +- 6.9235E-01
 Efficiency               (au^-2 s^-1)  = 4.3785E+03
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.237661548852
  Standard error                        +/-           0.003371752493

  Kinetic energy KEI (used in Total) (au) =           3.306123121236
  Standard error                        +/-           0.031396318630

  Kinetic energy TI                  (au) =           3.129629939406
  Standard error                        +/-           0.035207870199

  Kinetic energy FISQ                (au) =           2.953136757576
  Standard error                        +/-           0.059447958769

  Potential energy                   (au) =          -7.543784670088
  Standard error                        +/-           0.033365162150

  e-e interaction                    (au) =           1.722753288095
  Standard error                        +/-           0.001718165042

  e-n interaction                    (au) =          -9.266537958183
  Standard error                        +/-           0.033772318895

  Variance of local energy           (au) =           1.062258449133
  Standard error                        +/-           0.011434211612

  Maximum distance from origin       (au) =          11.778241811760


 Time taken in block    : : :        1.4300


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

 Acceptance ratio <level 1>        (%)  =  56.3968
 Acceptance ratio <levels 1-2>     (%)  =  50.9366
 Diffusion constant           (Bohr^2)  = 1.7163E-01
 Correlation time              (steps)  = 1.2187E+01 +- 5.1597E-01
 Efficiency               (au^-2 s^-1)  = 5.9660E+03
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.219269991473
  Standard error                        +/-           0.003049260631

  Kinetic energy KEI (used in Total) (au) =           2.759750644336
  Standard error                        +/-           0.019987462138

  Kinetic energy TI                  (au) =           2.798429160397
  Standard error                        +/-           0.022999853910

  Kinetic energy FISQ                (au) =           2.837107676458
  Standard error                        +/-           0.037758863552

  Potential energy                   (au) =          -6.979020635809
  Standard error                        +/-           0.021798983336

  e-e interaction                    (au) =           1.720704225215
  Standard error                        +/-           0.001698479549

  e-n interaction                    (au) =          -8.699724861024
  Standard error                        +/-           0.022253696714

  Variance of local energy           (au) =           0.942059399404
  Standard error                        +/-           0.009248717195

  Maximum distance from origin       (au) =          11.987101262540


 Time taken in block    : : :        1.4600


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

 Acceptance ratio <level 1>        (%)  =  56.3212
 Acceptance ratio <levels 1-2>     (%)  =  50.8256
 Diffusion constant           (Bohr^2)  = 1.7235E-01
 Correlation time              (steps)  = 1.3217E+01 +- 5.3894E-01
 Efficiency               (au^-2 s^-1)  = 5.0948E+03
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.217218632837
  Standard error                        +/-           0.003116089269

  Kinetic energy KEI (used in Total) (au) =           2.970599456128
  Standard error                        +/-           0.028845250682

  Kinetic energy TI                  (au) =           2.919788309209
  Standard error                        +/-           0.029787247801

  Kinetic energy FISQ                (au) =           2.868977162290
  Standard error                        +/-           0.048470102470

  Potential energy                   (au) =          -7.187818088965
  Standard error                        +/-           0.030325356767

  e-e interaction                    (au) =           1.714107880177
  Standard error                        +/-           0.001676530849

  e-n interaction                    (au) =          -8.901925969142
  Standard error                        +/-           0.030669860482

  Variance of local energy           (au) =           1.010206288604
  Standard error                        +/-           0.024857834959

  Maximum distance from origin       (au) =          11.904658066840


 Time taken in block    : : :        1.4700


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

 Acceptance ratio <level 1>        (%)  =  56.2841
 Acceptance ratio <levels 1-2>     (%)  =  50.8351
 Diffusion constant           (Bohr^2)  = 1.7062E-01
 Correlation time              (steps)  = 1.6183E+01 +- 8.3523E-01
 Efficiency               (au^-2 s^-1)  = 4.0415E+03
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.236548644152
  Standard error                        +/-           0.003248614333

  Kinetic energy KEI (used in Total) (au) =           2.937672942757
  Standard error                        +/-           0.020298452047

  Kinetic energy TI                  (au) =           2.900665779064
  Standard error                        +/-           0.023204873163

  Kinetic energy FISQ                (au) =           2.863658615371
  Standard error                        +/-           0.037492985788

  Potential energy                   (au) =          -7.174221586909
  Standard error                        +/-           0.022467383651

  e-e interaction                    (au) =           1.722683545975
  Standard error                        +/-           0.001704780001

  e-n interaction                    (au) =          -8.896905132884
  Standard error                        +/-           0.022991771009

  Variance of local energy           (au) =           1.026166118903
  Standard error                        +/-           0.012362140501

  Maximum distance from origin       (au) =          11.377853588319


 Time taken in block    : : :        1.4900


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

 Acceptance ratio <level 1>        (%)  =  56.2320
 Acceptance ratio <levels 1-2>     (%)  =  50.7891
 Diffusion constant           (Bohr^2)  = 1.7027E-01
 Correlation time              (steps)  = 1.5386E+01 +- 7.0442E-01
 Efficiency               (au^-2 s^-1)  = 4.0321E+03
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.252678553479
  Standard error                        +/-           0.003270239068

  Kinetic energy KEI (used in Total) (au) =           3.221407538197
  Standard error                        +/-           0.024049418407

  Kinetic energy TI                  (au) =           3.092106957434
  Standard error                        +/-           0.030088743440

  Kinetic energy FISQ                (au) =           2.962806376670
  Standard error                        +/-           0.051555403012

  Potential energy                   (au) =          -7.474086091676
  Standard error                        +/-           0.026080531277

  e-e interaction                    (au) =           1.722131611455
  Standard error                        +/-           0.001750285953

  e-n interaction                    (au) =          -9.196217703130
  Standard error                        +/-           0.026529440604

  Variance of local energy           (au) =           1.067497896385
  Standard error                        +/-           0.014768051660

  Maximum distance from origin       (au) =          11.439712023927


 Time taken in block    : : :        1.5100


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

 Acceptance ratio <level 1>        (%)  =  56.2939
 Acceptance ratio <levels 1-2>     (%)  =  50.8044
 Diffusion constant           (Bohr^2)  = 1.7046E-01
 Correlation time              (steps)  = 1.4976E+01 +- 6.9299E-01
 Efficiency               (au^-2 s^-1)  = 3.9134E+03
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.239122724802
  Standard error                        +/-           0.003227544720

  Kinetic energy KEI (used in Total) (au) =           3.177603111846
  Standard error                        +/-           0.030521092241

  Kinetic energy TI                  (au) =           3.076010741760
  Standard error                        +/-           0.043020737764

  Kinetic energy FISQ                (au) =           2.974418371674
  Standard error                        +/-           0.077745396237

  Potential energy                   (au) =          -7.416725836649
  Standard error                        +/-           0.032240870312

  e-e interaction                    (au) =           1.728503487981
  Standard error                        +/-           0.001776774654

  e-n interaction                    (au) =          -9.145229324630
  Standard error                        +/-           0.032621411131

  Variance of local energy           (au) =           1.027870677495
  Standard error                        +/-           0.012342001827

  Maximum distance from origin       (au) =          11.106434830648


 Time taken in block    : : :        1.6600


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

 Acceptance ratio <level 1>        (%)  =  56.3040
 Acceptance ratio <levels 1-2>     (%)  =  50.8505
 Diffusion constant           (Bohr^2)  = 1.7108E-01
 Correlation time              (steps)  = 1.4725E+01 +- 6.4340E-01
 Efficiency               (au^-2 s^-1)  = 3.9192E+03
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.231786389584
  Standard error                        +/-           0.003142205084

  Kinetic energy KEI (used in Total) (au) =           2.852565720598
  Standard error                        +/-           0.019230686895

  Kinetic energy TI                  (au) =           2.824853797625
  Standard error                        +/-           0.021776710149

  Kinetic energy FISQ                (au) =           2.797141874651
  Standard error                        +/-           0.034576917539

  Potential energy                   (au) =          -7.084352110182
  Standard error                        +/-           0.021397070999

  e-e interaction                    (au) =           1.718169594970
  Standard error                        +/-           0.001715147829

  e-n interaction                    (au) =          -8.802521705152
  Standard error                        +/-           0.021831865573

  Variance of local energy           (au) =           0.984545470311
  Standard error                        +/-           0.012593435991

  Maximum distance from origin       (au) =          11.228164352773


 Time taken in block    : : :        1.7600


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

 Acceptance ratio <level 1>        (%)  =  56.4001
 Acceptance ratio <levels 1-2>     (%)  =  50.9333
 Diffusion constant           (Bohr^2)  = 1.7067E-01
 Correlation time              (steps)  = 1.3133E+01 +- 5.6618E-01
 Efficiency               (au^-2 s^-1)  = 4.7417E+03
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.236331629377
  Standard error                        +/-           0.003178979730

  Kinetic energy KEI (used in Total) (au) =           2.762408212359
  Standard error                        +/-           0.017491027021

  Kinetic energy TI                  (au) =           2.942224647811
  Standard error                        +/-           0.035322579772

  Kinetic energy FISQ                (au) =           3.122041083264
  Standard error                        +/-           0.066349500375

  Potential energy                   (au) =          -6.998739841736
  Standard error                        +/-           0.019752707256

  e-e interaction                    (au) =           1.719514441536
  Standard error                        +/-           0.001680115666

  e-n interaction                    (au) =          -8.718254283272
  Standard error                        +/-           0.020182223319

  Variance of local energy           (au) =           0.997390634574
  Standard error                        +/-           0.009594481192

  Maximum distance from origin       (au) =          11.823550119234


 Time taken in block    : : :        1.6100

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -4.232588427099 +/- 0.001009803952      No correction
 -4.232588427099 +/- 0.003839579679      Correlation time method
 -4.232588427099 +/- 0.004043317877      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.009079638256 +- 0.012553991252

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


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

 =========================================
 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 -8.2279403112064546 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                51
 No. of configurations (C)      :            100000
 ---------------------------------------------------
 Configuration storage          :          1.14 MiB
 Vectors of size C              :          1.71 MiB
 Matrices of size P^2           :           126 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          2.98 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 J1  3.0000000E+00*     3.0000000E+00*    -1.25541175E-01    -6.11794241E-01
     1.61722580E+00    -1.67476164E+00     8.30534228E-01    -1.94670123E-01
     1.66371051E-02    -1.10941062E-01     1.00126406E-02    -3.12131130E-01
     5.00357824E-01    -4.13982985E-01     1.64575614E-01    -2.61761444E-02
 J2  3.0000000E+00*     1.07736853E+00     8.18959109E-02     1.24991707E+00
    -1.59220334E+00     1.37247189E+00    -5.99538600E-01     1.12237448E-01
 J3  3.0000000E+00*    -1.11832059E-01     5.86215932E+00    -1.51041774E+01
    -9.27037395E-01     5.24268649E+00    -2.40234557E+00     3.83309776E+00
    -4.62837230E+00    -1.16098381E+00    -1.81032720E-01     7.01865149E+00
    -6.41139810E+00     8.10660718E+00    -1.33887583E+01    -4.03704265E-01
     1.88256452E+00    -1.97811489E-01     1.58630221E+00     6.10829632E-02
    -7.53702427E+00     1.36663450E+00     2.20071674E+00     4.98009200E-01
    -3.07892867E-01    -2.03814695E-01     5.94856848E-02
    [*] : shallow parameters

                      Energy (a.u.) : -4.2334377801202319
                       Error (a.u.) : 3.1579315293850017E-003
                    Variance (a.u.) : 0.99725315442838969

 Computing derivatives.
 Done. [total CPU time: 3s]

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

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

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 J1  2.54950586E+00     2.90644734E+00     1.01054894E-02    -4.65003457E-01
     1.69405931E+00    -1.63776548E+00     8.47581474E-01    -1.86981623E-01
     2.00729595E-02    -7.43263324E-02     6.42002606E-02    -2.80379640E-01
     5.16572371E-01    -4.06357162E-01     1.68002652E-01    -2.46682399E-02
 J2  3.02189487E+00     1.14275907E+00     9.29168342E-02     1.25092384E+00
    -1.59143920E+00     1.37361055E+00    -5.98517366E-01     1.12943024E-01
 J3  3.00128407E+00     2.96766372E-02     5.95723617E+00    -1.50348774E+01
    -8.59152691E-01     5.26043219E+00    -2.38700561E+00     3.76159765E+00
    -4.45448992E+00    -1.18185331E+00    -1.16737821E-01     7.07751260E+00
    -6.38234248E+00     8.12859804E+00    -1.33793671E+01    -3.94778400E-01
     1.88525244E+00    -1.94937031E-01     1.60558539E+00     7.81388225E-02
    -7.50979767E+00     1.37595084E+00     2.20594922E+00     5.01225876E-01
    -3.05272342E-01    -2.02871971E-01     6.05275252E-02

                      Energy (a.u.) : -4.5374178543661543
                       Error (a.u.) : 6.0177712194243640E-003
                    Variance (a.u.) : 3.6213570449332204

 Computing derivatives.
 Done. [total CPU time: 4s]

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

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

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 J1  2.55784784E+00     2.90248682E+00     1.72440067E-02    -4.55178387E-01
     1.70054148E+00    -1.63378425E+00     8.49933589E-01    -1.85627334E-01
     2.08360060E-02    -7.27696937E-02     6.65215019E-02    -2.78968101E-01
     5.17334900E-01    -4.05970396E-01     1.68193073E-01    -2.45756766E-02
 J2  3.02319443E+00     1.14586724E+00     9.36858250E-02     1.25124835E+00
    -1.59117926E+00     1.37381186E+00    -5.98383964E-01     1.13021289E-01
 J3  3.00290242E+00     3.50599450E-02     5.96101943E+00    -1.50313188E+01
    -8.56323888E-01     5.26154913E+00    -2.38570268E+00     3.75877412E+00
    -4.44705376E+00    -1.18363602E+00    -1.14217323E-01     7.07995880E+00
    -6.38111079E+00     8.12968351E+00    -1.33787390E+01    -3.94350646E-01
     1.88545747E+00    -1.94686507E-01     1.60624636E+00     7.88517351E-02
    -7.50849113E+00     1.37643991E+00     2.20620643E+00     5.01458559E-01
    -3.05135579E-01    -2.02797337E-01     6.06173127E-02

                      Energy (a.u.) : -4.5511218038052759
                       Error (a.u.) : 6.4173264515218608E-003
                    Variance (a.u.) : 4.1182078785402156

 Computing derivatives.
 Done. [total CPU time: 4s]

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

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

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 J1  2.56500888E+00     2.89879470E+00     2.42775888E-02    -4.45706408E-01
     1.70669904E+00    -1.63004544E+00     8.52126905E-01    -1.84368126E-01
     2.15456772E-02    -7.12124475E-02     6.88184749E-02    -2.77580969E-01
     5.18079987E-01    -4.05593716E-01     1.68378517E-01    -2.44852497E-02
 J2  3.02449244E+00     1.14895821E+00     9.44166779E-02     1.25155195E+00
    -1.59092680E+00     1.37401236E+00    -5.98249244E-01     1.13100998E-01
 J3  3.00442620E+00     4.03736389E-02     5.96472451E+00    -1.50279487E+01
    -8.53550376E-01     5.26261014E+00    -2.38446002E+00     3.75600031E+00
    -4.43959638E+00    -1.18575071E+00    -1.11768423E-01     7.08235084E+00
    -6.37991389E+00     8.13073950E+00    -1.33781380E+01    -3.93931959E-01
     1.88565608E+00    -1.94441488E-01     1.60679607E+00     7.95450019E-02
    -7.50721902E+00     1.37689551E+00     2.20645726E+00     5.01683570E-01
    -3.05001431E-01    -2.02724308E-01     6.07059268E-02

                      Energy (a.u.) : -4.5640812587069908
                       Error (a.u.) : 6.8679772522427318E-003
                    Variance (a.u.) : 4.7169111537323625

 Computing derivatives.
 Done. [total CPU time: 4s]

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

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

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 J1  2.57127993E+00     2.89537189E+00     3.12173060E-02    -4.36552708E-01
     1.71256550E+00    -1.62652250E+00     8.54180051E-01    -1.83192012E-01
     2.22092171E-02    -6.96537797E-02     7.10933756E-02    -2.76216575E-01
     5.18808672E-01    -4.05226557E-01     1.68559259E-01    -2.43968336E-02
 J2  3.02579007E+00     1.15203327E+00     9.51127608E-02     1.25183679E+00
    -1.59068076E+00     1.37421251E+00    -5.98113059E-01     1.13182184E-01
 J3  3.00586761E+00     4.56225944E-02     5.96835710E+00    -1.50247512E+01
    -8.50827891E-01     5.26362047E+00    -2.38327119E+00     3.75327267E+00
    -4.43211909E+00    -1.18817953E+00    -1.09386251E-01     7.08469276E+00
    -6.37874917E+00     8.13176856E+00    -1.33775614E+01    -3.93521512E-01
     1.88584903E+00    -1.94201170E-01     1.60724154E+00     8.02200712E-02
    -7.50597848E+00     1.37732023E+00     2.20670229E+00     5.01901757E-01
    -3.04869622E-01    -2.02652658E-01     6.07935983E-02

                      Energy (a.u.) : -4.5762687172513266
                       Error (a.u.) : 7.3754907083389823E-003
                    Variance (a.u.) : 5.4397863188794666

 Computing derivatives.
 Done. [total CPU time: 4s]

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

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

 Optimization monitor :
 ----------------------
 After iteration : 5
 Parameters:
 J1  2.57686021E+00     2.89221639E+00     3.80719063E-02    -4.27689341E-01
     1.71816779E+00    -1.62319413E+00     8.56107869E-01    -1.82089512E-01
     2.28322990E-02    -6.80929235E-02     7.33481060E-02    -2.74873492E-01
     5.19521849E-01    -4.04868428E-01     1.68735543E-01    -2.43103172E-02
 J2  3.02708838E+00     1.15509374E+00     9.57772222E-02     1.25210483E+00
    -1.59044016E+00     1.37441268E+00    -5.97975283E-01     1.13264877E-01
 J3  3.00723698E+00     5.08114412E-02     5.97192250E+00    -1.50217117E+01
    -8.48152492E-01     5.26458489E+00    -2.38213043E+00     3.75058789E+00
    -4.42462281E+00    -1.19090424E+00    -1.07066165E-01     7.08698834E+00
    -6.37761416E+00     8.13277308E+00    -1.33770069E+01    -3.93118536E-01
     1.88603699E+00    -1.93964831E-01     1.60758970E+00     8.08783077E-02
    -7.50476679E+00     1.37771660E+00     2.20694205E+00     5.02113905E-01
    -3.04739896E-01    -2.02582181E-01     6.08805351E-02

                      Energy (a.u.) : -4.5876784601031080
                       Error (a.u.) : 7.9460085534445203E-003
                    Variance (a.u.) : 6.3139051931413475

 Computing derivatives.
 Done. [total CPU time: 4s]

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

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

 Optimization monitor :
 ----------------------
 After iteration : 6
 Parameters:
 J1  2.58770186E+00     2.88574245E+00     5.32117657E-02    -4.08856987E-01
     1.72973311E+00    -1.61648390E+00     8.59939964E-01    -1.79905964E-01
     2.40720386E-02    -6.46033326E-02     7.82843396E-02    -2.71976140E-01
     5.21040918E-01    -4.04111527E-01     1.69107816E-01    -2.41265012E-02
 J2  3.02996174E+00     1.16180549E+00     9.70859607E-02     1.25260208E+00
    -1.58994655E+00     1.37484755E+00    -5.97667407E-01     1.13452697E-01
 J3  3.01009290E+00     6.21718844E-02     5.97959096E+00    -1.50157482E+01
    -8.42388905E-01     5.26648588E+00    -2.37986791E+00     3.74477253E+00
    -4.40772010E+00    -1.19844454E+00    -1.02167595E-01     7.09190316E+00
    -6.37522105E+00     8.13488704E+00    -1.33758952E+01    -3.92256896E-01
     1.88642533E+00    -1.93466069E-01     1.60787744E+00     8.22686592E-02
    -7.50221206E+00     1.37844850E+00     2.20744981E+00     5.02550180E-01
    -3.04461853E-01    -2.02433203E-01     6.10677219E-02

                      Energy (a.u.) : -4.6101438411452973
                       Error (a.u.) : 9.4633493049050589E-003
                    Variance (a.u.) : 8.9554980066647083

 Computing derivatives.
 Done. [total CPU time: 4s]

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

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

 Optimization monitor :
 ----------------------
 After iteration : 7
 Parameters:
 J1  2.59185452E+00     2.88340382E+00     5.98317567E-02    -4.00786403E-01
     1.73462310E+00    -1.61367291E+00     8.61539587E-01    -1.78993052E-01
     2.45927750E-02    -6.30314071E-02     8.04867787E-02    -2.70691480E-01
     5.21710826E-01    -4.03778696E-01     1.69271677E-01    -2.40451923E-02
 J2  3.03126898E+00     1.16482644E+00     9.76690238E-02     1.25282915E+00
    -1.58971686E+00     1.37505052E+00    -5.97523630E-01     1.13540432E-01
 J3  3.01128571E+00     6.71932827E-02     5.98297184E+00    -1.50131237E+01
    -8.39841333E-01     5.26733336E+00    -2.37884391E+00     3.74220612E+00
    -4.40017463E+00    -1.20200090E+00    -1.00018980E-01     7.09407250E+00
    -6.37416652E+00     8.13582763E+00    -1.33753958E+01    -3.91873206E-01
     1.88660169E+00    -1.93237765E-01     1.60795696E+00     8.28811319E-02
    -7.50107608E+00     1.37876975E+00     2.20767601E+00     5.02748000E-01
    -3.04337234E-01    -2.02365147E-01     6.11536635E-02

                      Energy (a.u.) : -4.6188113357638105
                       Error (a.u.) : 1.0281307940314208E-002
                    Variance (a.u.) : 10.570529296356799

 Computing derivatives.
 Done. [total CPU time: 4s]

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

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

 Optimization monitor :
 ----------------------
 After iteration : 8
 Parameters:
 J1  2.59571102E+00     2.88130198E+00     6.63914785E-02    -3.92924304E-01
     1.73932673E+00    -1.61099599E+00     8.63055261E-01    -1.78127883E-01
     2.50881987E-02    -6.14545525E-02     8.26763024E-02    -2.69422622E-01
     5.22368693E-01    -4.03452988E-01     1.69432026E-01    -2.39653508E-02
 J2  3.03258055E+00     1.16783717E+00     9.82310939E-02     1.25304604E+00
    -1.58948931E+00     1.37525486E+00    -5.97377811E-01     1.13629783E-01
 J3  3.01243503E+00     7.21696314E-02     5.98630298E+00    -1.50106089E+01
    -8.37327905E-01     5.26815057E+00    -2.37784907E+00     3.73967164E+00
    -4.39261367E+00    -1.20579665E+00    -9.79174652E-02     7.09620777E+00
    -6.37313375E+00     8.13675134E+00    -1.33749106E+01    -3.91494510E-01
     1.88677525E+00    -1.93011111E-01     1.60796095E+00     8.34811841E-02
    -7.49996026E+00     1.37907059E+00     2.20789868E+00     5.02942291E-01
    -3.04213877E-01    -2.02297599E-01     6.12395400E-02

                      Energy (a.u.) : -4.6265450243861483
                       Error (a.u.) : 1.1190050125755913E-002
                    Variance (a.u.) : 12.521722181692990

 Computing derivatives.
 Done. [total CPU time: 4s]

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

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

 Optimization monitor :
 ----------------------
 After iteration : 9
 Parameters:
 J1  2.59931661E+00     2.87942668E+00     7.28950034E-02    -3.85256774E-01
     1.74385716E+00    -1.60844299E+00     8.64493813E-01    -1.77306264E-01
     2.55607172E-02    -5.98722117E-02     8.48543310E-02    -2.68168484E-01
     5.23015206E-01    -4.03134015E-01     1.69589062E-01    -2.38868841E-02
 J2  3.03389714E+00     1.17083857E+00     9.87742722E-02     1.25325403E+00
    -1.58926330E+00     1.37546082E+00    -5.97229872E-01     1.13720767E-01
 J3  3.01354540E+00     7.71038530E-02     5.98958771E+00    -1.50081948E+01
    -8.34846161E-01     5.26894049E+00    -2.37687987E+00     3.73716702E+00
    -4.38503791E+00    -1.20982093E+00    -9.58601890E-02     7.09831131E+00
    -6.37212124E+00     8.13765962E+00    -1.33744381E+01    -3.91120345E-01
     1.88694642E+00    -1.92785685E-01     1.60789358E+00     8.40696521E-02
    -7.49886296E+00     1.37935250E+00     2.20811813E+00     5.03133516E-01
    -3.04091630E-01    -2.02230439E-01     6.13254713E-02

                      Energy (a.u.) : -4.6333169897411794
                       Error (a.u.) : 1.2196149718403002E-002
                    Variance (a.u.) : 14.874606795370163

 Computing derivatives.
 Done. [total CPU time: 4s]

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

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

 Optimization monitor :
 ----------------------
 After iteration : 10
 Parameters:
 J1  2.60270755E+00     2.87776723E+00     7.93460582E-02    -3.77771200E-01
     1.74822625E+00    -1.60600485E+00     8.65861322E-01    -1.76524478E-01
     2.60124517E-02    -5.82838391E-02     8.70222284E-02    -2.66928003E-01
     5.23651061E-01    -4.02821382E-01     1.69742989E-01    -2.38096971E-02
 J2  3.03521940E+00     1.17383152E+00     9.93005184E-02     1.25345428E+00
    -1.58903827E+00     1.37566861E+00    -5.97079744E-01     1.13813400E-01
 J3  3.01462075E+00     8.19987542E-02     5.99282919E+00    -1.50058729E+01
    -8.32393806E-01     5.26970581E+00    -2.37593310E+00     3.73469028E+00
    -4.37744805E+00    -1.21406388E+00    -9.38444763E-02     7.10038527E+00
    -6.37112759E+00     8.13855378E+00    -1.33739771E+01    -3.90750288E-01
     1.88711556E+00    -1.92561113E-01     1.60775869E+00     8.46473114E-02
    -7.49778273E+00     1.37961684E+00     2.20833466E+00     5.03322087E-01
    -3.03970354E-01    -2.02163558E-01     6.14115626E-02

                      Energy (a.u.) : -4.6390939172817829
                       Error (a.u.) : 1.3305411845296084E-002
                    Variance (a.u.) : 17.703398437294538

 Exceeded maximum number of iterations.


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

 =========================================================
 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.
  Optimized DTVMC:  5.8110E-01
 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.
  Geminals - gradient: optimal, Laplacian: optimal.
  Jastrow factor (gjastrow) - gradient: optimal, Laplacian: optimal.
 End of report.

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  62.9928
 Acceptance ratio <levels 1-2>     (%)  =  50.0945
 Diffusion constant           (Bohr^2)  = 8.5863E-02
 Correlation time              (steps)  = 5.1090E+00 +- 1.2980E-01
 Efficiency               (au^-2 s^-1)  = 4.2739E+03
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.655777514802
  Standard error                        +/-           0.004374535572

  Kinetic energy KEI (used in Total) (au) =           5.566252329365
  Standard error                        +/-           0.039483526833

  Kinetic energy TI                  (au) =           5.483170757823
  Standard error                        +/-           0.041854503515

  Kinetic energy FISQ                (au) =           5.400089186281
  Standard error                        +/-           0.068972179657

  Potential energy                   (au) =         -10.222029844168
  Standard error                        +/-           0.040850969743

  e-e interaction                    (au) =           2.301403625780
  Standard error                        +/-           0.002839860423

  e-n interaction                    (au) =         -12.523433469948
  Standard error                        +/-           0.041602366420

  Variance of local energy           (au) =           1.876956241464
  Standard error                        +/-           0.023574495974

  Maximum distance from origin       (au) =          11.506757393435


 Time taken in block    : : :        2.4400


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

 Acceptance ratio <level 1>        (%)  =  58.9154
 Acceptance ratio <levels 1-2>     (%)  =  46.6782
 Diffusion constant           (Bohr^2)  = 8.7047E-02
 Correlation time              (steps)  = 2.1772E+02 +- 2.7329E+02
 Efficiency               (au^-2 s^-1)  = 1.0001E+02
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.558171751959
  Standard error                        +/-           0.004383816497

  Kinetic energy KEI (used in Total) (au) =           5.081497269542
  Standard error                        +/-           0.031283148615

  Kinetic energy TI                  (au) =           5.197143587122
  Standard error                        +/-           0.044682037428

  Kinetic energy FISQ                (au) =           5.312789904703
  Standard error                        +/-           0.079985183774

  Potential energy                   (au) =          -9.639669021501
  Standard error                        +/-           0.032774258866

  e-e interaction                    (au) =           2.254151751833
  Standard error                        +/-           0.002820372828

  e-n interaction                    (au) =         -11.893820773334
  Standard error                        +/-           0.033808102418

  Variance of local energy           (au) =           1.889878775601
  Standard error                        +/-           0.043707339297

  Maximum distance from origin       (au) =          10.485758159463


 Time taken in block    : : :        2.4300


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

 Acceptance ratio <level 1>        (%)  =  55.0578
 Acceptance ratio <levels 1-2>     (%)  =  43.6272
 Diffusion constant           (Bohr^2)  = 8.6672E-02
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = 2.5158E+04
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.460287238424
  Standard error                        +/-           0.004083486312

  Kinetic energy KEI (used in Total) (au) =           4.987653788790
  Standard error                        +/-           0.037348667653

  Kinetic energy TI                  (au) =           5.254013376336
  Standard error                        +/-           0.104408917101

  Kinetic energy FISQ                (au) =           5.520372963882
  Standard error                        +/-           0.204791547549

  Potential energy                   (au) =          -9.447941027213
  Standard error                        +/-           0.038367787245

  e-e interaction                    (au) =           2.192912951474
  Standard error                        +/-           0.002841842950

  e-n interaction                    (au) =         -11.640853978687
  Standard error                        +/-           0.039191669563

  Variance of local energy           (au) =           1.705938418119
  Standard error                        +/-           0.059507723208

  Maximum distance from origin       (au) =          11.200638283394


 Time taken in block    : : :        2.3300


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

 Acceptance ratio <level 1>        (%)  =  55.1568
 Acceptance ratio <levels 1-2>     (%)  =  43.7631
 Diffusion constant           (Bohr^2)  = 8.6884E-02
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = 2.5220E+04
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.464172593337
  Standard error                        +/-           0.004075584998

  Kinetic energy KEI (used in Total) (au) =           4.645145662623
  Standard error                        +/-           0.026713351072

  Kinetic energy TI                  (au) =           4.912845562337
  Standard error                        +/-           0.032568829789

  Kinetic energy FISQ                (au) =           5.180545462051
  Standard error                        +/-           0.055193979082

  Potential energy                   (au) =          -9.109318255960
  Standard error                        +/-           0.028357732583

  e-e interaction                    (au) =           2.179576908157
  Standard error                        +/-           0.002641918057

  e-n interaction                    (au) =         -11.288895164117
  Standard error                        +/-           0.029344212947

  Variance of local energy           (au) =           1.652143275016
  Standard error                        +/-           0.032377256195

  Maximum distance from origin       (au) =          12.153007984403


 Time taken in block    : : :        2.4000


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

 Acceptance ratio <level 1>        (%)  =  55.0465
 Acceptance ratio <levels 1-2>     (%)  =  43.6480
 Diffusion constant           (Bohr^2)  = 8.7244E-02
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = 2.6647E+04
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.455603545778
  Standard error                        +/-           0.004041569164

  Kinetic energy KEI (used in Total) (au) =           4.668479900599
  Standard error                        +/-           0.026688295149

  Kinetic energy TI                  (au) =           4.906381273948
  Standard error                        +/-           0.043092856112

  Kinetic energy FISQ                (au) =           5.144282647298
  Standard error                        +/-           0.078827045663

  Potential energy                   (au) =          -9.124083446377
  Standard error                        +/-           0.028269099083

  e-e interaction                    (au) =           2.187487222162
  Standard error                        +/-           0.002626679557

  e-n interaction                    (au) =         -11.311570668539
  Standard error                        +/-           0.029271683784

  Variance of local energy           (au) =           1.596953078765
  Standard error                        +/-           0.018077907661

  Maximum distance from origin       (au) =          11.010535580798


 Time taken in block    : : :        2.3500


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

 Acceptance ratio <level 1>        (%)  =  55.1938
 Acceptance ratio <levels 1-2>     (%)  =  43.8578
 Diffusion constant           (Bohr^2)  = 8.5538E-02
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = 2.6715E+04
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.449107924214
  Standard error                        +/-           0.003988169631

  Kinetic energy KEI (used in Total) (au) =           4.867404940328
  Standard error                        +/-           0.031362794475

  Kinetic energy TI                  (au) =           4.981608436660
  Standard error                        +/-           0.033494356384

  Kinetic energy FISQ                (au) =           5.095811932993
  Standard error                        +/-           0.054536580070

  Potential energy                   (au) =          -9.316512864542
  Standard error                        +/-           0.032614762434

  e-e interaction                    (au) =           2.178233892971
  Standard error                        +/-           0.002733163272

  e-n interaction                    (au) =         -11.494746757513
  Standard error                        +/-           0.033608473953

  Variance of local energy           (au) =           1.620457847391
  Standard error                        +/-           0.022069011831

  Maximum distance from origin       (au) =          11.229558780035


 Time taken in block    : : :        2.3100


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

 Acceptance ratio <level 1>        (%)  =  55.0293
 Acceptance ratio <levels 1-2>     (%)  =  43.6292
 Diffusion constant           (Bohr^2)  = 8.6593E-02
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = 2.4901E+04
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.464727608389
  Standard error                        +/-           0.004050120954

  Kinetic energy KEI (used in Total) (au) =           4.939677666915
  Standard error                        +/-           0.030560505628

  Kinetic energy TI                  (au) =           5.179655250622
  Standard error                        +/-           0.054443797419

  Kinetic energy FISQ                (au) =           5.419632834329
  Standard error                        +/-           0.102013766941

  Potential energy                   (au) =          -9.404405275304
  Standard error                        +/-           0.031903857047

  e-e interaction                    (au) =           2.187690491842
  Standard error                        +/-           0.002642003378

  e-n interaction                    (au) =         -11.592095767146
  Standard error                        +/-           0.032744022040

  Variance of local energy           (au) =           1.659451218658
  Standard error                        +/-           0.021598502813

  Maximum distance from origin       (au) =          10.766040997567


 Time taken in block    : : :        2.4200


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

 Acceptance ratio <level 1>        (%)  =  55.0797
 Acceptance ratio <levels 1-2>     (%)  =  43.6573
 Diffusion constant           (Bohr^2)  = 8.6625E-02
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = 2.4947E+04
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.460902010913
  Standard error                        +/-           0.004034197004

  Kinetic energy KEI (used in Total) (au) =           4.936706595624
  Standard error                        +/-           0.041486903937

  Kinetic energy TI                  (au) =           5.114784789445
  Standard error                        +/-           0.062161856153

  Kinetic energy FISQ                (au) =           5.292862983266
  Standard error                        +/-           0.114952082758

  Potential energy                   (au) =          -9.397608606536
  Standard error                        +/-           0.042366106739

  e-e interaction                    (au) =           2.186336088404
  Standard error                        +/-           0.002624574748

  e-n interaction                    (au) =         -11.583944694941
  Standard error                        +/-           0.043037213989

  Variance of local energy           (au) =           1.656416039756
  Standard error                        +/-           0.024911351747

  Maximum distance from origin       (au) =          11.889658352039


 Time taken in block    : : :        2.4200


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

 Acceptance ratio <level 1>        (%)  =  55.1260
 Acceptance ratio <levels 1-2>     (%)  =  43.8009
 Diffusion constant           (Bohr^2)  = 8.7349E-02
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = 2.5628E+04
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.464381950224
  Standard error                        +/-           0.004121193356

  Kinetic energy KEI (used in Total) (au) =           5.045866141405
  Standard error                        +/-           0.033755670044

  Kinetic energy TI                  (au) =           5.126217502244
  Standard error                        +/-           0.034561478896

  Kinetic energy FISQ                (au) =           5.206568863083
  Standard error                        +/-           0.056056235338

  Potential energy                   (au) =          -9.510248091629
  Standard error                        +/-           0.035158024879

  e-e interaction                    (au) =           2.179642157656
  Standard error                        +/-           0.002685350992

  e-n interaction                    (au) =         -11.689890249285
  Standard error                        +/-           0.036015051663

  Variance of local energy           (au) =           1.681856829136
  Standard error                        +/-           0.029971217325

  Maximum distance from origin       (au) =          11.047127048866


 Time taken in block    : : :        2.3200


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

 Acceptance ratio <level 1>        (%)  =  55.1906
 Acceptance ratio <levels 1-2>     (%)  =  43.8478
 Diffusion constant           (Bohr^2)  = 8.5145E-02
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = 2.6450E+04
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.446229541300
  Standard error                        +/-           0.004095304062

  Kinetic energy KEI (used in Total) (au) =           4.476839675591
  Standard error                        +/-           0.026860828320

  Kinetic energy TI                  (au) =           4.827463426668
  Standard error                        +/-           0.045661156099

  Kinetic energy FISQ                (au) =           5.178087177746
  Standard error                        +/-           0.084395412494

  Potential energy                   (au) =          -8.923069216891
  Standard error                        +/-           0.028363537449

  e-e interaction                    (au) =           2.164618615561
  Standard error                        +/-           0.002629477777

  e-n interaction                    (au) =         -11.087687832452
  Standard error                        +/-           0.029255148159

  Variance of local energy           (au) =           1.608809562085
  Standard error                        +/-           0.023897333584

  Maximum distance from origin       (au) =          11.813771081425


 Time taken in block    : : :        2.3500

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -4.487936167934 +/- 0.001306588612      No correction
 -4.487936167934 +/- 0.006056012565      Correlation time method
 -4.487936167934 +/- 0.005496251660      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 1.694886128599 +- 0.033093425470

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


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

 =========================================
 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 -10.061001289309605 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                51
 No. of configurations (C)      :            100000
 ---------------------------------------------------
 Configuration storage          :          1.14 MiB
 Vectors of size C              :          1.71 MiB
 Matrices of size P^2           :           126 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          2.98 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 J1  2.6027075E+00*     2.8777672E+00*     7.93460582E-02    -3.77771200E-01
     1.74822625E+00    -1.60600485E+00     8.65861322E-01    -1.76524478E-01
     2.60124517E-02    -5.82838391E-02     8.70222284E-02    -2.66928003E-01
     5.23651061E-01    -4.02821382E-01     1.69742989E-01    -2.38096971E-02
 J2  3.0352194E+00*     1.17383152E+00     9.93005184E-02     1.25345428E+00
    -1.58903827E+00     1.37566861E+00    -5.97079744E-01     1.13813400E-01
 J3  3.0146207E+00*     8.19987542E-02     5.99282919E+00    -1.50058729E+01
    -8.32393806E-01     5.26970581E+00    -2.37593310E+00     3.73469028E+00
    -4.37744805E+00    -1.21406388E+00    -9.38444763E-02     7.10038527E+00
    -6.37112759E+00     8.13855378E+00    -1.33739771E+01    -3.90750288E-01
     1.88711556E+00    -1.92561113E-01     1.60775869E+00     8.46473114E-02
    -7.49778273E+00     1.37961684E+00     2.20833466E+00     5.03322087E-01
    -3.03970354E-01    -2.02163558E-01     6.14115626E-02
    [*] : shallow parameters

                      Energy (a.u.) : -4.4883841868812304
                       Error (a.u.) : 4.4055406429203744E-003
                    Variance (a.u.) : 1.9408788356423265

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

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

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 8s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 J1  2.62673589E+00     2.81457719E+00     1.79276748E-01    -2.75794844E-01
     1.79622560E+00    -1.58694526E+00     8.72885363E-01    -1.73632754E-01
     2.76218232E-02    -2.70696108E-02     1.31155110E-01    -2.41304883E-01
     5.36895852E-01    -3.96321544E-01     1.72916757E-01    -2.22274982E-02
 J2  3.05211301E+00     1.20856972E+00     1.07521655E-01     1.25773155E+00
    -1.58468287E+00     1.37964104E+00    -5.94088361E-01     1.15755401E-01
 J3  3.02100596E+00     1.16388632E-01     6.01028771E+00    -1.50342771E+01
    -8.18267500E-01     5.25886265E+00    -2.39145625E+00     3.71936202E+00
    -4.29286378E+00    -1.33889818E+00    -8.50360766E-02     7.11158237E+00
    -6.36772365E+00     8.14028252E+00    -1.33787690E+01    -3.89026984E-01
     1.88601541E+00    -1.93427395E-01     1.58319926E+00     8.69499745E-02
    -7.49449050E+00     1.37323222E+00     2.20901206E+00     5.02071567E-01
    -3.03440759E-01    -2.02344303E-01     6.14105337E-02

                      Energy (a.u.) : -4.6420262456278243
                       Error (a.u.) : 6.0571004530169626E-003
                    Variance (a.u.) : 3.6688465897938287

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

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

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 8s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 J1  2.64379969E+00     2.81657205E+00     2.54232863E-01    -2.10880402E-01
     1.82030741E+00    -1.58106661E+00     8.73527154E-01    -1.73483371E-01
     2.81945077E-02     2.54313788E-05     1.65958740E-01    -2.22629792E-01
     5.45804703E-01    -3.92160139E-01     1.74992382E-01    -2.10854130E-02
 J2  3.06831055E+00     1.23988341E+00     1.15835189E-01     1.26246878E+00
    -1.58009365E+00     1.38365152E+00    -5.91123611E-01     1.17672021E-01
 J3  3.02718446E+00     1.44416388E-01     6.02394506E+00    -1.50593960E+01
    -8.06944924E-01     5.24986043E+00    -2.40352603E+00     3.70715010E+00
    -4.22000939E+00    -1.43387949E+00    -7.79756501E-02     7.12070708E+00
    -6.36494962E+00     8.14235624E+00    -1.33820524E+01    -3.87410665E-01
     1.88541451E+00    -1.93664291E-01     1.56413090E+00     8.88633332E-02
    -7.49080596E+00     1.36857729E+00     2.20972032E+00     5.01405819E-01
    -3.02883524E-01    -2.02356511E-01     6.15949339E-02

                      Energy (a.u.) : -4.7380175040633175
                       Error (a.u.) : 8.7473332424201876E-003
                    Variance (a.u.) : 7.6515838853949285

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

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

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 8s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 J1  2.65886241E+00     2.82885074E+00     3.14935175E-01    -1.64689807E-01
     1.83343579E+00    -1.58052548E+00     8.71998677E-01    -1.74027192E-01
     2.86425872E-02     2.41141018E-02     1.93186315E-01    -2.09857086E-01
     5.50939492E-01    -3.90079517E-01     1.76053029E-01    -2.03859183E-02
 J2  3.08396082E+00     1.26923637E+00     1.24289649E-01     1.26719878E+00
    -1.57574173E+00     1.38738702E+00    -5.88353920E-01     1.19483696E-01
 J3  3.03307953E+00     1.68988355E-01     6.03554640E+00    -1.50816761E+01
    -7.97331563E-01     5.24204234E+00    -2.41373486E+00     3.69670553E+00
    -4.15647291E+00    -1.51028296E+00    -7.18252550E-02     7.12854796E+00
    -6.36255060E+00     8.14442306E+00    -1.33845640E+01    -3.85927612E-01
     1.88503251E+00    -1.93669831E-01     1.54860024E+00     9.05347177E-02
    -7.48720911E+00     1.36487445E+00     2.21040017E+00     5.00992449E-01
    -3.02345144E-01    -2.02309649E-01     6.18265783E-02

                      Energy (a.u.) : -4.7886038619579256
                       Error (a.u.) : 1.2329798909140783E-002
                    Variance (a.u.) : 15.202394113984925

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

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

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 10s]

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 J1  2.67323437E+00     2.84291817E+00     3.66521426E-01    -1.29311352E-01
     1.84079782E+00    -1.58242586E+00     8.69715249E-01    -1.74655204E-01
     2.91921430E-02     4.60050703E-02     2.15206332E-01    -2.00965075E-01
     5.53718128E-01    -3.89222129E-01     1.76557961E-01    -1.99084646E-02
 J2  3.09922195E+00     1.29731956E+00     1.32893161E-01     1.27175892E+00
    -1.57176289E+00     1.39077675E+00    -5.85806332E-01     1.21182865E-01
 J3  3.03869868E+00     1.91358314E-01     6.04585830E+00    -1.51015445E+01
    -7.88899073E-01     5.23506510E+00    -2.42282917E+00     3.68741962E+00
    -4.10042728E+00    -1.57318196E+00    -6.62192069E-02     7.13549121E+00
    -6.36040549E+00     8.14637134E+00    -1.33866349E+01    -3.84572355E-01
     1.88474958E+00    -1.93608215E-01     1.53563388E+00     9.20350995E-02
    -7.48385137E+00     1.36175161E+00     2.21103398E+00     5.00688375E-01
    -3.01839640E-01    -2.02248581E-01     6.20512841E-02

                      Energy (a.u.) : -4.8048946292855215
                       Error (a.u.) : 1.6638431443796241E-002
                    Variance (a.u.) : 27.683740090990749

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

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

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 8s]

 Optimization monitor :
 ----------------------
 After iteration : 5
 Parameters:
 J1  2.67323437E+00     2.84291817E+00     3.66521426E-01    -1.29311352E-01
     1.84079782E+00    -1.58242586E+00     8.69715249E-01    -1.74655204E-01
     2.91921430E-02     4.60050703E-02     2.15206332E-01    -2.00965075E-01
     5.53718128E-01    -3.89222129E-01     1.76557961E-01    -1.99084646E-02
 J2  3.09922195E+00     1.29731956E+00     1.32893161E-01     1.27175892E+00
    -1.57176289E+00     1.39077675E+00    -5.85806332E-01     1.21182865E-01
 J3  3.03869868E+00     1.91358314E-01     6.04585830E+00    -1.51015445E+01
    -7.88899073E-01     5.23506510E+00    -2.42282917E+00     3.68741962E+00
    -4.10042728E+00    -1.57318196E+00    -6.62192069E-02     7.13549121E+00
    -6.36040549E+00     8.14637134E+00    -1.33866349E+01    -3.84572355E-01
     1.88474958E+00    -1.93608215E-01     1.53563388E+00     9.20350995E-02
    -7.48385137E+00     1.36175161E+00     2.21103398E+00     5.00688375E-01
    -3.01839640E-01    -2.02248581E-01     6.20512841E-02

                      Energy (a.u.) : -4.8048946292855215
                       Error (a.u.) : 1.6638431443796241E-002
                    Variance (a.u.) : 27.683740090990749

 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.
  Optimized DTVMC:  2.4250E-01
 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.
  Geminals - gradient: optimal, Laplacian: optimal.
  Jastrow factor (gjastrow) - gradient: optimal, Laplacian: optimal.
 End of report.

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  68.0035
 Acceptance ratio <levels 1-2>     (%)  =  51.3252
 Diffusion constant           (Bohr^2)  = 3.8415E-02
 Correlation time              (steps)  = 2.5410E+00 +- 4.5671E-02
 Efficiency               (au^-2 s^-1)  = 1.9259E+03
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.831576535916
  Standard error                        +/-           0.008153068719

  Kinetic energy KEI (used in Total) (au) =          11.739448655136
  Standard error                        +/-           0.170712208771

  Kinetic energy TI                  (au) =          11.326031403632
  Standard error                        +/-           0.098619099630

  Kinetic energy FISQ                (au) =          10.912614152128
  Standard error                        +/-           0.096106872547

  Potential energy                   (au) =         -16.571025191052
  Standard error                        +/-           0.170311573350

  e-e interaction                    (au) =           3.182889132004
  Standard error                        +/-           0.003891467566

  e-n interaction                    (au) =         -19.753914323056
  Standard error                        +/-           0.170594477676

  Variance of local energy           (au) =           6.788984097252
  Standard error                        +/-           0.132680102719

  Maximum distance from origin       (au) =          10.218033132075


 Time taken in block    : : :        3.0100


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

 Acceptance ratio <level 1>        (%)  =  68.2765
 Acceptance ratio <levels 1-2>     (%)  =  51.7370
 Diffusion constant           (Bohr^2)  = 3.8990E-02
 Correlation time              (steps)  = 2.5585E+00 +- 4.6608E-02
 Efficiency               (au^-2 s^-1)  = 2.0880E+03
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.842229287504
  Standard error                        +/-           0.008139481345

  Kinetic energy KEI (used in Total) (au) =          10.712371423412
  Standard error                        +/-           0.050290321510

  Kinetic energy TI                  (au) =          10.759243236489
  Standard error                        +/-           0.055308558806

  Kinetic energy FISQ                (au) =          10.806115049565
  Standard error                        +/-           0.093189298099

  Potential energy                   (au) =         -15.554600710916
  Standard error                        +/-           0.049475947731

  e-e interaction                    (au) =           3.136248788350
  Standard error                        +/-           0.004123410822

  e-n interaction                    (au) =         -18.690849499267
  Standard error                        +/-           0.051008296787

  Variance of local energy           (au) =           6.591259230677
  Standard error                        +/-           0.142042975055

  Maximum distance from origin       (au) =          11.119616976053


 Time taken in block    : : :        2.8400


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

 Acceptance ratio <level 1>        (%)  =  67.8798
 Acceptance ratio <levels 1-2>     (%)  =  51.0642
 Diffusion constant           (Bohr^2)  = 3.7345E-02
 Correlation time              (steps)  = 2.5641E+00 +- 4.6502E-02
 Efficiency               (au^-2 s^-1)  = 2.1108E+03
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.837072856320
  Standard error                        +/-           0.008205088956

  Kinetic energy KEI (used in Total) (au) =          11.048057503137
  Standard error                        +/-           0.049484363003

  Kinetic energy TI                  (au) =          11.259755268550
  Standard error                        +/-           0.259542531137

  Kinetic energy FISQ                (au) =          11.471453033963
  Standard error                        +/-           0.515054227756

  Potential energy                   (au) =         -15.885130359458
  Standard error                        +/-           0.048481285886

  e-e interaction                    (au) =           3.188973063009
  Standard error                        +/-           0.003958613978

  e-n interaction                    (au) =         -19.074103422467
  Standard error                        +/-           0.049971544311

  Variance of local energy           (au) =           6.792895499051
  Standard error                        +/-           0.208593046342

  Maximum distance from origin       (au) =          11.851316127523


 Time taken in block    : : :        2.7200


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

 Acceptance ratio <level 1>        (%)  =  68.2445
 Acceptance ratio <levels 1-2>     (%)  =  51.7146
 Diffusion constant           (Bohr^2)  = 3.7869E-02
 Correlation time              (steps)  = 2.4766E+00 +- 4.4132E-02
 Efficiency               (au^-2 s^-1)  = 2.2681E+03
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.818605874163
  Standard error                        +/-           0.008124227554

  Kinetic energy KEI (used in Total) (au) =          10.927286845272
  Standard error                        +/-           0.048072059220

  Kinetic energy TI                  (au) =          10.976204761330
  Standard error                        +/-           0.082068736933

  Kinetic energy FISQ                (au) =          11.025122677387
  Standard error                        +/-           0.154425685984

  Potential energy                   (au) =         -15.745892719435
  Standard error                        +/-           0.047144819301

  e-e interaction                    (au) =           3.129001304235
  Standard error                        +/-           0.003768215966

  e-n interaction                    (au) =         -18.874894023670
  Standard error                        +/-           0.048576902410

  Variance of local energy           (au) =           6.618113175909
  Standard error                        +/-           0.148846305677

  Maximum distance from origin       (au) =          10.117322504409


 Time taken in block    : : :        2.6900


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

 Acceptance ratio <level 1>        (%)  =  68.1813
 Acceptance ratio <levels 1-2>     (%)  =  51.5235
 Diffusion constant           (Bohr^2)  = 3.6833E-02
 Correlation time              (steps)  = 2.4768E+00 +- 4.4184E-02
 Efficiency               (au^-2 s^-1)  = 2.4433E+03
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.809410684354
  Standard error                        +/-           0.008074448592

  Kinetic energy KEI (used in Total) (au) =          10.904682731362
  Standard error                        +/-           0.047085933813

  Kinetic energy TI                  (au) =          10.826006805302
  Standard error                        +/-           0.067972559123

  Kinetic energy FISQ                (au) =          10.747330879243
  Standard error                        +/-           0.124504654434

  Potential energy                   (au) =         -15.714093415716
  Standard error                        +/-           0.046199224805

  e-e interaction                    (au) =           3.156584846999
  Standard error                        +/-           0.003898793119

  e-n interaction                    (au) =         -18.870678262715
  Standard error                        +/-           0.047700712395

  Variance of local energy           (au) =           6.583493616688
  Standard error                        +/-           0.182232866941

  Maximum distance from origin       (au) =          10.244958290259


 Time taken in block    : : :        2.5100


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

 Acceptance ratio <level 1>        (%)  =  68.1332
 Acceptance ratio <levels 1-2>     (%)  =  51.5431
 Diffusion constant           (Bohr^2)  = 3.7535E-02
 Correlation time              (steps)  = 2.5119E+00 +- 4.4909E-02
 Efficiency               (au^-2 s^-1)  = 2.3481E+03
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.836738494033
  Standard error                        +/-           0.008242110085

  Kinetic energy KEI (used in Total) (au) =          10.774414556860
  Standard error                        +/-           0.044751683514

  Kinetic energy TI                  (au) =          11.003453347502
  Standard error                        +/-           0.131270085700

  Kinetic energy FISQ                (au) =          11.232492138144
  Standard error                        +/-           0.256865245426

  Potential energy                   (au) =         -15.611153050893
  Standard error                        +/-           0.043835216636

  e-e interaction                    (au) =           3.168162023456
  Standard error                        +/-           0.003959892706

  e-n interaction                    (au) =         -18.779315074349
  Standard error                        +/-           0.045408971533

  Variance of local energy           (au) =           6.728084013375
  Standard error                        +/-           0.186709761064

  Maximum distance from origin       (au) =          10.801123613403


 Time taken in block    : : :        2.5200


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

 Acceptance ratio <level 1>        (%)  =  67.9413
 Acceptance ratio <levels 1-2>     (%)  =  51.2804
 Diffusion constant           (Bohr^2)  = 3.8054E-02
 Correlation time              (steps)  = 2.5695E+00 +- 4.7065E-02
 Efficiency               (au^-2 s^-1)  = 2.2432E+03
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.822463904723
  Standard error                        +/-           0.008269424512

  Kinetic energy KEI (used in Total) (au) =          11.118410040777
  Standard error                        +/-           0.048837575957

  Kinetic energy TI                  (au) =          11.112067017155
  Standard error                        +/-           0.061512152429

  Kinetic energy FISQ                (au) =          11.105723993532
  Standard error                        +/-           0.107991239934

  Potential energy                   (au) =         -15.940873945500
  Standard error                        +/-           0.048010322574

  e-e interaction                    (au) =           3.179251503205
  Standard error                        +/-           0.003890445471

  e-n interaction                    (au) =         -19.120125448705
  Standard error                        +/-           0.049523244522

  Variance of local energy           (au) =           6.777067276551
  Standard error                        +/-           0.129765731648

  Maximum distance from origin       (au) =          11.353440286466


 Time taken in block    : : :        2.5600


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

 Acceptance ratio <level 1>        (%)  =  67.9750
 Acceptance ratio <levels 1-2>     (%)  =  51.4067
 Diffusion constant           (Bohr^2)  = 3.7238E-02
 Correlation time              (steps)  = 2.5314E+00 +- 4.5549E-02
 Efficiency               (au^-2 s^-1)  = 2.1665E+03
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.842477887080
  Standard error                        +/-           0.007957077518

  Kinetic energy KEI (used in Total) (au) =          10.823251604309
  Standard error                        +/-           0.043767619925

  Kinetic energy TI                  (au) =          10.950705605058
  Standard error                        +/-           0.061909963379

  Kinetic energy FISQ                (au) =          11.078159605808
  Standard error                        +/-           0.111713613786

  Potential energy                   (au) =         -15.665729491389
  Standard error                        +/-           0.042833230763

  e-e interaction                    (au) =           3.166295192445
  Standard error                        +/-           0.003926030413

  e-n interaction                    (au) =         -18.832024683834
  Standard error                        +/-           0.044447189838

  Variance of local energy           (au) =           6.466087165979
  Standard error                        +/-           0.119826254706

  Maximum distance from origin       (au) =          10.452491599469


 Time taken in block    : : :        2.8200


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

 Acceptance ratio <level 1>        (%)  =  68.1043
 Acceptance ratio <levels 1-2>     (%)  =  51.4256
 Diffusion constant           (Bohr^2)  = 3.8004E-02
 Correlation time              (steps)  = 2.5133E+00 +- 4.5169E-02
 Efficiency               (au^-2 s^-1)  = 2.0815E+03
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.813946621672
  Standard error                        +/-           0.008112240175

  Kinetic energy KEI (used in Total) (au) =          11.022003760615
  Standard error                        +/-           0.049747898397

  Kinetic energy TI                  (au) =          11.065257571571
  Standard error                        +/-           0.077749640300

  Kinetic energy FISQ                (au) =          11.108511382526
  Standard error                        +/-           0.143550320507

  Potential energy                   (au) =         -15.835950382288
  Standard error                        +/-           0.048820885053

  e-e interaction                    (au) =           3.166707685343
  Standard error                        +/-           0.003861658817

  e-n interaction                    (au) =         -19.002658067631
  Standard error                        +/-           0.050162677547

  Variance of local energy           (au) =           6.778427755222
  Standard error                        +/-           0.163417453491

  Maximum distance from origin       (au) =           9.698960322642


 Time taken in block    : : :        2.8200


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

 Acceptance ratio <level 1>        (%)  =  67.9428
 Acceptance ratio <levels 1-2>     (%)  =  51.2763
 Diffusion constant           (Bohr^2)  = 3.7010E-02
 Correlation time              (steps)  = 2.4461E+00 +- 4.3703E-02
 Efficiency               (au^-2 s^-1)  = 2.1770E+03
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -4.827380707152
  Standard error                        +/-           0.008189647296

  Kinetic energy KEI (used in Total) (au) =          11.127255699244
  Standard error                        +/-           0.049467292233

  Kinetic energy TI                  (au) =          11.127856655641
  Standard error                        +/-           0.059714908106

  Kinetic energy FISQ                (au) =          11.128457612038
  Standard error                        +/-           0.104688000157

  Potential energy                   (au) =         -15.954636406396
  Standard error                        +/-           0.048562149012

  e-e interaction                    (au) =           3.177652284437
  Standard error                        +/-           0.003891229767

  e-n interaction                    (au) =         -19.132288690833
  Standard error                        +/-           0.049992038938

  Variance of local energy           (au) =           6.878668468061
  Standard error                        +/-           0.124143936950

  Maximum distance from origin       (au) =          11.021892433256


 Time taken in block    : : :        2.7300

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -4.828190285292 +/- 0.002576359937      No correction
 -4.828190285292 +/- 0.004088967674      Correlation time method
 -4.828190285292 +/- 0.004509889579      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 6.700308029877 +- 0.040574645041

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


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

 =========================================
 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 -15.314710904548466 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                51
 No. of configurations (C)      :            100000
 ---------------------------------------------------
 Configuration storage          :          1.14 MiB
 Vectors of size C              :          1.71 MiB
 Matrices of size P^2           :           126 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          2.98 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 J1  2.6732344E+00*     2.8429182E+00*     3.66521426E-01    -1.29311352E-01
     1.84079782E+00    -1.58242586E+00     8.69715249E-01    -1.74655204E-01
     2.91921430E-02     4.60050703E-02     2.15206332E-01    -2.00965075E-01
     5.53718128E-01    -3.89222129E-01     1.76557961E-01    -1.99084646E-02
 J2  3.0992219E+00*     1.29731956E+00     1.32893161E-01     1.27175892E+00
    -1.57176289E+00     1.39077675E+00    -5.85806332E-01     1.21182865E-01
 J3  3.0386987E+00*     1.91358314E-01     6.04585830E+00    -1.51015445E+01
    -7.88899073E-01     5.23506510E+00    -2.42282917E+00     3.68741962E+00
    -4.10042728E+00    -1.57318196E+00    -6.62192069E-02     7.13549121E+00
    -6.36040549E+00     8.14637134E+00    -1.33866349E+01    -3.84572355E-01
     1.88474958E+00    -1.93608215E-01     1.53563388E+00     9.20350995E-02
    -7.48385137E+00     1.36175161E+00     2.21103398E+00     5.00688375E-01
    -3.01839640E-01    -2.02248581E-01     6.20512841E-02
    [*] : shallow parameters

                      Energy (a.u.) : -4.8313860979336241
                       Error (a.u.) : 8.2877959600617789E-003
                    Variance (a.u.) : 6.8687561875616332

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

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

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 12s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 J1  2.75139835E+00     2.90567321E+00     3.50411322E-01    -9.83207980E-02
     1.76221373E+00    -1.67523713E+00     8.12385197E-01    -1.96493172E-01
     2.74391446E-02     3.12610119E-02     2.00592571E-01    -2.50845250E-01
     5.06823200E-01    -4.18938866E-01     1.62235860E-01    -2.49601354E-02
 J2  3.23883062E+00     1.49904709E+00    -1.02965869E-01     1.08605019E+00
    -1.64146954E+00     1.36313208E+00    -5.98661784E-01     1.16146564E-01
 J3  3.05555025E+00     1.84030150E-01     6.03641249E+00    -1.52542831E+01
    -7.86764939E-01     5.19952852E+00    -2.42907332E+00     3.68376337E+00
    -4.08513258E+00    -1.42369508E+00    -9.08304577E-02     7.13132437E+00
    -6.37318140E+00     8.13386387E+00    -1.33853470E+01    -3.88118344E-01
     1.88736540E+00    -1.84012296E-01     1.43493418E+00     8.54541001E-02
    -7.50338560E+00     1.32524717E+00     2.20864851E+00     5.02574046E-01
    -3.03706514E-01    -2.01630208E-01     6.41455536E-02

                      Energy (a.u.) : -5.0917438377727215
                       Error (a.u.) : 1.1619306510859675E-002
                    Variance (a.u.) : 13.500828379330603

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

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

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 13s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 J1  2.96410229E+00     3.11757227E+00     2.50172905E-01    -6.11074425E-02
     1.67682966E+00    -1.75668819E+00     7.76929896E-01    -1.99973138E-01
     3.60762300E-02    -2.52349721E-02     1.76277908E-01    -2.99389712E-01
     4.75788493E-01    -4.30824887E-01     1.61587380E-01    -2.09262891E-02
 J2  3.62101138E+00     1.81401146E+00    -4.49852524E-01     9.23863597E-01
    -1.58829303E+00     1.39420965E+00    -5.98468176E-01     1.10370063E-01
 J3  3.08544108E+00     5.11209334E-03     6.03551306E+00    -1.53417851E+01
    -7.46276630E-01     5.19278990E+00    -2.37732694E+00     3.67949102E+00
    -4.16047750E+00    -1.13745968E+00    -1.49938678E-01     7.13603465E+00
    -6.38160713E+00     8.11014872E+00    -1.33546311E+01    -3.99200172E-01
     1.89644799E+00    -1.61254925E-01     1.38221583E+00     8.50602914E-02
    -7.53915699E+00     1.30824845E+00     2.20427427E+00     5.14010362E-01
    -3.11799710E-01    -2.01120385E-01     6.61962547E-02

                      Energy (a.u.) : -5.2439370028354464
                       Error (a.u.) : 1.3961692173102376E-002
                    Variance (a.u.) : 19.492884833646816

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

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

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 13s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 J1  3.16178846E+00     3.13126142E+00     2.64829763E-01     2.87976268E-02
     1.53905283E+00    -1.77444205E+00     8.19854731E-01    -1.78466160E-01
     2.67862064E-02    -5.63167070E-02     1.85343264E-01    -3.36628011E-01
     4.79518202E-01    -4.22200703E-01     1.63621582E-01    -2.10773436E-02
 J2  3.80922469E+00     2.63057025E+00    -1.35007501E+00     7.42669800E-01
    -1.34678719E+00     1.46725223E+00    -6.04959744E-01     9.53096906E-02
 J3  3.13237666E+00    -6.48186842E-01     6.13354991E+00    -1.54324020E+01
    -6.27364301E-01     5.15535744E+00    -2.41262528E+00     3.68958447E+00
    -4.25691288E+00    -1.06161859E+00    -2.83859791E-01     7.05263206E+00
    -6.39009277E+00     8.03906207E+00    -1.32436250E+01    -4.25976617E-01
     1.91675947E+00    -1.31889533E-01     1.58971900E+00     7.88707880E-02
    -7.67763988E+00     1.45979434E+00     2.19849642E+00     5.62848375E-01
    -3.29169906E-01    -2.03110294E-01     5.44926442E-02

                      Energy (a.u.) : -5.4126421817690904
                       Error (a.u.) : 2.1221032027725073E-002
                    Variance (a.u.) : 45.033220032173340

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

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

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 13s]

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 J1  3.27989942E+00     3.19240865E+00     2.69116072E-01     4.93048901E-02
     1.44697418E+00    -1.76607041E+00     8.54141734E-01    -1.69633112E-01
     1.53804725E-02    -9.16839894E-02     1.84734729E-01    -3.68191273E-01
     4.85485315E-01    -4.13126177E-01     1.64939870E-01    -2.31844711E-02
 J2  4.02638504E+00     3.08690501E+00    -1.86169069E+00     7.42661982E-01
    -1.19394552E+00     1.49416339E+00    -6.14554237E-01     8.62964741E-02
 J3  3.08168182E+00    -1.05198428E+00     6.24633221E+00    -1.55331505E+01
    -5.40385203E-01     5.09108918E+00    -2.48029595E+00     3.69222083E+00
    -4.25600997E+00    -1.07581739E+00    -3.31604413E-01     6.98360945E+00
    -6.38286003E+00     8.00222734E+00    -1.31780614E+01    -4.43033601E-01
     1.91991608E+00    -1.24777834E-01     1.66365581E+00     6.96882735E-02
    -7.76866432E+00     1.58653189E+00     2.19760084E+00     5.99097205E-01
    -3.38656282E-01    -2.03965935E-01     4.88626038E-02

                      Energy (a.u.) : -5.4465284274449539
                       Error (a.u.) : 2.6409730126669553E-002
                    Variance (a.u.) : 69.747384536351746

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

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

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 13s]

 Optimization monitor :
 ----------------------
 After iteration : 5
 Parameters:
 J1  3.36211855E+00     3.22052702E+00     2.67662992E-01     3.35415219E-02
     1.43403172E+00    -1.76845932E+00     8.54651837E-01    -1.69747067E-01
     1.47667562E-02    -1.00698115E-01     1.73305909E-01    -3.73902389E-01
     4.85348077E-01    -4.12602048E-01     1.64833103E-01    -2.35667787E-02
 J2  4.13603874E+00     3.12683171E+00    -1.87547500E+00     7.48795454E-01
    -1.18977065E+00     1.49360114E+00    -6.14822937E-01     8.65791169E-02
 J3  3.09464426E+00    -1.08028223E+00     6.25060111E+00    -1.55693139E+01
    -5.34365963E-01     5.08858806E+00    -2.45832606E+00     3.69315213E+00
    -4.26853568E+00    -1.05717812E+00    -3.35525770E-01     6.97912787E+00
    -6.38249392E+00     7.99845502E+00    -1.31699607E+01    -4.46423292E-01
     1.92047867E+00    -1.24081583E-01     1.66530769E+00     6.92791695E-02
    -7.77485565E+00     1.60040590E+00     2.19683047E+00     6.02527433E-01
    -3.40828053E-01    -2.04579968E-01     4.71146030E-02

                      Energy (a.u.) : -5.4515571628523780
                       Error (a.u.) : 2.6234632605054192E-002
                    Variance (a.u.) : 68.825594792217245

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

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

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 13s]

 Optimization monitor :
 ----------------------
 After iteration : 6
 Parameters:
 J1  3.40987880E+00     3.23747523E+00     2.66908614E-01     2.77908139E-02
     1.43095330E+00    -1.76775214E+00     8.55426963E-01    -1.69790234E-01
     1.44200217E-02    -1.05786909E-01     1.67555566E-01    -3.76370805E-01
     4.85651005E-01    -4.12129032E-01     1.64860514E-01    -2.37445610E-02
 J2  4.20321440E+00     3.14651595E+00    -1.88315588E+00     7.51287976E-01
    -1.18847558E+00     1.49300450E+00    -6.15125165E-01     8.65991699E-02
 J3  3.10023793E+00    -1.09419198E+00     6.25165119E+00    -1.55943106E+01
    -5.31813640E-01     5.08533159E+00    -2.44877334E+00     3.69422157E+00
    -4.26589961E+00    -1.04850129E+00    -3.38240741E-01     6.97628343E+00
    -6.38287796E+00     7.99700819E+00    -1.31669799E+01    -4.47800012E-01
     1.92073409E+00    -1.23350081E-01     1.66421954E+00     6.87388437E-02
    -7.77722148E+00     1.60608257E+00     2.19654428E+00     6.04193466E-01
    -3.41704502E-01    -2.04741784E-01     4.65892177E-02

                      Energy (a.u.) : -5.4536300342994650
                       Error (a.u.) : 2.6377318622958102E-002
                    Variance (a.u.) : 69.576293773705231

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

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

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 13s]

 Optimization monitor :
 ----------------------
 After iteration : 7
 Parameters:
 J1  3.44680478E+00     3.25745118E+00     2.64644347E-01     1.98605357E-02
     1.42772112E+00    -1.76692440E+00     8.56153849E-01    -1.69928387E-01
     1.40150864E-02    -1.11407993E-01     1.61455169E-01    -3.78842355E-01
     4.86024391E-01    -4.11617360E-01     1.64882978E-01    -2.39497382E-02
 J2  4.26700358E+00     3.16355262E+00    -1.89263731E+00     7.53001361E-01
    -1.18786297E+00     1.49209910E+00    -6.15594517E-01     8.65150231E-02
 J3  3.10639577E+00    -1.10857477E+00     6.25155632E+00    -1.56204290E+01
    -5.30261122E-01     5.08176701E+00    -2.43904156E+00     3.69608868E+00
    -4.26234810E+00    -1.04015902E+00    -3.41540117E-01     6.97263932E+00
    -6.38365646E+00     7.99548499E+00    -1.31644100E+01    -4.49231869E-01
     1.92090301E+00    -1.22600223E-01     1.66340008E+00     6.79571702E-02
    -7.77956890E+00     1.61162526E+00     2.19621148E+00     6.05763999E-01
    -3.42566971E-01    -2.04888408E-01     4.61506264E-02

                      Energy (a.u.) : -5.4556955411594883
                       Error (a.u.) : 2.6830263851383086E-002
                    Variance (a.u.) : 71.986305833483385

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

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

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 13s]

 Optimization monitor :
 ----------------------
 After iteration : 8
 Parameters:
 J1  3.46599804E+00     3.26690958E+00     2.63861499E-01     1.61192933E-02
     1.42631385E+00    -1.76650679E+00     8.56481569E-01    -1.69990183E-01
     1.38456687E-02    -1.13860709E-01     1.58857713E-01    -3.79856533E-01
     4.86249969E-01    -4.11365119E-01     1.64895810E-01    -2.40460745E-02
 J2  4.30161125E+00     3.17139580E+00    -1.89656380E+00     7.53919815E-01
    -1.18761617E+00     1.49170589E+00    -6.15789666E-01     8.64817594E-02
 J3  3.10918498E+00    -1.11506377E+00     6.25154325E+00    -1.56323350E+01
    -5.29538618E-01     5.08024300E+00    -2.43415391E+00     3.69694404E+00
    -4.26061932E+00    -1.03652961E+00    -3.42982934E-01     6.97097119E+00
    -6.38398826E+00     7.99481881E+00    -1.31632583E+01    -4.49882202E-01
     1.92096764E+00    -1.22253165E-01     1.66319497E+00     6.76100000E-02
    -7.78058275E+00     1.61423597E+00     2.19606406E+00     6.06473210E-01
    -3.42958194E-01    -2.04956283E-01     4.59586380E-02

                      Energy (a.u.) : -5.4566251639551178
                       Error (a.u.) : 2.7018750667558749E-002
                    Variance (a.u.) : 73.001288763570628

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

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

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 13s]

 Optimization monitor :
 ----------------------
 After iteration : 9
 Parameters:
 J1  3.47874728E+00     3.27429462E+00     2.63060808E-01     1.31575712E-02
     1.42525964E+00    -1.76622426E+00     8.56697580E-01    -1.70044076E-01
     1.37232939E-02    -1.15696593E-01     1.56867967E-01    -3.80647513E-01
     4.86379974E-01    -4.11197585E-01     1.64900002E-01    -2.41175018E-02
 J2  4.32677575E+00     3.17668423E+00    -1.89948256E+00     7.54472458E-01
    -1.18752858E+00     1.49139613E+00    -6.15941625E-01     8.64498124E-02
 J3  3.11125524E+00    -1.11972328E+00     6.25138159E+00    -1.56409855E+01
    -5.29149693E-01     5.07911873E+00    -2.43065052E+00     3.69764603E+00
    -4.25934532E+00    -1.03373645E+00    -3.44066175E-01     6.96970572E+00
    -6.38426596E+00     7.99434130E+00    -1.31624863E+01    -4.50354155E-01
     1.92099938E+00    -1.22015701E-01     1.66311236E+00     6.73397603E-02
    -7.78128956E+00     1.61607555E+00     2.19595190E+00     6.06957324E-01
    -3.43237792E-01    -2.05007341E-01     4.58247603E-02

                      Energy (a.u.) : -5.4573696013367341
                       Error (a.u.) : 2.7189721158251762E-002
                    Variance (a.u.) : 73.928093666348360

 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.
  Optimized DTVMC:  2.2170E-01
 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.
  Geminals - gradient: optimal, Laplacian: optimal.
  Jastrow factor (gjastrow) - gradient: optimal, Laplacian: optimal.
 End of report.

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  64.3268
 Acceptance ratio <levels 1-2>     (%)  =  50.0627
 Diffusion constant           (Bohr^2)  = 3.4626E-02
 Correlation time              (steps)  = 3.4459E+00 +- 7.4415E-02
 Efficiency               (au^-2 s^-1)  = 6.1449E+02
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -5.401968816621
  Standard error                        +/-           0.013675524917

  Kinetic energy KEI (used in Total) (au) =          17.394451406933
  Standard error                        +/-           0.065250158586

  Kinetic energy TI                  (au) =          17.254598070131
  Standard error                        +/-           0.110519619560

  Kinetic energy FISQ                (au) =          17.114744733329
  Standard error                        +/-           0.208911015741

  Potential energy                   (au) =         -22.796420223555
  Standard error                        +/-           0.060950162617

  e-e interaction                    (au) =           3.307494469728
  Standard error                        +/-           0.004523385317

  e-n interaction                    (au) =         -26.103914693282
  Standard error                        +/-           0.062596268707

  Variance of local energy           (au) =          18.966009888339
  Standard error                        +/-           1.011665157256

  Maximum distance from origin       (au) =          10.047411824784


 Time taken in block    : : :        2.4900


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

 Acceptance ratio <level 1>        (%)  =  64.5222
 Acceptance ratio <levels 1-2>     (%)  =  50.1802
 Diffusion constant           (Bohr^2)  = 3.4528E-02
 Correlation time              (steps)  = 3.5094E+00 +- 7.4519E-02
 Efficiency               (au^-2 s^-1)  = 6.2308E+02
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -5.400265954190
  Standard error                        +/-           0.013158027281

  Kinetic energy KEI (used in Total) (au) =          17.014410812917
  Standard error                        +/-           0.063545808109

  Kinetic energy TI                  (au) =          16.818546380962
  Standard error                        +/-           0.061280290056

  Kinetic energy FISQ                (au) =          16.622681949007
  Standard error                        +/-           0.105300463635

  Potential energy                   (au) =         -22.414676767107
  Standard error                        +/-           0.059325447199

  e-e interaction                    (au) =           3.287550482483
  Standard error                        +/-           0.004320703896

  e-n interaction                    (au) =         -25.702227249590
  Standard error                        +/-           0.060529883432

  Variance of local energy           (au) =          17.323195733490
  Standard error                        +/-           0.348708103799

  Maximum distance from origin       (au) =          10.853938994890


 Time taken in block    : : :        2.6400


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

 Acceptance ratio <level 1>        (%)  =  64.5260
 Acceptance ratio <levels 1-2>     (%)  =  50.1657
 Diffusion constant           (Bohr^2)  = 3.4162E-02
 Correlation time              (steps)  = 3.4352E+00 +- 7.2217E-02
 Efficiency               (au^-2 s^-1)  = 6.4933E+02
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -5.403153053494
  Standard error                        +/-           0.013433657318

  Kinetic energy KEI (used in Total) (au) =          17.611990196522
  Standard error                        +/-           0.115710715325

  Kinetic energy TI                  (au) =          17.199817636804
  Standard error                        +/-           0.096623094852

  Kinetic energy FISQ                (au) =          16.787645077085
  Standard error                        +/-           0.157818159571

  Potential energy                   (au) =         -23.015143250016
  Standard error                        +/-           0.113275391802

  e-e interaction                    (au) =           3.296947506029
  Standard error                        +/-           0.004162071458

  e-n interaction                    (au) =         -26.312090756045
  Standard error                        +/-           0.113933922638

  Variance of local energy           (au) =          18.004441275423
  Standard error                        +/-           0.747495293937

  Maximum distance from origin       (au) =          10.262100436710


 Time taken in block    : : :        2.4900


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

 Acceptance ratio <level 1>        (%)  =  64.5943
 Acceptance ratio <levels 1-2>     (%)  =  50.2349
 Diffusion constant           (Bohr^2)  = 3.4569E-02
 Correlation time              (steps)  = 3.4341E+00 +- 7.2127E-02
 Efficiency               (au^-2 s^-1)  = 6.6172E+02
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -5.433258525245
  Standard error                        +/-           0.013218878358

  Kinetic energy KEI (used in Total) (au) =          16.712936656836
  Standard error                        +/-           0.068524514401

  Kinetic energy TI                  (au) =          16.701749057587
  Standard error                        +/-           0.065820789812

  Kinetic energy FISQ                (au) =          16.690561458339
  Standard error                        +/-           0.112432439619

  Potential energy                   (au) =         -22.146195182080
  Standard error                        +/-           0.064321228609

  e-e interaction                    (au) =           3.278353503369
  Standard error                        +/-           0.004376638035

  e-n interaction                    (au) =         -25.424548685449
  Standard error                        +/-           0.065478860760

  Variance of local energy           (au) =          17.602418995279
  Standard error                        +/-           0.366284970373

  Maximum distance from origin       (au) =          10.378012053129


 Time taken in block    : : :        2.5000


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

 Acceptance ratio <level 1>        (%)  =  64.5705
 Acceptance ratio <levels 1-2>     (%)  =  50.2102
 Diffusion constant           (Bohr^2)  = 3.4740E-02
 Correlation time              (steps)  = 3.2968E+00 +- 6.7880E-02
 Efficiency               (au^-2 s^-1)  = 6.4613E+02
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -5.460853348729
  Standard error                        +/-           0.013479244212

  Kinetic energy KEI (used in Total) (au) =          16.431800652959
  Standard error                        +/-           0.061174795022

  Kinetic energy TI                  (au) =          16.614384445438
  Standard error                        +/-           0.064194978883

  Kinetic energy FISQ                (au) =          16.796968237918
  Standard error                        +/-           0.114574163626

  Potential energy                   (au) =         -21.892654001688
  Standard error                        +/-           0.056866047129

  e-e interaction                    (au) =           3.276072498298
  Standard error                        +/-           0.004187292228

  e-n interaction                    (au) =         -25.168726499986
  Standard error                        +/-           0.058020424756

  Variance of local energy           (au) =          17.917688931154
  Standard error                        +/-           0.444401722035

  Maximum distance from origin       (au) =          10.361760222788


 Time taken in block    : : :        2.6200


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

 Acceptance ratio <level 1>        (%)  =  64.6398
 Acceptance ratio <levels 1-2>     (%)  =  50.2149
 Diffusion constant           (Bohr^2)  = 3.4759E-02
 Correlation time              (steps)  = 3.4918E+00 +- 7.5187E-02
 Efficiency               (au^-2 s^-1)  = 6.0935E+02
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -5.425069998197
  Standard error                        +/-           0.013661448957

  Kinetic energy KEI (used in Total) (au) =          16.920383684318
  Standard error                        +/-           0.067214016018

  Kinetic energy TI                  (au) =          17.481325967257
  Standard error                        +/-           0.633870646775

  Kinetic energy FISQ                (au) =          18.042268250196
  Standard error                        +/-           1.267371097344

  Potential energy                   (au) =         -22.345453682515
  Standard error                        +/-           0.062910859296

  e-e interaction                    (au) =           3.284049583742
  Standard error                        +/-           0.004470047723

  e-n interaction                    (au) =         -25.629503266257
  Standard error                        +/-           0.064066965029

  Variance of local energy           (au) =          18.503562848908
  Standard error                        +/-           0.773799021333

  Maximum distance from origin       (au) =          10.190300923972


 Time taken in block    : : :        2.5400


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

 Acceptance ratio <level 1>        (%)  =  64.2277
 Acceptance ratio <levels 1-2>     (%)  =  50.0775
 Diffusion constant           (Bohr^2)  = 3.4293E-02
 Correlation time              (steps)  = 3.4220E+00 +- 7.1799E-02
 Efficiency               (au^-2 s^-1)  = 6.2213E+02
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -5.417922609528
  Standard error                        +/-           0.013985580183

  Kinetic energy KEI (used in Total) (au) =          17.777296194801
  Standard error                        +/-           0.076560394098

  Kinetic energy TI                  (au) =          17.531320555125
  Standard error                        +/-           0.104304863828

  Kinetic energy FISQ                (au) =          17.285344915449
  Standard error                        +/-           0.194140335759

  Potential energy                   (au) =         -23.195218804328
  Standard error                        +/-           0.072371157730

  e-e interaction                    (au) =           3.299980578927
  Standard error                        +/-           0.004356355434

  e-n interaction                    (au) =         -26.495199383255
  Standard error                        +/-           0.073479326780

  Variance of local energy           (au) =          19.017267590041
  Standard error                        +/-           0.610882675932

  Maximum distance from origin       (au) =          10.996309540463


 Time taken in block    : : :        2.4700


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

 Acceptance ratio <level 1>        (%)  =  64.4788
 Acceptance ratio <levels 1-2>     (%)  =  50.1343
 Diffusion constant           (Bohr^2)  = 3.4119E-02
 Correlation time              (steps)  = 3.3954E+00 +- 7.2836E-02
 Efficiency               (au^-2 s^-1)  = 5.8254E+02
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -5.456639875024
  Standard error                        +/-           0.013852309337

  Kinetic energy KEI (used in Total) (au) =          17.065523098323
  Standard error                        +/-           0.067199065790

  Kinetic energy TI                  (au) =          17.089542971163
  Standard error                        +/-           0.113218964179

  Kinetic energy FISQ                (au) =          17.113562844004
  Standard error                        +/-           0.216257300412

  Potential energy                   (au) =         -22.522162973347
  Standard error                        +/-           0.062913887253

  e-e interaction                    (au) =           3.307845423700
  Standard error                        +/-           0.005024653407

  e-n interaction                    (au) =         -25.830008397047
  Standard error                        +/-           0.063989067104

  Variance of local energy           (au) =          18.935117322468
  Standard error                        +/-           1.059758685133

  Maximum distance from origin       (au) =           9.805523400584


 Time taken in block    : : :        2.6700


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

 Acceptance ratio <level 1>        (%)  =  64.5968
 Acceptance ratio <levels 1-2>     (%)  =  50.2478
 Diffusion constant           (Bohr^2)  = 3.4288E-02
 Correlation time              (steps)  = 3.5497E+00 +- 7.8204E-02
 Efficiency               (au^-2 s^-1)  = 6.1244E+02
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -5.400891046098
  Standard error                        +/-           0.013565735705

  Kinetic energy KEI (used in Total) (au) =          16.936730639073
  Standard error                        +/-           0.063512871641

  Kinetic energy TI                  (au) =          16.789154446129
  Standard error                        +/-           0.086584414475

  Kinetic energy FISQ                (au) =          16.641578253185
  Standard error                        +/-           0.158212783256

  Potential energy                   (au) =         -22.337621685171
  Standard error                        +/-           0.058585479822

  e-e interaction                    (au) =           3.292442073511
  Standard error                        +/-           0.004353549437

  e-n interaction                    (au) =         -25.630063758682
  Standard error                        +/-           0.060053208428

  Variance of local energy           (au) =          18.109627132072
  Standard error                        +/-           0.658965181975

  Maximum distance from origin       (au) =          10.377665944162


 Time taken in block    : : :        2.5400


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

 Acceptance ratio <level 1>        (%)  =  64.4345
 Acceptance ratio <levels 1-2>     (%)  =  50.1278
 Diffusion constant           (Bohr^2)  = 3.4453E-02
 Correlation time              (steps)  = 3.5727E+00 +- 7.5325E-02
 Efficiency               (au^-2 s^-1)  = 6.2303E+02
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -5.399609994871
  Standard error                        +/-           0.013510088864

  Kinetic energy KEI (used in Total) (au) =          17.184605790974
  Standard error                        +/-           0.065904663844

  Kinetic energy TI                  (au) =          17.020987513494
  Standard error                        +/-           0.085895454829

  Kinetic energy FISQ                (au) =          16.857369236015
  Standard error                        +/-           0.159566299516

  Potential energy                   (au) =         -22.584215785844
  Standard error                        +/-           0.061414045866

  e-e interaction                    (au) =           3.288427308698
  Standard error                        +/-           0.004306875945

  e-n interaction                    (au) =         -25.872643094543
  Standard error                        +/-           0.062613877165

  Variance of local energy           (au) =          17.970177959387
  Standard error                        +/-           0.517563373701

  Maximum distance from origin       (au) =          11.041440641069


 Time taken in block    : : :        2.5000

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -5.419963322200 +/- 0.004286897257      No correction
 -5.419963322200 +/- 0.007968669533      Correlation time method
 -5.419963322200 +/- 0.008434833808      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 18.234950767656 +- 0.187967099400

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


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

 =========================================
 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 -22.037518542633112 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                51
 No. of configurations (C)      :            100000
 ---------------------------------------------------
 Configuration storage          :          1.14 MiB
 Vectors of size C              :          1.71 MiB
 Matrices of size P^2           :           126 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          2.98 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 J1  3.4787473E+00*     3.2742946E+00*     2.63060808E-01     1.31575712E-02
     1.42525964E+00    -1.76622426E+00     8.56697580E-01    -1.70044076E-01
     1.37232939E-02    -1.15696593E-01     1.56867967E-01    -3.80647513E-01
     4.86379974E-01    -4.11197585E-01     1.64900002E-01    -2.41175018E-02
 J2  4.3267757E+00*     3.17668423E+00    -1.89948256E+00     7.54472458E-01
    -1.18752858E+00     1.49139613E+00    -6.15941625E-01     8.64498124E-02
 J3  3.1112552E+00*    -1.11972328E+00     6.25138159E+00    -1.56409855E+01
    -5.29149693E-01     5.07911873E+00    -2.43065052E+00     3.69764603E+00
    -4.25934532E+00    -1.03373645E+00    -3.44066175E-01     6.96970572E+00
    -6.38426596E+00     7.99434130E+00    -1.31624863E+01    -4.50354155E-01
     1.92099938E+00    -1.22015701E-01     1.66311236E+00     6.73397603E-02
    -7.78128956E+00     1.61607555E+00     2.19595190E+00     6.06957324E-01
    -3.43237792E-01    -2.05007341E-01     4.58247603E-02
    [*] : shallow parameters

                      Energy (a.u.) : -5.4040777876402695
                       Error (a.u.) : 1.3149889527812033E-002
                    Variance (a.u.) : 17.291959459366058

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

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

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 12s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 J1  4.01458897E+00     2.49037592E+00     2.52267384E-01    -1.18293134E+00
     4.51458009E+00    -5.36125906E+00     2.95692264E+00    -7.37689175E-01
     6.15552289E-02    -6.52891807E-02    -3.49863953E-01     3.23898809E-01
     8.58281241E-02    -2.65530816E-01     1.33564515E-01    -2.21647642E-02
 J2  4.43209277E+00     2.82592308E+00     3.81146385E+00    -1.80903010E+01
     1.97123524E+01    -9.36469037E+00     2.06060266E+00    -1.70656068E-01
 J3  3.21584110E+00    -1.42107739E+00    -1.02594105E+00     3.80962879E+00
     7.75057503E-01    -5.10486247E+00     3.10063904E+00     1.63845805E+00
     9.05945208E+00    -2.18799845E-01     2.49627251E+00    -6.10640449E+00
     6.43784817E+00    -2.42684381E+01     4.13623377E+01     7.44759963E-01
    -8.35358810E+00     2.08840863E+00    -2.56860347E+00     2.55848860E-01
     1.08255953E+01    -2.53284606E+00    -1.17175644E-01    -5.63249088E+00
     1.00589462E-01     1.59860698E+00    -5.10401269E-01

                      Energy (a.u.) : -5.5292044532915465
                       Error (a.u.) : 2.0405409217291993E-002
                    Variance (a.u.) : 41.638072532514506

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

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

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 13s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 J1  3.96532484E+00     2.02914188E+00     3.41366664E-01    -1.20208466E+00
     4.66758493E+00    -5.35999855E+00     2.90520128E+00    -7.49043784E-01
     7.54685621E-02    -1.88979809E-01    -4.70087216E-01     3.25828157E-01
     4.45370056E-02    -2.75536840E-01     1.30006053E-01    -1.93812743E-02
 J2  4.24989007E+00     2.91056581E+00     3.64200181E+00    -1.77636189E+01
     1.96918350E+01    -9.41125220E+00     2.05307315E+00    -1.64260604E-01
 J3  3.10417972E+00    -1.47243089E+00    -9.83982081E-01     4.21577104E+00
     7.68448853E-01    -5.09377702E+00     2.83937580E+00     1.49326488E+00
     9.10337007E+00    -1.92520968E-01     2.27166275E+00    -6.11264686E+00
     6.39434478E+00    -2.41773224E+01     4.14492022E+01     7.63903665E-01
    -8.35211458E+00     2.07069289E+00    -2.43330840E+00     2.63617357E-01
     1.09018578E+01    -2.53348339E+00    -1.12320331E-01    -5.65105690E+00
     6.97018509E-02     1.59863039E+00    -4.90946198E-01

                      Energy (a.u.) : -5.5601504124917138
                       Error (a.u.) : 1.8419620915189335E-002
                    Variance (a.u.) : 33.928243465928034

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

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

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 13s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 J1  3.97559379E+00     2.04714785E+00     3.37816530E-01    -1.20876179E+00
     4.66415280E+00    -5.36152267E+00     2.90461382E+00    -7.49211747E-01
     7.54506095E-02    -1.92747051E-01    -4.86276478E-01     3.11472636E-01
     3.12606369E-02    -2.89792264E-01     1.13735224E-01    -3.69700156E-02
 J2  4.24934464E+00     2.90674839E+00     3.64006874E+00    -1.77642300E+01
     1.96916817E+01    -9.41125187E+00     2.05311376E+00    -1.64225256E-01
 J3  3.10502872E+00    -1.47518593E+00    -9.86597606E-01     4.21356805E+00
     7.66250492E-01    -5.09466552E+00     2.83806779E+00     1.49508396E+00
     9.10416706E+00    -1.87369840E-01     2.27017703E+00    -6.11441015E+00
     6.39354919E+00    -2.41770069E+01     4.14493929E+01     7.63902691E-01
    -8.35204051E+00     2.07078829E+00    -2.43009527E+00     2.63198019E-01
     1.09023686E+01    -2.53301046E+00    -1.12316354E-01    -5.65101300E+00
     6.97176289E-02     1.59864693E+00    -4.90911584E-01

                      Energy (a.u.) : -5.5628866356051727
                       Error (a.u.) : 1.8832830136590133E-002
                    Variance (a.u.) : 35.467549095365762

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

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

 Optimizing manipulation constant.
  Failed.
 Done. [total CPU time: 12s]

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 J1  3.97559379E+00     2.04714785E+00     3.37816530E-01    -1.20876179E+00
     4.66415280E+00    -5.36152267E+00     2.90461382E+00    -7.49211747E-01
     7.54506095E-02    -1.92747051E-01    -4.86276478E-01     3.11472636E-01
     3.12606369E-02    -2.89792264E-01     1.13735224E-01    -3.69700156E-02
 J2  4.24934464E+00     2.90674839E+00     3.64006874E+00    -1.77642300E+01
     1.96916817E+01    -9.41125187E+00     2.05311376E+00    -1.64225256E-01
 J3  3.10502872E+00    -1.47518593E+00    -9.86597606E-01     4.21356805E+00
     7.66250492E-01    -5.09466552E+00     2.83806779E+00     1.49508396E+00
     9.10416706E+00    -1.87369840E-01     2.27017703E+00    -6.11441015E+00
     6.39354919E+00    -2.41770069E+01     4.14493929E+01     7.63902691E-01
    -8.35204051E+00     2.07078829E+00    -2.43009527E+00     2.63198019E-01
     1.09023686E+01    -2.53301046E+00    -1.12316354E-01    -5.65101300E+00
     6.97176289E-02     1.59864693E+00    -4.90911584E-01

                      Energy (a.u.) : -5.5628866356051727
                       Error (a.u.) : 1.8832830136590133E-002
                    Variance (a.u.) : 35.467549095365762

 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.
  Optimized DTVMC:  2.3356E-01
 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.
  Geminals - gradient: optimal, Laplacian: optimal.
  Jastrow factor (gjastrow) - gradient: optimal, Laplacian: optimal.
 End of report.

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  63.3515
 Acceptance ratio <levels 1-2>     (%)  =  51.0775
 Diffusion constant           (Bohr^2)  = 3.7440E-02
 Correlation time              (steps)  = 2.8188E+00 +- 5.4408E-02
 Efficiency               (au^-2 s^-1)  = 5.4417E+02
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -5.513374831268
  Standard error                        +/-           0.015917401913

  Kinetic energy KEI (used in Total) (au) =          18.058197809042
  Standard error                        +/-           0.058788687249

  Kinetic energy TI                  (au) =          17.939535385003
  Standard error                        +/-           0.067419720671

  Kinetic energy FISQ                (au) =          17.820872960965
  Standard error                        +/-           0.124742552786

  Potential energy                   (au) =         -23.571572640310
  Standard error                        +/-           0.057826336751

  e-e interaction                    (au) =           3.098208639197
  Standard error                        +/-           0.004455033430

  e-n interaction                    (au) =         -26.669781279507
  Standard error                        +/-           0.059184029823

  Variance of local energy           (au) =          25.366933142254
  Standard error                        +/-           0.699505201922

  Maximum distance from origin       (au) =          11.878287912921


 Time taken in block    : : :        2.5700


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

 Acceptance ratio <level 1>        (%)  =  63.4242
 Acceptance ratio <levels 1-2>     (%)  =  51.1160
 Diffusion constant           (Bohr^2)  = 3.7783E-02
 Correlation time              (steps)  = 2.7107E+00 +- 5.1253E-02
 Efficiency               (au^-2 s^-1)  = 4.6055E+02
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -5.594848636987
  Standard error                        +/-           0.017931171488

  Kinetic energy KEI (used in Total) (au) =          17.833550992676
  Standard error                        +/-           0.058158050989

  Kinetic energy TI                  (au) =          18.332343153457
  Standard error                        +/-           0.348496018575

  Kinetic energy FISQ                (au) =          18.831135314238
  Standard error                        +/-           0.687198402144

  Potential energy                   (au) =         -23.428399629663
  Standard error                        +/-           0.056704497628

  e-e interaction                    (au) =           3.086559183030
  Standard error                        +/-           0.004294642068

  e-n interaction                    (au) =         -26.514958812693
  Standard error                        +/-           0.057644285114

  Variance of local energy           (au) =          31.912737185991
  Standard error                        +/-           4.894545498318

  Maximum distance from origin       (au) =          10.686954066484


 Time taken in block    : : :        2.5100


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

 Acceptance ratio <level 1>        (%)  =  63.1634
 Acceptance ratio <levels 1-2>     (%)  =  50.9633
 Diffusion constant           (Bohr^2)  = 3.7564E-02
 Correlation time              (steps)  = 3.0424E+00 +- 5.9759E-02
 Efficiency               (au^-2 s^-1)  = 5.6240E+02
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -5.586387974318
  Standard error                        +/-           0.015707504120

  Kinetic energy KEI (used in Total) (au) =          18.547718960178
  Standard error                        +/-           0.065823026800

  Kinetic energy TI                  (au) =          18.205669506654
  Standard error                        +/-           0.069710434518

  Kinetic energy FISQ                (au) =          17.863620053130
  Standard error                        +/-           0.127015939193

  Potential energy                   (au) =         -24.134106934496
  Standard error                        +/-           0.065245756350

  e-e interaction                    (au) =           3.104376244807
  Standard error                        +/-           0.004324058636

  e-n interaction                    (au) =         -27.238483179303
  Standard error                        +/-           0.066334424647

  Variance of local energy           (au) =          24.556512915507
  Standard error                        +/-           0.762780930046

  Maximum distance from origin       (au) =          11.326713670857


 Time taken in block    : : :        2.3799


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

 Acceptance ratio <level 1>        (%)  =  63.5057
 Acceptance ratio <levels 1-2>     (%)  =  51.1519
 Diffusion constant           (Bohr^2)  = 3.7381E-02
 Correlation time              (steps)  = 2.6401E+00 +- 5.1515E-02
 Efficiency               (au^-2 s^-1)  = 4.8549E+02
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -5.588650055778
  Standard error                        +/-           0.017940983890

  Kinetic energy KEI (used in Total) (au) =          18.206068894810
  Standard error                        +/-           0.059004699320

  Kinetic energy TI                  (au) =          18.402964646795
  Standard error                        +/-           0.313046775388

  Kinetic energy FISQ                (au) =          18.599860398781
  Standard error                        +/-           0.616174867442

  Potential energy                   (au) =         -23.794718950588
  Standard error                        +/-           0.057289901155

  e-e interaction                    (au) =           3.077320535662
  Standard error                        +/-           0.004180928459

  e-n interaction                    (au) =         -26.872039486250
  Standard error                        +/-           0.058464096700

  Variance of local energy           (au) =          32.373484888161
  Standard error                        +/-           5.417361252456

  Maximum distance from origin       (au) =          10.116368807689


 Time taken in block    : : :        2.4100


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

 Acceptance ratio <level 1>        (%)  =  63.5812
 Acceptance ratio <levels 1-2>     (%)  =  51.1907
 Diffusion constant           (Bohr^2)  = 3.7463E-02
 Correlation time              (steps)  = 2.6649E+00 +- 5.2470E-02
 Efficiency               (au^-2 s^-1)  = 4.8995E+02
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -5.588265495486
  Standard error                        +/-           0.017471656149

  Kinetic energy KEI (used in Total) (au) =          17.989926992950
  Standard error                        +/-           0.062420825098

  Kinetic energy TI                  (au) =          18.210964331927
  Standard error                        +/-           0.192086434526

  Kinetic energy FISQ                (au) =          18.432001670903
  Standard error                        +/-           0.374831037768

  Potential energy                   (au) =         -23.578192488437
  Standard error                        +/-           0.061643149566

  e-e interaction                    (au) =           3.093659410659
  Standard error                        +/-           0.004562720491

  e-n interaction                    (au) =         -26.671851899096
  Standard error                        +/-           0.062801657759

  Variance of local energy           (au) =          30.758586319686
  Standard error                        +/-           3.846827154978

  Maximum distance from origin       (au) =          10.630569502673


 Time taken in block    : : :        2.4901


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

 Acceptance ratio <level 1>        (%)  =  63.4906
 Acceptance ratio <levels 1-2>     (%)  =  51.1233
 Diffusion constant           (Bohr^2)  = 3.7098E-02
 Correlation time              (steps)  = 2.8090E+00 +- 5.4701E-02
 Efficiency               (au^-2 s^-1)  = 4.6454E+02
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -5.575532375479
  Standard error                        +/-           0.016503246658

  Kinetic energy KEI (used in Total) (au) =          18.108052606590
  Standard error                        +/-           0.062514927407

  Kinetic energy TI                  (au) =          18.011130525424
  Standard error                        +/-           0.091302537932

  Kinetic energy FISQ                (au) =          17.914208444258
  Standard error                        +/-           0.173771572357

  Potential energy                   (au) =         -23.683584982068
  Standard error                        +/-           0.061550170102

  e-e interaction                    (au) =           3.105707738255
  Standard error                        +/-           0.004554276730

  e-n interaction                    (au) =         -26.789292720323
  Standard error                        +/-           0.062870752302

  Variance of local energy           (au) =          27.175437033261
  Standard error                        +/-           1.381970598067

  Maximum distance from origin       (au) =          12.228856689537


 Time taken in block    : : :        2.8200


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

 Acceptance ratio <level 1>        (%)  =  63.6307
 Acceptance ratio <levels 1-2>     (%)  =  51.1734
 Diffusion constant           (Bohr^2)  = 3.7966E-02
 Correlation time              (steps)  = 2.8874E+00 +- 5.5900E-02
 Efficiency               (au^-2 s^-1)  = 4.8636E+02
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -5.590164666133
  Standard error                        +/-           0.015768814556

  Kinetic energy KEI (used in Total) (au) =          17.635681618331
  Standard error                        +/-           0.057216045360

  Kinetic energy TI                  (au) =          17.663977838081
  Standard error                        +/-           0.053910489502

  Kinetic energy FISQ                (au) =          17.692274057830
  Standard error                        +/-           0.095901087709

  Potential energy                   (au) =         -23.225846284465
  Standard error                        +/-           0.056494841298

  e-e interaction                    (au) =           3.087804781980
  Standard error                        +/-           0.004362577910

  e-n interaction                    (au) =         -26.313651066445
  Standard error                        +/-           0.057858018896

  Variance of local energy           (au) =          24.986214732693
  Standard error                        +/-           0.697737175842

  Maximum distance from origin       (au) =          10.864936946158


 Time taken in block    : : :        2.8500


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

 Acceptance ratio <level 1>        (%)  =  63.2870
 Acceptance ratio <levels 1-2>     (%)  =  51.0118
 Diffusion constant           (Bohr^2)  = 3.7730E-02
 Correlation time              (steps)  = 2.8759E+00 +- 5.5289E-02
 Efficiency               (au^-2 s^-1)  = 5.3754E+02
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -5.548530971108
  Standard error                        +/-           0.015522037415

  Kinetic energy KEI (used in Total) (au) =          17.954559322608
  Standard error                        +/-           0.068266198897

  Kinetic energy TI                  (au) =          17.878285337121
  Standard error                        +/-           0.076736167265

  Kinetic energy FISQ                (au) =          17.802011351633
  Standard error                        +/-           0.142993161410

  Potential energy                   (au) =         -23.503090293717
  Standard error                        +/-           0.067759924885

  e-e interaction                    (au) =           3.099256575588
  Standard error                        +/-           0.004330524111

  e-n interaction                    (au) =         -26.602346869305
  Standard error                        +/-           0.068633088300

  Variance of local energy           (au) =          24.136733820335
  Standard error                        +/-           0.920682398675

  Maximum distance from origin       (au) =          11.428708683788


 Time taken in block    : : :        2.6800


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

 Acceptance ratio <level 1>        (%)  =  63.3679
 Acceptance ratio <levels 1-2>     (%)  =  51.0423
 Diffusion constant           (Bohr^2)  = 3.7424E-02
 Correlation time              (steps)  = 2.8558E+00 +- 5.4768E-02
 Efficiency               (au^-2 s^-1)  = 6.0533E+02
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -5.565561170220
  Standard error                        +/-           0.015192263113

  Kinetic energy KEI (used in Total) (au) =          18.267713058885
  Standard error                        +/-           0.069788914276

  Kinetic energy TI                  (au) =          17.816762151411
  Standard error                        +/-           0.066533813762

  Kinetic energy FISQ                (au) =          17.365811243937
  Standard error                        +/-           0.115710982694

  Potential energy                   (au) =         -23.833274229105
  Standard error                        +/-           0.069502255392

  e-e interaction                    (au) =           3.133425846717
  Standard error                        +/-           0.004735224356

  e-n interaction                    (au) =         -26.966700075821
  Standard error                        +/-           0.070618325271

  Variance of local energy           (au) =          23.231334347665
  Standard error                        +/-           0.612789117731

  Maximum distance from origin       (au) =          11.290674947191


 Time taken in block    : : :        2.4901


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

 Acceptance ratio <level 1>        (%)  =  63.5739
 Acceptance ratio <levels 1-2>     (%)  =  51.2293
 Diffusion constant           (Bohr^2)  = 3.7518E-02
 Correlation time              (steps)  = 2.6809E+00 +- 4.9951E-02
 Efficiency               (au^-2 s^-1)  = 5.2248E+02
 No. of VMC steps per MPI process       = 12500

  Block average energies (au)

  Total energy                       (au) =          -5.599688657959
  Standard error                        +/-           0.016586147346

  Kinetic energy KEI (used in Total) (au) =          18.007741826737
  Standard error                        +/-           0.067351483902

  Kinetic energy TI                  (au) =          17.949589457894
  Standard error                        +/-           0.094460458220

  Kinetic energy FISQ                (au) =          17.891437089051
  Standard error                        +/-           0.182437771598

  Potential energy                   (au) =         -23.607430484696
  Standard error                        +/-           0.066998334530

  e-e interaction                    (au) =           3.078994283361
  Standard error                        +/-           0.004345259381

  e-n interaction                    (au) =         -26.686424768057
  Standard error                        +/-           0.067872834693

  Variance of local energy           (au) =          27.997446669175
  Standard error                        +/-           1.457006288573

  Maximum distance from origin       (au) =          11.545038878278


 Time taken in block    : : :        2.5500

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -5.575100483474 +/- 0.005212143592      No correction
 -5.575100483474 +/- 0.008719379188      Correlation time method
 -5.575100483474 +/- 0.009473132209      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 27.249542105473 +- 1.067880895473

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


 Total CASINO CPU time  : : :      562.1900
 Total CASINO real time : : :      573.1480


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2019/06/01 12:56:47.016

Job finished: Сб июн  1 12:56:47 +07 2019
