CASINO v2.12.1 (7 March 2013)
Running on dirac [linuxpc-gcc-parallel]
Binary compiled in opt mode
Job started: Sat Jun 22 23:50:32 CEST 2013
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                     The Cambridge Quantum Monte Carlo Code
                         CASINO v2.12.1 (7 March 2013)

      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: www.tcm.phy.cam.ac.uk/~mdt26/casino2.html

                      Current contact: mdt26 at cam.ac.uk

         No redistribution or modification without explicit permission.

 ------------------------------------------------------------------------------
 Started 2013/06/22 23:42:28.225

 Running in parallel on 48 processors.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  14
 NED (num down spin electrons)            :  14
 RUNTYPE (type of run)                    :  vmc_opt
 PSI_S  (form for [anti]symmetrizing wfn) :  slater
 ATOM_BASIS_TYPE (atom-centred orb basis) :  gaussian
 INTERACTION (interaction type)           :  ewald
 TESTRUN (read input data,print and stop) :  F
 PERIODIC                                 :  T
 NPCELLS (num primitive cells)            :  8
 COMPLEX_WF (complex Slater wave fn.)     :  F
 NEIGHPRINT (neighbour analysis)          :  0
 USE_JASTROW (use Jastrow factor)         :  T
 BACKFLOW (use backflow corrections)      :  F
 DBARRC (DBAR recalculation period)       :  100000
 USE_ORBMODS (use orbitals modifications) :  F
 CUSP_CORRECTION                          :  T
 MOLGSCREENING                            :  F
 NON_LOCAL_GRID (NL integration grid)     :  4
 E_OFFSET (energy offset)                 :  0.0000
 GAUTOL  (Gaussian evaluation tolerance)  :  7.0
 SPARSE                                   :  F
 CHECKPOINT (checkpointing level)         :  1
 CHECKPOINT_NCPU (chkpnt group size)      :  48
 CON_LOC (Dir to read/write config.*)     :  ./
 RELATIVISTIC                             :  F

 VMC/Variance minimization input parameters
 ==========================================
 NEWRUN (start new run)                   :  T
 VMC_METHOD (choice of VMC algorithm)     :  1
 DTVMC (VMC timestep)                     :  1.0000E-01
 OPT_DTVMC (VMC timestep optimization)    :  1
 VMC_NSTEP (num VMC steps)                :  5000
 VMC_NCONFIG_WRITE (num configs to write) :  5000
 VMC_NBLOCK (num VMC blocks)              :  1
 VMC_EQUIL_NSTEP (num equil steps)        :  1000
 VMC_DECORR_PERIOD (length of inner loop) :  3
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 MAKEMOVIE                                :  F
 FORCES                                   :  F
 OPT_CYCLES (num optimization cycles)     :  8
 POSTFIT_VMC (perform post-fit VMC calc)  :  T
 POSTFIT_KEEP_CFG (keep post-fit VMC cfgs):  F
 OPT_NOCTF_CYCLES (fixed cutoff cycles)   :  0
 OPT_INFO (information level)             :  2
 OPT_JASTROW (opt Jastrow factor)         :  T
 OPT_DET_COEFF (opt det coeffs)           :  F
 OPT_ORBITALS (opt orbitals)              :  F
 OPT_BACKFLOW (opt backflow params)       :  F
 OPT_FIXNL (fix nonlocal energy)          :  T
 OPT_MAXITER (max num iterations)         :  4
 OPT_MAXEVAL (max num evaluations)        :  200
 VM_SMOOTH_LIMITS (smooth limiting)       :  T
 VM_REWEIGHT (reweighting)                :  F
 VM_FILTER (filter outlying configs)      :  F
 VM_USE_E_GUESS (use guess energy)        :  F

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

 Number of diffusion types : 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
 Random-number generator will be started from saved state.

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

 Reading parameters.casl
 =======================
 File parameters.casl not present.

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

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

 Title : m

 Generating code                           :  CRYSTAL2009
 Method                                    :  RHF
 DFT functional                            :  None
 Periodicity                               :  3 (solid)
 Spin restricted?                          :  Yes

 Electrons per cell                        :  3

 K space net information

 No. k points                              :  8
 No. real k points                         :  8
 No. complex k points                      :  0
 k point coords
 1    0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00
 2   -2.7828242886549E-01 2.7828242886549E-01 2.7828242886549E-01
 3    2.7828242886549E-01-2.7828242886549E-01 2.7828242886549E-01
 4    2.7828242886549E-01 2.7828242886549E-01 2.7828242886549E-01
 5    2.7828242886549E-01 2.7828242886549E-01-2.7828242886549E-01
 6    0.0000000000000E+00 0.0000000000000E+00 5.5656485773098E-01
 7    5.5656485773098E-01 0.0000000000000E+00 0.0000000000000E+00
 8    0.0000000000000E+00 5.5656485773098E-01 0.0000000000000E+00

 Basis set information (numbers per primitive cell)

 Number of atoms                           :  2
 Number of shells                          :  17
 Number of basis fns                       :  51
 Number of primitives                      :  60
 Highest ang momentum                      :  3

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 Li    0.000    0.000    0.000
                             1-   1  s
                                         8.400E+02     8.941E-01
                                         2.175E+02     1.045E+00
                                         7.230E+01     1.803E+00
                                         1.966E+01     3.697E+00
                                         5.044E+00     4.660E+00
                                  2sp
                                         1.478E+00 2.323E+00 5.649E+00
                                  6sp
                                         4.790E-01 9.980E-01 1.381E+00
                            10-  14  d
                                         6.000E-01     1.637E+00
   2 I     5.645    5.645    5.645
                            15-  15  s
                                         5.547E+03     1.734E-01
                                         8.382E+02     2.656E-01
                                         1.822E+02     2.394E-01
                                         3.121E+01    -9.877E-01
                                         1.953E+01     3.762E+00
                                         8.241E+00    -6.317E+00
                                         2.195E+00     2.753E+00
                                         1.109E+00     8.636E-01
                                         3.746E-01     1.846E-02
                                         8.106E-02     2.895E-04
                            16-  16  s
                                         5.547E+03    -1.392E-01
                                         8.382E+02    -2.349E-01
                                         1.822E+02    -1.704E-01
                                         3.121E+01     4.779E-01
                                         1.953E+01    -2.422E+00
                                         8.241E+00     4.882E+00
                                         2.195E+00    -3.085E+00
                                         1.109E+00    -1.313E+00
                                         3.746E-01     8.065E-01
                                         8.106E-02     6.458E-02
                            17-  17  s
                                         3.746E-01     8.300E-01
                            18-  18  s
                                         1.771E-01     4.732E-01
                            19-  19  s
                                         1.001E-01     3.085E-01
                            20-  22  p
                                         1.890E+02     1.421E+00
                                         2.129E+01     5.853E+00
                                         1.004E+01    -1.458E+01
                                         3.452E+00     5.570E+00
                                         1.975E+00     4.339E+00
                                         1.024E+00     9.471E-01
                                         4.494E-01     3.290E-02
                                         1.866E-01     2.220E-04
                                         7.348E-02     8.037E-05
                            23-  25  p
                                         1.890E+02    -6.219E-01
                                         2.129E+01    -1.852E+00
                                         1.004E+01     5.154E+00
                                         3.452E+00    -2.560E+00
                                         1.975E+00    -1.822E+00
                                         1.024E+00    -4.088E-01
                                         4.494E-01     4.788E-01
                                         1.866E-01     2.446E-01
                                         7.348E-02     3.262E-02
                            26-  28  p
                                         5.981E-01     1.823E+00
                            29-  31  p
                                         9.618E-02     1.857E-01
                            32-  36  d
                                         1.327E+02     1.591E+01
                                         3.761E+01     1.348E+01
                                         1.039E+01    -1.320E+01
                                         6.490E+00     1.411E+01
                                         3.455E+00     1.515E+01
                                         1.844E+00     6.267E+00
                            37-  41  d
                                         9.625E-01     3.744E+00
                            42-  46  d
                                         4.729E-01     1.079E+00
                            47-  51  d
                                         1.932E-01     2.254E-01
 ------------------------------------------------------------------
 Single determinant :

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

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

 Ion type 1, atomic no 3, file=li_pp.data
 Pseudopotential file does not exist.

 This ion type will be treated as all-electron.
 Ionic charge                            : 3.000000000000

 Ion type 2, atomic no 53, file=i_pp.data
 Title:  Pseudopotential Title goes here

 Number of grid points                   :  1695
 Pseudo-charge                           :  25.0
 Local cutoff radius (au)                :  1.462241
 Non-local cutoff radius (au)            :  1.462241
 Local potential angular momentum        :  2
 Deviation from z/r at cutoff radius     :  0.8592796873E-05
 Non-local potential angular momentum    :  0
 Deviation from vlocal at cutoff radius  :  0.8222368553E-05
 Non-local potential angular momentum    :  1
 Deviation from vlocal at cutoff radius  :  0.6476490906E-05

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

 Simulation cell : 3D periodic (supercell geometry)
 Primitive cells : 2 x 2 x 2 = 8

 Primitive cell lattice vectors (au)
 ------------------------------------------------------------------
               0.000000000000     5.644611962023     5.644611962023
               5.644611962023     0.000000000000     5.644611962023
               5.644611962023     5.644611962023     0.000000000000

 Primitive cell reciprocal lattice vectors (au)
 ------------------------------------------------------------------
              -0.556564857731     0.556564857731     0.556564857731
               0.556564857731    -0.556564857731     0.556564857731
               0.556564857731     0.556564857731    -0.556564857731

 Primitive cell volume                           0.359693235983E+03

 Simulation cell lattice vectors (au)
 ------------------------------------------------------------------
               0.000000000000    11.289223924046    11.289223924046
              11.289223924046     0.000000000000    11.289223924046
              11.289223924046    11.289223924046     0.000000000000

 Simulation cell reciprocal lattice vectors (au)
 ------------------------------------------------------------------
              -0.278282428865     0.278282428865     0.278282428865
               0.278282428865    -0.278282428865     0.278282428865
               0.278282428865     0.278282428865    -0.278282428865

 Simulation cell volume                          0.287754588786E+04
 Radius of sphere inscribed in Wigner-Seitz cell 0.798268679103E+01


 Atom Atno  Type  Position (fractional)            Position (Cartesian au)
 ------------------------------------------------------------------------------
    1   3   1     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000
    2  53   2     0.5000     0.5000     0.5000     5.6446     5.6446     5.6446
    3   3   1     0.0000    -0.0000     1.0000     5.6446     5.6446     0.0000
    4  53   2     0.5000     0.5000     1.5000    11.2892    11.2892     5.6446
    5   3   1     0.0000     1.0000    -0.0000     5.6446     0.0000     5.6446
    6  53   2     0.5000     1.5000     0.5000    11.2892     5.6446    11.2892
    7   3   1     0.0000     1.0000     1.0000    11.2892     5.6446     5.6446
    8  53   2     0.5000     1.5000     1.5000    16.9338    11.2892    11.2892
    9   3   1     1.0000     0.0000    -0.0000     0.0000     5.6446     5.6446
   10  53   2     1.5000     0.5000     0.5000     5.6446    11.2892    11.2892
   11   3   1     1.0000     0.0000     1.0000     5.6446    11.2892     5.6446
   12  53   2     1.5000     0.5000     1.5000    11.2892    16.9338    11.2892
   13   3   1     1.0000     1.0000    -0.0000     5.6446     5.6446    11.2892
   14  53   2     1.5000     1.5000     0.5000    11.2892    11.2892    16.9338
   15   3   1     1.0000     1.0000     1.0000    11.2892    11.2892    11.2892
   16  53   2     1.5000     1.5000     1.5000    16.9338    16.9338    16.9338

 Crystal appears to have inversion symmetry.

 Neighbour analysis of atoms in zero primitive cell
 --------------------------------------------------
   Atom   N     R(Ang)     R(au)                    Neighbours
   1 Li   6     2.9870     5.6446   2 I   -1 0 0   2 I    0-1 0   2 I    0 0-1
                                    2 I   -1-1 0   2 I   -1 0-1   2 I    0-1-1

   2 I    6     2.9870     5.6446   1 Li   1 0 0   1 Li   0 1 0   1 Li   0 0 1
                                    1 Li   1 1 0   1 Li   1 0 1   1 Li   0 1 1

 Warning : [GWFDET_SETUP] Number of up/down electrons in input file differs
 from that provided in gwfn.data. You may want to check the values of NEU and
 NED in the input file.


 npcells : 8
 gwfn_netot_per_cell*npcells-excitations : 224
 neu : 14 ned : 14


 Partially occupied strictly degenerate states at Fermi level.

 Degeneracy of highest occupied level (exact)         :  3
                                      (within 10^-6)  :  377
 State occupation
 ================
 METALLIC STATE DETECTED
 Number of doubly-occupied states filled at each k point:
     k    nband
     1     1
     2     2
     3     2
     4     2
     5     2
     6     2
     7     1
     8     2

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

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

 Interactions
 ============
 Interaction type: Coulomb

 Setup 3D Ewald interaction.

 No. of G in reciprocal space sum   :  90
 No. of vectors in real space sum   :  19
 Maximum |G|^2 (au)                 :  0.63269606E-01
 Gamma^(1/2) = Gaussian half-width  :  1.96856887E-01
 Electron self-image term (au)      :  -0.20306365468529952

 Ionic repulsion energy (au/primitive cell)
 ==========================================
 EIONION from file  : -135.982001258640
 Calculated EIONION : -135.981999683123

 Calculated and input nuclear repulsion energies agree.

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

 Title: Nickel oxide, ferromagnetic, 333

 Truncation order                   :  2
 Local energy is discontinuous at cutoffs.

 U term:
  SET 1
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Expansion order (N_u)            :  10
   Spin dependence                  :  1
   Using default cutoff length L_u.
   Cutoff             (optimizable) :  7.982678808339259E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  20
   (In addition to the cutoff length.)

 Chi term:
  Number of sets                    :  2
  SET 1:
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Number of atoms in set           :  8
   The atoms are:
    1    3    5    7    9   11   13   15
   Electron-nucleus cusp not imposed in Jastrow
   Expansion order (N_chi)          :  8
   Spin dependence                  :  0
   Using default cutoff length L_chi.
   Cutoff             (optimizable) :  4.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  8
   (In addition to the cutoff length.)
  SET 2:
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Number of atoms in set           :  8
   The atoms are:
    2    4    6    8   10   12   14   16
   Electron-nucleus cusp not imposed in Jastrow
   Expansion order (N_chi)          :  8
   Spin dependence                  :  0
   Using default cutoff length L_chi.
   Cutoff             (optimizable) :  4.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  8
   (In addition to the cutoff length.)

 F term:
  Number of sets                    :  2
  SET 1:
   Number of atoms in set           :  8
   The atoms are:
    1    3    5    7    9   11   13   15
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  2
   Expansion order (N_f_ee)         :  2
   Spin dependence                       :  0
   Using default cutoff length L_f.
   Cutoff             (optimizable) :  3.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  8
   (In addition to the cutoff length.)
  SET 2:
   Number of atoms in set           :  8
   The atoms are:
    2    4    6    8   10   12   14   16
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  2
   Expansion order (N_f_ee)         :  2
   Spin dependence                       :  0
   Using default cutoff length L_f.
   Cutoff             (optimizable) :  3.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  8
   (In addition to the cutoff length.)

 Finished reading Jastrow factor from correlation.data.

 Imposed symmetry and no-cusp constraints on gamma array.
 Checked that gamma array satisfies its constraints.
 Polynomials constructed.
 Checked that cusp and cutoff conditions are satisfied.

 Finished Jastrow setup.

 Initial Jastrow set is empty.
 Will not use a Jastrow factor in first VMC run.

 Non-local integration grids
 ===========================
 Ion type            :  1
 Non-local grid no.  :  4
 Lexact              :  5
 Number of points    :  12

 Ion type            :  2
 Non-local grid no.  :  4
 Lexact              :  5
 Number of points    :  12


 Setup complete.

 Writing parameters to correlation.out.0.

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


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

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Ion,    # up-spin, # down-spin
 1            1          1
 2            1          1
 3            1          1
 4            1          1
 5            1          1
 6            1          1
 7            1          1
 8            1          1
 9            1          1
 10           1          1
 11           1          1
 12           1          1
 13           1          1
 14           1          1
 15           0          0
 16           0          0
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (1000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  9.4824E-02
 Done. [total CPU time: 3s]

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

 Starting VMC.

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

 Acceptance ratio         (%)  =  50.0205
 Diffusion constant  (Bohr^2)  = 2.3054E-03
 Correlation time     (steps)  = 3.2779E+00 +- 4.5975E-01
 Efficiency      (au^-2 s^-1)  = 2.3802E+00

  Block average energies (au per primitive cell)

  Total energy                       (au) =        -193.181053758657
  Standard error                        +/-           0.018646698593

  Kinetic energy KEI (used in Total) (au) =          13.360884219904
  Standard error                        +/-           0.050532926335

  Kinetic energy TI                  (au) =          13.270930161112
  Standard error                        +/-           0.084592016172

  Kinetic energy FISQ                (au) =          13.180976102321
  Standard error                        +/-           0.162729696435

  Potential energy                   (au) =         -70.559938295437
  Standard error                        +/-           0.060400127365

  Ewald e-e interaction              (au) =           2.732775552758
  Standard error                        +/-           0.008351147286

  Ewald e-i interaction (local)      (au) =         -77.982695874906
  Standard error                        +/-           0.066709715939

  Ewald e-i interaction (non-local)  (au) =           4.689982026711
  Standard error                        +/-           0.052363093270

  Constant energy contributions      (au) =        -135.981999683123

  Var. of local energy per sim. cell (au) =         128.168785765718
  Standard error                        +/-           3.257183763034


 Time taken in block    : : :        5.0400

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 128.168785765718

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

 Reblocked VMC energy:     -193.181053758657 +/-        0.023266407955
 Bad reblock convergence. Too few data points? Standard error in standard
 error larger than 10%.

 Reblock data for energy:
      mean:   -193.181053758657 +/-       0.023266407955
    stderr:      0.023266407955 +/-       0.004703348226
    errfac:      1.247749452339 +/-       0.252234903818
    N_corr:      1.556878695812 +/-       0.629451926198
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   1.864670E-02   1.292916E-03
            2   2.187061E-02   2.149739E-03
            4   2.647341E-02   3.711471E-03
            8   2.326641E-02   4.703348E-03  *** BEST ***
           16   2.670141E-02   7.827545E-03
           32   2.655512E-02   1.188373E-02
   ------------------------------------------------------

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


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

 ==================================================
 PERFORMING VARIANCE MINIMIZATION CALCULATION No. 1
 ==================================================

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

 Number of nodes                                       : 48
 Number of configurations per node                     : 105
 Total number of configurations                        : 5040

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             57
 Number of configurations       :            105
 -----------------------------------------------
 Electron positions             :       68.9 KiB
 Other energy buffers           :          840 B
 Local energies                 :       2.23 MiB
 NL2SOL work array (real)       :       2.35 MiB
 NL2SOL work array (int)        :          468 B
 -----------------------------------------------
 Total memory required          :       4.65 MiB
 -----------------------------------------------

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

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

 Current parameters:
 Ju  7.98267881E+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 JX  4.00000000E+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     4.00000000E+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 Jf  3.00000000E+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
     3.00000000E+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.)  :   3.725131E+02
 Unreweighted mean energy (a.u./unit cell)  :  -1.942405E+02

 Computing derivatives.
 Done. [total CPU time: 33s]

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

 Current parameters:
 Ju  6.28010644E+00     2.29588213E-02    -1.18453136E-03     3.18570785E-04
    -1.01986718E-04    -7.25589892E-06     1.08278370E-06     1.90088600E-07
    -1.01193044E-08    -4.00554436E-10     1.16530444E-11     9.81306380E-03
    -3.69489427E-03     1.02635211E-03    -9.90863252E-05    -1.50745540E-05
     1.72622648E-07     2.22014866E-07     1.26414266E-08    -1.92532829E-09
     3.19969044E-11 JX  4.00000000E+00    -4.28550328E-04    -1.40693726E-01
     2.48911287E-02     6.10667305E-02     2.44621983E-02    -1.02927376E-02
    -2.72817551E-03     6.83171723E-04     4.00000000E+00     2.93685043E-03
    -1.62489015E-02     2.08178308E-02    -1.09568355E-01     4.19768376E-03
     3.11522286E-02    -1.54104698E-02     1.89316033E-03 Jf  3.00000000E+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
     3.00000000E+00    -4.58354834E-03     6.30153173E-03    -1.18484610E-02
     3.81653564E-03    -1.45560611E-03     2.64316216E-03    -2.99382743E-04
     2.61854154E-03

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   3.725131E+02 ->   2.701350E+01
 Unreweighted mean energy (a.u./unit cell)  :  -1.942405E+02 ->  -1.950727E+02


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 33s]

 Optimization monitor :
 ----------------------
 Function evaluations : 3
 NL2SOL iteration     : 2

 Current parameters:
 Ju  6.34177656E+00    -1.94790333E-02    -5.62934999E-03     1.62126471E-02
    -2.30170529E-02     1.69558949E-02    -6.61262868E-03     1.31581245E-03
    -1.07999656E-04    -9.77818952E-07     4.32159593E-07    -2.90703779E-02
    -4.71096932E-03     3.24555200E-03    -4.49986972E-03     3.77676528E-03
    -1.46145212E-03     2.18765635E-04     6.99953117E-06    -4.75073917E-06
     3.14939767E-07 JX  4.01063179E+00    -5.09616001E+01    -9.25748559E+00
    -7.25951321E+00     1.35119897E+01    -2.23515989E+01     1.54694352E+01
    -4.14609148E+00     3.77918699E-01     8.06619754E-01    -4.61760301E+01
    -8.15939587E+00    -3.43516296E+00     2.74523835E+00    -1.89520825E-02
    -4.28024180E-01     3.48500274E-02     5.42186461E-02 Jf  3.00000000E+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
     2.83823137E+00    -1.19430655E-04     1.32253111E-02    -1.37327503E-02
     1.41302020E-03    -1.00839521E-03     6.13299328E-03    -1.78076390E-03
     2.68595337E-03

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   2.701350E+01 ->   1.106504E+07
 Unreweighted mean energy (a.u./unit cell)  :  -1.950727E+02 ->  -1.769131E+03


 Writing parameters to correlation.out.1.

 Current parameters:
 Ju  6.39603324E+00    -1.59304639E-02     1.50498773E-03    -3.81343751E-03
     2.94242345E-03    -6.68464111E-04    -2.35908851E-05     1.90968740E-05
     5.41398027E-07    -2.94877010E-07    -5.36356863E-10    -2.85519637E-02
    -3.52970008E-03    -6.66355850E-04     1.23117559E-03    -2.45099402E-04
    -4.96896477E-05     1.33618367E-05     1.34571488E-06    -2.25670416E-07
    -1.29911877E-08 JX  4.00628951E+00    -2.85124969E+01    -6.02067110E+00
     8.65671421E-02    -1.06990982E+00    -3.99142047E+00     4.83043388E+00
    -1.54020688E+00     1.52433772E-01     6.94412603E+00    -2.81791080E+00
    -5.15556029E-01    -1.30037324E-01     2.86106844E-01     2.84566814E-03
     6.25384331E-02    -6.35139029E-02     2.17261787E-02 Jf  3.00000000E+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
     2.79168874E+00    -3.78267615E-04     1.33148875E-02    -1.44218016E-02
     1.70911387E-03    -1.18899308E-03     6.12824145E-03    -1.76466654E-03
     2.86247877E-03

 Rejected step:
 Variance  :   1.106504E+07 ->   1.835060E+17
 Energy    :  -1.769131E+03 ->  -5.152207E+07

 Current parameters:
 Ju  6.31960160E+00    -1.45050923E-02    -3.55907940E-04     4.03196216E-05
     4.07277265E-04    -6.15176468E-05    -6.03262278E-07     9.49342873E-07
     2.59766620E-08    -2.25845289E-08    -1.50298125E-09    -2.94070547E-02
    -4.48517633E-03     1.20883368E-03     6.16765970E-05    -5.60559171E-05
     7.95477925E-06     1.89059667E-06     2.18018919E-08    -4.59351055E-08
    -2.61259175E-09 JX  4.00446074E+00    -8.80721926E+00    -2.09645047E+00
     8.50578371E-01    -2.71195668E+00     1.92005129E+00    -1.33964123E-01
    -1.19908255E-01     1.90341746E-02     6.93064948E+00     3.98124133E-01
     3.69591949E-02     1.47770085E-01    -5.36260939E-02     9.93655290E-02
     2.53983604E-02    -3.82002923E-02     1.19743735E-02 Jf  3.00000000E+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
     2.69863834E+00    -8.60951574E-04     1.32489388E-02    -1.54527224E-02
     2.28724283E-03    -1.55902112E-03     5.99311901E-03    -1.65462290E-03
     3.06937198E-03

 Rejected step:
 Variance  :   1.106504E+07 ->   1.124631E+16
 Energy    :  -1.769131E+03 ->  -1.228695E+07

 Current parameters:
 Ju  6.25342054E+00    -7.86070043E-03    -9.01612595E-04     7.65189649E-04
     1.22607125E-05    -3.73864778E-06     3.77447628E-07     1.00590940E-08
    -4.22229843E-08    -5.13387918E-09    -1.41656974E-10    -1.80220785E-02
    -4.13377209E-03     1.29547298E-03    -1.69726779E-05    -5.93066267E-06
     8.37507396E-07     1.86546221E-07    -1.27645377E-08    -7.29868065E-09
    -1.80324431E-10 JX  4.00424111E+00    -3.05314004E+00    -6.71282440E-01
    -6.12696259E-01     4.51997611E-01     8.46003837E-02    -3.09431232E-02
    -9.00946010E-03     1.98353455E-03     4.25040211E+00     3.70329170E-02
    -2.96433943E-02     5.83912253E-02    -9.88213115E-02     1.61757289E-02
     3.08395088E-02    -1.80798850E-02     2.77767814E-03 Jf  3.00000000E+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
     2.82616077E+00    -4.31179514E-04     1.13554237E-02    -1.26658407E-02
     2.03618357E-03    -1.43950282E-03     4.74789149E-03    -1.22858298E-03
     2.27691654E-03

 Rejected step:
 Variance  :   1.106504E+07 ->   3.897945E+01
 Energy    :  -1.769131E+03 ->  -1.937617E+02

 Current parameters:
 Ju  6.20493278E+00     6.75372577E-04    -1.02887700E-03     5.48910681E-04
    -7.72382052E-05    -5.74475855E-06     1.11403853E-06     1.79826759E-07
    -1.27567569E-08    -8.23272952E-10    -2.18487708E-12    -6.20615270E-03
    -4.17929746E-03     1.20448650E-03    -7.07629744E-05    -1.18899937E-05
     4.92515587E-07     2.50145897E-07     1.45209427E-08    -1.89444322E-09
     2.85184963E-11 JX  4.00062624E+00    -1.63040781E+00    -5.74381531E-01
    -3.95335809E-02     1.37026484E-01     3.46608136E-02    -1.08549980E-02
    -3.17773553E-03     6.28355389E-04     3.88038703E+00     8.06927109E-04
    -3.07282850E-02     3.99074096E-02    -1.00234240E-01     6.04306232E-03
     3.07778208E-02    -1.57463512E-02     1.84287731E-03 Jf  3.00000000E+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
     2.93773174E+00    -5.53213263E-04     7.95949688E-03    -9.55730849E-03
     2.16823655E-03    -1.33486640E-03     2.92848991E-03    -4.99613121E-04
     1.43011499E-03

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.106504E+07 ->   1.273501E+01
 Unreweighted mean energy (a.u./unit cell)  :  -1.769131E+03 ->  -1.945651E+02


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 33s]

 Optimization monitor :
 ----------------------
 Function evaluations : 8
 NL2SOL iteration     : 3

 Current parameters:
 Ju  6.20558377E+00    -5.10311932E-03    -1.61302781E-03     5.08311375E-04
    -6.64926299E-05    -3.77959960E-06     1.35327697E-06     2.05230358E-07
    -1.03676502E-08    -6.52160722E-10    -3.20337727E-13    -1.12970407E-02
    -4.50740984E-03     1.03822934E-03    -7.58372848E-05    -9.84864886E-06
     9.91982592E-07     3.28721647E-07     2.47865481E-08    -8.23304155E-10
     5.43162236E-11 JX  3.93786577E+00    -6.97337054E+00    -1.91514137E+00
     6.56034291E-01     2.39258079E-01     3.46958758E-02    -1.35874645E-02
    -3.96665132E-03     4.84345179E-04     3.90651450E+00     3.14486639E-03
    -3.69521895E-02     4.88655372E-02    -9.73180878E-02     6.34678188E-03
     3.09244156E-02    -1.55819817E-02     1.80897955E-03 Jf  3.00000000E+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
     2.92453186E+00     8.55942045E-04     8.88730648E-03    -8.41681834E-03
     1.87368606E-03    -1.28265891E-03     3.11681670E-03    -5.16793673E-04
     9.89576644E-04

 Rejected step:
 Variance  :   1.273501E+01 ->   1.715779E+02
 Energy    :  -1.945651E+02 ->  -1.947267E+02

 Current parameters:
 Ju  6.20448518E+00     2.60360576E-03    -1.14856117E-03     5.43686262E-04
    -7.73372566E-05    -5.74283981E-06     1.11426840E-06     1.79787024E-07
    -1.27743168E-08    -8.26875220E-10    -2.32225100E-12    -4.16635784E-03
    -4.29224009E-03     1.19756634E-03    -7.07640043E-05    -1.18281028E-05
     5.04024667E-07     2.51745354E-07     1.47153158E-08    -1.87507978E-09
     2.89704914E-11 JX  4.01146336E+00    -2.21929203E+00    -6.50420624E-01
     1.40541869E-02     1.44473960E-01     3.51413187E-02    -1.09399651E-02
    -3.23209052E-03     6.08419384E-04     3.86968813E+00    -1.71256316E-03
    -3.01881178E-02     4.08896881E-02    -9.95825135E-02     6.32784379E-03
     3.08562735E-02    -1.57441207E-02     1.82954418E-03 Jf  3.00000000E+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
     2.92854721E+00    -3.40870114E-04     7.96953952E-03    -9.57928873E-03
     2.34699061E-03    -1.32641400E-03     2.88045938E-03    -5.17304784E-04
     1.31937656E-03

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.273501E+01 ->   1.132123E+01
 Unreweighted mean energy (a.u./unit cell)  :  -1.945651E+02 ->  -1.946068E+02


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 33s]

 Optimization monitor :
 ----------------------
 Function evaluations : 10
 NL2SOL iteration     : 4

 Current parameters:
 Ju  6.20438630E+00     1.73768106E-03    -1.46273568E-03     5.42762734E-04
    -7.39593334E-05    -5.31035079E-06     1.14671807E-06     1.80206275E-07
    -1.31894519E-08    -9.22278464E-10    -5.92912300E-12    -3.61662955E-03
    -4.51720644E-03     1.14351246E-03    -7.59593622E-05    -1.19254691E-05
     5.48337443E-07     2.61056931E-07     1.59956438E-08    -1.74513674E-09
     3.18691685E-11 JX  3.84736874E+00    -3.00528314E+00    -4.52280702E-01
     1.13823283E-01     1.31039927E-01     3.16958277E-02    -1.12685146E-02
    -3.20020452E-03     6.37310474E-04     3.85969866E+00    -1.22373681E-03
    -3.22754422E-02     4.28244731E-02    -9.82924176E-02     6.85423953E-03
     3.10247430E-02    -1.57292590E-02     1.78380784E-03 Jf  3.00000000E+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
     2.90470032E+00     3.22891880E-04     8.17016138E-03    -9.06038145E-03
     2.46056980E-03    -1.23676237E-03     2.92179979E-03    -4.74031846E-04
     1.29642513E-03

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.132123E+01 ->   1.014610E+01
 Unreweighted mean energy (a.u./unit cell)  :  -1.946068E+02 ->  -1.946588E+02


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 33s]

 NL2SOL return code : 10
 Exceeded OPT_MAXITER iterations.

 Optimization halted: minimum not reached within target accuracy.

 Iterations           : 4
 Function evaluations : 15
 Variance reduced to  : 0.10146099E+02

 Writing parameters to correlation.out.1.


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

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


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

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Ion,    # up-spin, # down-spin
 1            1          1
 2            1          1
 3            1          1
 4            1          1
 5            1          1
 6            1          1
 7            1          1
 8            1          1
 9            1          1
 10           1          1
 11           1          1
 12           1          1
 13           1          1
 14           1          1
 15           0          0
 16           0          0
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (1000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  6.9860E-02
 Done. [total CPU time: 3s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  59.7851
 Acceptance ratio <levels 1-2>     (%)  =  49.6088
 Diffusion constant           (Bohr^2)  = 1.6557E-03
 Correlation time              (steps)  = 3.9983E+00 +- 9.4567E-01
 Efficiency               (au^-2 s^-1)  = 5.6729E-01

  Block average energies (au per primitive cell)

  Total energy                       (au) =        -182.542786866653
  Standard error                        +/-           0.056440828080

  Kinetic energy KEI (used in Total) (au) =          16.185047464723
  Standard error                        +/-           0.073850929931

  Kinetic energy TI                  (au) =          16.181702838147
  Standard error                        +/-           0.146198388132

  Kinetic energy FISQ                (au) =          16.178358211572
  Standard error                        +/-           0.293250763756

  Potential energy                   (au) =         -62.745834648252
  Standard error                        +/-           0.084879808919

  Ewald e-e interaction              (au) =           2.017260804622
  Standard error                        +/-           0.008252682006

  Ewald e-i interaction (local)      (au) =         -70.624421552700
  Standard error                        +/-           0.094580627186

  Ewald e-i interaction (non-local)  (au) =           5.861326099826
  Standard error                        +/-           0.062335756534

  Constant energy contributions      (au) =        -135.981999683123

  Var. of local energy per sim. cell (au) =         433.985124796394
  Standard error                        +/-          23.518720340836


 Time taken in block    : : :        5.1200

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 433.985124796394

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

 Reblocked VMC energy:     -182.542786866653 +/-        0.000000000000
 Reblocking not converged. Too few data points? Using unreblocked standard
 error.

 Reblock data for energy:
      mean:   -182.542786866653 +/-       0.000000000000
    stderr:      0.000000000000 +/-       0.000000000000
    errfac:      0.000000000000 +/-       0.000000000000
    N_corr:      0.000000000000 +/-       0.000000000000
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   5.644083E-02   3.913467E-03
            2   7.147942E-02   7.025963E-03
            4   9.386237E-02   1.315915E-02
            8   1.268951E-01   2.565209E-02
           16   1.745908E-01   5.118146E-02
           32   2.382822E-01   1.066341E-01
   ------------------------------------------------------

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


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

 ==================================================
 PERFORMING VARIANCE MINIMIZATION CALCULATION No. 2
 ==================================================

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

 Number of nodes                                       : 48
 Number of configurations per node                     : 105
 Total number of configurations                        : 5040

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             57
 Number of configurations       :            105
 -----------------------------------------------
 Electron positions             :       68.9 KiB
 Other energy buffers           :          840 B
 Local energies                 :       2.23 MiB
 NL2SOL work array (real)       :       2.35 MiB
 NL2SOL work array (int)        :          468 B
 -----------------------------------------------
 Total memory required          :       4.65 MiB
 -----------------------------------------------

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

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

 Current parameters:
 Ju  6.20438630E+00     1.73768106E-03    -1.46273568E-03     5.42762734E-04
    -7.39593334E-05    -5.31035079E-06     1.14671807E-06     1.80206275E-07
    -1.31894519E-08    -9.22278464E-10    -5.92912300E-12    -3.61662955E-03
    -4.51720644E-03     1.14351246E-03    -7.59593622E-05    -1.19254691E-05
     5.48337443E-07     2.61056931E-07     1.59956438E-08    -1.74513674E-09
     3.18691685E-11 JX  3.84736874E+00    -3.00528314E+00    -4.52280702E-01
     1.13823283E-01     1.31039927E-01     3.16958277E-02    -1.12685146E-02
    -3.20020452E-03     6.37310474E-04     3.85969866E+00    -1.22373681E-03
    -3.22754422E-02     4.28244731E-02    -9.82924176E-02     6.85423953E-03
     3.10247430E-02    -1.57292590E-02     1.78380784E-03 Jf  3.00000000E+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
     2.90470032E+00     3.22891880E-04     8.17016138E-03    -9.06038145E-03
     2.46056980E-03    -1.23676237E-03     2.92179979E-03    -4.74031846E-04
     1.29642513E-03

    Unreweighted variance of energy (a.u.)  :   1.487294E+03
 Unreweighted mean energy (a.u./unit cell)  :  -1.825428E+02

 Computing derivatives.
 Done. [total CPU time: 33s]

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

 Current parameters:
 Ju  7.85540995E-01    -2.36060978E-03     1.33408576E-03     5.00130368E-04
    -1.23934582E-04    -4.11312382E-05    -4.54514467E-06     7.01438410E-08
     1.22894740E-07     2.83045015E-08     1.88766172E-09    -4.10854644E-02
    -1.11481675E-02     2.34972759E-03    -2.86154888E-04    -7.15274223E-05
    -1.59755514E-06     1.58206757E-06     3.34686872E-07     1.93737676E-08
    -9.27116185E-09 JX  1.08529646E+00    -9.06320384E+00    -1.10105970E+00
     1.20003780E-01     1.83392542E-01     5.49007592E-02    -5.24449338E-03
    -2.58442140E-03     2.88076658E-04     4.03801873E+00    -4.74664233E-01
    -1.22781285E-01     1.12743544E-02    -1.06357007E-01    -3.16348205E-03
     2.86870089E-02    -1.51281349E-02     2.53166855E-03 Jf  3.00000000E+00
     1.98486289E+04     8.82163491E+03    -8.83547289E+02     4.39724169E+05
     1.10447058E+05    -6.90534513E+02    -1.06985710E+02    -7.00967755E+01
     3.96145056E+00    -1.79636733E-03     8.18527459E-03    -6.37660372E-03
    -3.28614639E-04    -2.20030795E-03    -1.16651359E-03     8.78251735E-04
    -1.59175897E-03

 Rejected step:
 Variance  :   1.487294E+03 ->   1.468101E+11
 Energy    :  -1.825428E+02 ->  -8.861247E+02

 Current parameters:
 Ju  2.95194387E+00     2.16315913E-03    -1.32826945E-03     5.56840407E-04
    -7.21840266E-05    -4.61801493E-06     1.38245769E-06     2.43584588E-07
     1.16357883E-09     1.93408966E-09     5.15983726E-10    -5.67363509E-03
    -4.93947070E-03     1.07381785E-03    -6.72438777E-05    -7.39718036E-06
     1.69157150E-06     4.95228400E-07     5.79624273E-08     4.97041925E-09
     9.97592911E-10 JX  3.76954781E+00    -2.96974149E+00    -4.47201955E-01
     1.14167190E-01     1.30724733E-01     3.14764830E-02    -1.13643629E-02
    -3.23422474E-03     6.26738039E-04     3.89800517E+00     1.35607256E-02
    -3.13632217E-02     4.70516791E-02    -9.29790121E-02     9.00651270E-03
     3.16595946E-02    -1.55530937E-02     1.83194631E-03 Jf  3.00000000E+00
    -1.12181312E+03     8.01390559E+02     1.75322202E+02     1.16257605E+04
    -5.65421638E+03     2.26966550E+02     2.30044103E+01     1.47621338E+01
     2.93320332E+00     4.37504180E-04     8.07947309E-03    -9.33456192E-03
     3.03535751E-03    -1.26980537E-03     2.97536793E-03    -5.16056222E-04
     1.02113118E-03

 Rejected step:
 Variance  :   1.487294E+03 ->   7.511111E+06
 Energy    :  -1.825428E+02 ->  -1.878517E+02

 Current parameters:
 Ju  5.96097058E+00     1.91313940E-03    -1.47314093E-03     5.30937185E-04
    -7.70414367E-05    -5.83277364E-06     1.07447235E-06     1.72477805E-07
    -1.35890794E-08    -8.40300461E-10     2.92629701E-11    -3.62720958E-03
    -4.53332038E-03     1.13667890E-03    -7.64663223E-05    -1.17977439E-05
     6.10749909E-07     2.78676295E-07     2.00377204E-08    -9.31577030E-10
     1.80709482E-10 JX  3.84054368E+00    -3.00314360E+00    -4.52227232E-01
     1.13694812E-01     1.30951638E-01     3.16548471E-02    -1.12842130E-02
    -3.20548484E-03     6.35697558E-04     3.86249364E+00    -5.16786381E-06
    -3.19803513E-02     4.36226693E-02    -9.74829063E-02     7.15813037E-03
     3.11117230E-02    -1.57054998E-02     1.79022379E-03 Jf  3.00000000E+00
    -3.38734197E+02     2.29439484E+02     5.13598536E+01     2.99418478E+03
    -1.61553401E+03     6.60702028E+01     6.72852629E+00     4.31859260E+00
     2.90735335E+00     3.27824763E-04     8.16158960E-03    -9.08961514E-03
     2.50702687E-03    -1.23939172E-03     2.93041878E-03    -4.75747233E-04
     1.28081911E-03

 Rejected step:
 Variance  :   1.487294E+03 ->   4.864108E+04
 Energy    :  -1.825428E+02 ->  -1.829376E+02

 Current parameters:
 Ju  6.18131198E+00     1.75526360E-03    -1.46407961E-03     5.41285067E-04
    -7.43533712E-05    -5.37997988E-06     1.13632238E-06     1.78891528E-07
    -1.33165278E-08    -9.27293130E-10    -4.31557574E-12    -3.61712598E-03
    -4.51858140E-03     1.14267419E-03    -7.60788840E-05    -1.19278997E-05
     5.51733589E-07     2.62334319E-07     1.63243750E-08    -1.67448608E-09
     4.53809586E-11 JX  3.84672401E+00    -3.00513637E+00    -4.52294724E-01
     1.13804192E-01     1.31029182E-01     3.16911749E-02    -1.12702355E-02
    -3.20077138E-03     6.37139661E-04     3.85995999E+00    -1.11240143E-03
    -3.22421486E-02     4.29087708E-02    -9.82089531E-02     6.88533470E-03
     3.10336228E-02    -1.57268351E-02     1.78446225E-03 Jf  3.00000000E+00
    -3.71798842E+01     2.51264356E+01     5.63001528E+00     3.26138425E+02
    -1.76782654E+02     7.24046890E+00     7.37520315E-01     4.73369464E-01
     2.90492801E+00     3.23147374E-04     8.16949552E-03    -9.06264000E-03
     2.46507141E-03    -1.23695115E-03     2.92258859E-03    -4.74115347E-04
     1.29527956E-03

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.487294E+03 ->   1.494202E+03
 Unreweighted mean energy (a.u./unit cell)  :  -1.825428E+02 ->  -1.825465E+02


 Writing parameters to correlation.out.2.

 Current parameters:
 Ju  6.19806094E+00     1.74251875E-03    -1.46311241E-03     5.42348755E-04
    -7.40699339E-05    -5.32995348E-06     1.14377631E-06     1.79830544E-07
    -1.32266780E-08    -9.24003974E-10    -5.53551855E-12    -3.61675753E-03
    -4.51757986E-03     1.14327756E-03    -7.59940269E-05    -1.19265263E-05
     5.49199214E-07     2.61395948E-07     1.60841286E-08    -1.72598225E-09
     3.55490141E-11 JX  3.84719216E+00    -3.00524442E+00    -4.52285052E-01
     1.13817869E-01     1.31036921E-01     3.16945327E-02    -1.12689922E-02
    -3.20036156E-03     6.37263209E-04     3.85977019E+00    -1.19333969E-03
    -3.22661852E-02     4.28477840E-02    -9.82693829E-02     6.86281594E-03
     3.10271917E-02    -1.57285906E-02     1.78398829E-03 Jf  3.00000000E+00
    -1.03087323E+01     6.96557229E+00     1.56086751E+00     9.03769100E+01
    -4.90049059E+01     2.00730837E+00     2.04469316E-01     1.31236514E-01
     2.90476202E+00     3.22956349E-04     8.16998311E-03    -9.06098579E-03
     2.46180665E-03    -1.23681239E-03     2.92201477E-03    -4.74052655E-04
     1.29611991E-03

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.494202E+03 ->   1.485624E+03
 Unreweighted mean energy (a.u./unit cell)  :  -1.825465E+02 ->  -1.825443E+02


 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 33s]

 Optimization monitor :
 ----------------------
 Function evaluations : 7
 NL2SOL iteration     : 2

 Current parameters:
 Ju  6.01437680E+00     1.87837748E-03    -1.47181945E-03     5.32729943E-04
    -7.65832537E-05    -5.75860256E-06     1.08384038E-06     1.73271148E-07
    -1.36011115E-08    -8.64025462E-10     2.19999457E-11    -3.62281525E-03
    -4.53029408E-03     1.13740505E-03    -7.65856339E-05    -1.18720505E-05
     5.88426426E-07     2.73257825E-07     1.88811049E-08    -1.15555294E-09
     1.40529462E-10 JX  3.84209741E+00    -3.00365412E+00    -4.52258516E-01
     1.13714003E-01     1.30967225E-01     3.16624113E-02    -1.12812501E-02
    -3.20447319E-03     6.36010118E-04     3.86188327E+00    -2.74236331E-04
    -3.20353946E-02     4.34659700E-02    -9.76444725E-02     7.09706902E-03
     3.10941885E-02    -1.57102982E-02     1.78892629E-03 Jf  2.99953325E+00
     7.24143216E-01     9.70420552E+00     4.28410409E+00     7.17052543E+01
    -4.71132030E+01    -6.61210563E+00     6.51684064E-01     5.76966100E-01
     2.90675655E+00     3.26501042E-04     8.16356724E-03    -9.08310981E-03
     2.49670376E-03    -1.23876584E-03     2.92854297E-03    -4.75289803E-04
     1.28453412E-03

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.485624E+03 ->   1.451197E+03
 Unreweighted mean energy (a.u./unit cell)  :  -1.825443E+02 ->  -1.825556E+02


 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 33s]

 Optimization monitor :
 ----------------------
 Function evaluations : 8
 NL2SOL iteration     : 3

 Current parameters:
 Ju  5.64799181E+00     2.16322131E-03    -1.48750185E-03     5.13495610E-04
    -8.20928958E-05    -6.74337155E-06     9.39603911E-07     1.56388071E-07
    -1.47179731E-08    -7.16591161E-10     1.04106340E-10    -3.64929330E-03
    -4.57580996E-03     1.11707715E-03    -7.93757652E-05    -1.20127793E-05
     6.19911079E-07     2.86945791E-07     2.22937465E-08    -4.74404832E-10
     2.56895714E-10 JX  3.83294245E+00    -3.00003218E+00    -4.52090220E-01
     1.13539670E-01     1.30836832E-01     3.16003386E-02    -1.13053309E-02
    -3.21263828E-03     6.33501451E-04     3.86668266E+00     1.80828772E-03
    -3.16657417E-02     4.45953116E-02    -9.64159684E-02     7.56597873E-03
     3.12279532E-02    -1.56739983E-02     1.79866318E-03 Jf  2.99934603E+00
     5.31801888E+00     1.09557035E+01     5.64206156E+00     6.35061885E+01
    -4.62727262E+01    -9.53521475E+00     8.81228995E-01     8.24643062E-01
     2.91113482E+00     3.39750311E-04     8.14747509E-03    -9.14049800E-03
     2.56408682E-03    -1.24403680E-03     2.94113512E-03    -4.80077843E-04
     1.25086778E-03

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.451197E+03 ->   1.376911E+03
 Unreweighted mean energy (a.u./unit cell)  :  -1.825556E+02 ->  -1.826218E+02


 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 33s]

 Optimization monitor :
 ----------------------
 Function evaluations : 9
 NL2SOL iteration     : 4

 Current parameters:
 Ju  4.04893579E+00     2.51445451E-03    -1.50091318E-03     4.79867359E-04
    -9.27811475E-05    -8.66668328E-06     6.56707072E-07     1.20713142E-07
    -1.90360609E-08    -1.38569638E-09    -3.16632183E-11    -4.48267440E-03
    -4.89144467E-03     1.03816229E-03    -8.16564657E-05    -1.12114648E-05
     8.18308937E-07     3.22683323E-07     2.82204947E-08     4.78888855E-10
     4.08072198E-10 JX  3.82213404E+00    -2.97566733E+00    -4.48093184E-01
     1.14044383E-01     1.30728738E-01     3.14852858E-02    -1.13618279E-02
    -3.23426203E-03     6.26327158E-04     3.87055161E+00     1.07226470E-02
    -3.10204145E-02     4.74927992E-02    -9.26397554E-02     9.07033175E-03
     3.16526023E-02    -1.55612636E-02     1.82819449E-03 Jf  2.99884539E+00
     1.84935413E+01     1.46376247E+01     9.72833956E+00     3.96358374E+01
    -4.38186045E+01    -1.74168037E+01     1.57684972E+00     1.58979086E+00
     2.92469024E+00     4.15011087E-04     8.09507532E-03    -9.32426189E-03
     2.82625883E-03    -1.26300377E-03     2.96123466E-03    -5.07591801E-04
     1.08281048E-03

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.376911E+03 ->   1.144960E+03
 Unreweighted mean energy (a.u./unit cell)  :  -1.826218E+02 ->  -1.831336E+02


 Writing parameters to correlation.out.2.

 Current parameters:
 Ju  2.13911874E+00     9.10138520E-04    -1.42129919E-03     5.38891525E-04
    -6.41024325E-05    -1.12784123E-06     2.13979238E-06     3.43450872E-07
     6.63361961E-09     1.09911453E-09     7.96157883E-11    -8.36724125E-03
    -5.49439965E-03     9.47168972E-04    -6.98309428E-05    -7.39627423E-06
     1.48336731E-06     4.25780619E-07     4.36764227E-08     2.76835402E-09
     7.45271429E-10 JX  3.80881196E+00    -2.93440510E+00    -4.39926010E-01
     1.15724708E-01     1.30929723E-01     3.14451128E-02    -1.14016981E-02
    -3.25247169E-03     6.19826284E-04     3.87717459E+00     2.19213592E-02
    -3.10659384E-02     4.84679200E-02    -9.05594513E-02     9.99000743E-03
     3.19131922E-02    -1.54940940E-02     1.84509323E-03 Jf  2.99842065E+00
     2.96700213E+01     1.77609130E+01     1.31946340E+01     1.93871982E+01
    -4.17368286E+01    -2.41025644E+01     2.16692857E+00     2.23884767E+00
     2.93018616E+00     5.03511242E-04     8.09005093E-03    -9.29532249E-03
     3.15864150E-03    -1.26929461E-03     2.92303361E-03    -5.40336651E-04
     8.81731740E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.144960E+03 ->   1.027855E+03
 Unreweighted mean energy (a.u./unit cell)  :  -1.831336E+02 ->  -1.836368E+02


 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 33s]

 NL2SOL return code : 10
 Exceeded OPT_MAXITER iterations.

 Optimization halted: minimum not reached within target accuracy.

 Iterations           : 4
 Function evaluations : 15
 Variance reduced to  : 0.10278552E+04

 Writing parameters to correlation.out.2.


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

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


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

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Ion,    # up-spin, # down-spin
 1            1          1
 2            1          1
 3            1          1
 4            1          1
 5            1          1
 6            1          1
 7            1          1
 8            1          1
 9            1          1
 10           1          1
 11           1          1
 12           1          1
 13           1          1
 14           1          1
 15           0          0
 16           0          0
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (1000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  2.6306E-02
 Done. [total CPU time: 3s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  63.1902
 Acceptance ratio <levels 1-2>     (%)  =  50.2246
 Diffusion constant           (Bohr^2)  = 8.1095E-04
 Correlation time              (steps)  = 1.5130E+01 +- 3.2569E+00
 Efficiency               (au^-2 s^-1)  = 4.7141E-08

  Block average energies (au per primitive cell)

  Total energy                       (au) =      -20433.702256987093
  Standard error                        +/-         269.341547666339

  Kinetic energy KEI (used in Total) (au) =      -20125.311666045101
  Standard error                        +/-         269.621480852593

  Kinetic energy TI                  (au) =        7163.344288634561
  Standard error                        +/-           0.470702743778

  Kinetic energy FISQ                (au) =       34452.000243314222
  Standard error                        +/-         268.962249746934

  Potential energy                   (au) =        -172.408591258871
  Standard error                        +/-           0.289964470938

  Ewald e-e interaction              (au) =          14.330994888660
  Standard error                        +/-           0.038636881312

  Ewald e-i interaction (local)      (au) =        -192.990452691460
  Standard error                        +/-           0.311286106065

  Ewald e-i interaction (non-local)  (au) =           6.250866543929
  Standard error                        +/-           0.059789923327

  Constant energy contributions      (au) =        -135.981999683123

  Var. of local energy per sim. cell (au) =    *********************
  Standard error                        +/-    *********************


 Time taken in block    : : :        5.4700

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : *********************

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

 Reblocked VMC energy:   -20433.702256987097 +/-        0.000000000000
 Reblocking not converged. Too few data points? Using unreblocked standard
 error.

 Reblock data for energy:
      mean: -20433.702256987097 +/-       0.000000000000
    stderr:      0.000000000000 +/-       0.000000000000
    errfac:      0.000000000000 +/-       0.000000000000
    N_corr:      0.000000000000 +/-       0.000000000000
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   2.693415E+02   1.867548E+01
            2   3.816700E+02   3.751568E+01
            4   5.441268E+02   7.628451E+01
            8   7.831381E+02   1.583128E+02
           16   1.128275E+03   3.307548E+02
           32   1.652647E+03   7.395791E+02
   ------------------------------------------------------

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


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

 ==================================================
 PERFORMING VARIANCE MINIMIZATION CALCULATION No. 3
 ==================================================

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

 Number of nodes                                       : 48
 Number of configurations per node                     : 105
 Total number of configurations                        : 5040

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             57
 Number of configurations       :            105
 -----------------------------------------------
 Electron positions             :       68.9 KiB
 Other energy buffers           :          840 B
 Local energies                 :       2.23 MiB
 NL2SOL work array (real)       :       2.35 MiB
 NL2SOL work array (int)        :          468 B
 -----------------------------------------------
 Total memory required          :       4.65 MiB
 -----------------------------------------------

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

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

 Current parameters:
 Ju  2.13911874E+00     9.10138520E-04    -1.42129919E-03     5.38891525E-04
    -6.41024325E-05    -1.12784123E-06     2.13979238E-06     3.43450872E-07
     6.63361961E-09     1.09911453E-09     7.96157883E-11    -8.36724125E-03
    -5.49439965E-03     9.47168972E-04    -6.98309428E-05    -7.39627423E-06
     1.48336731E-06     4.25780619E-07     4.36764227E-08     2.76835402E-09
     7.45271429E-10 JX  3.80881196E+00    -2.93440510E+00    -4.39926010E-01
     1.15724708E-01     1.30929723E-01     3.14451128E-02    -1.14016981E-02
    -3.25247169E-03     6.19826284E-04     3.87717459E+00     2.19213592E-02
    -3.10659384E-02     4.84679200E-02    -9.05594513E-02     9.99000743E-03
     3.19131922E-02    -1.54940940E-02     1.84509323E-03 Jf  2.99842065E+00
     2.96700213E+01     1.77609130E+01     1.31946340E+01     1.93871982E+01
    -4.17368286E+01    -2.41025644E+01     2.16692857E+00     2.23884767E+00
     2.93018616E+00     5.03511242E-04     8.09005093E-03    -9.29532249E-03
     3.15864150E-03    -1.26929461E-03     2.92303361E-03    -5.40336651E-04
     8.81731740E-04

    Unreweighted variance of energy (a.u.)  :   8.584357E+09
 Unreweighted mean energy (a.u./unit cell)  :  -2.043370E+04

 Computing derivatives.
 Done. [total CPU time: 33s]

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

 Current parameters:
 Ju  4.10554983E+00     7.24987164E-03     4.83707875E-02     1.57070073E-02
    -1.45036329E-03    -4.59653909E-04     1.63471212E-06    -1.28369826E-04
     1.13467857E-05    -2.87968065E-05    -1.69966191E-06    -1.20588938E-01
     7.84931708E-02     2.92903573E-01     4.21843981E-03    -2.17175951E-04
     5.63641050E-04     1.55748407E-04     6.99856549E-05     2.22077838E-05
    -3.65362407E-06 JX  3.60544812E+00    -3.15650440E+00    -3.93192310E-01
     1.00346368E+00     1.67278447E+01     1.71206426E+02     4.75518312E+01
    -3.25247169E-03     6.19826284E-04     3.89253176E+00     2.61889295E-02
    -3.26447623E-02     4.77974233E-02    -9.07877034E-02     9.73627907E-03
     3.15112787E-02    -1.59188102E-02     1.53649615E-03 Jf  2.99831635E+00
     2.96590018E+01     1.77665502E+01     2.22939905E+01     1.93887075E+01
    -4.17349504E+01    -2.41044994E+01     2.92104236E+00     1.20014245E+03
     2.97468275E+00     7.89149579E-04     7.76749146E-03    -1.07680141E-02
     1.76159995E-03    -1.42412000E-03     3.02757167E-03    -7.33870521E-04
    -1.25290459E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   8.584357E+09 ->   8.483614E+09
 Unreweighted mean energy (a.u./unit cell)  :  -2.043370E+04 ->  -2.050391E+04


 Writing parameters to correlation.out.3.

 Computing derivatives.
 Done. [total CPU time: 33s]

 NL2SOL return code : 7
 Singular convergence.

 Optimization complete (numerical instabilities at minimum).

 Iterations           : 1
 Function evaluations : 4
 Variance reduced to  : 0.84836135E+10

 Writing parameters to correlation.out.3.


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

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


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

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Ion,    # up-spin, # down-spin
 1            1          1
 2            1          1
 3            1          1
 4            1          1
 5            1          1
 6            1          1
 7            1          1
 8            1          1
 9            1          1
 10           1          1
 11           1          1
 12           1          1
 13           1          1
 14           1          1
 15           0          0
 16           0          0
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (1000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  1.0683E-03
 Done. [total CPU time: 3s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  94.2075
 Acceptance ratio <levels 1-2>     (%)  =  26.6601
 Diffusion constant           (Bohr^2)  = 1.4329E-05
 Correlation time              (steps)  = 1.4457E+01 +- 3.0718E+00
 Efficiency               (au^-2 s^-1)  = 4.5959E-20

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-    61531690.760801903903

  Kinetic energy KEI (used in Total) (au) =    *********************
  Standard error                        +/-    61531690.760668978095

  Kinetic energy TI                  (au) =      681001.395235735923
  Standard error                        +/-         692.570815890085

  Kinetic energy FISQ                (au) =    *********************
  Standard error                        +/-    61530728.730246745050

  Potential energy                   (au) =          -6.610855815754
  Standard error                        +/-           0.055878497149

  Ewald e-e interaction              (au) =          -0.654603716380
  Standard error                        +/-           0.000364274723

  Ewald e-i interaction (local)      (au) =          -6.125500779650
  Standard error                        +/-           0.011100540670

  Ewald e-i interaction (non-local)  (au) =           0.169248680275
  Standard error                        +/-           0.053218743719

  Constant energy contributions      (au) =        -135.981999683123

  Var. of local energy per sim. cell (au) =    *********************
  Standard error                        +/-    *********************


 Time taken in block    : : :        2.8200

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : *********************

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

 Reblocked VMC energy: ********************* +/-        0.000000000000
 Reblocking not converged. Too few data points? Using unreblocked standard
 error.

 Reblock data for energy:
      mean:******************** +/-       0.000000000000
    stderr:      0.000000000000 +/-       0.000000000000
    errfac:      0.000000000000 +/-       0.000000000000
    N_corr:      0.000000000000 +/-       0.000000000000
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   6.153169E+07   4.266455E+06
            2   8.679490E+07   8.531374E+06
            4   1.224206E+08   1.716290E+07
            8   1.721290E+08   3.479620E+07
           16   2.425841E+08   7.111376E+07
           32   3.075338E+08   1.376250E+08
   ------------------------------------------------------

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


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

 ==================================================
 PERFORMING VARIANCE MINIMIZATION CALCULATION No. 4
 ==================================================

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

 Number of nodes                                       : 48
 Number of configurations per node                     : 105
 Total number of configurations                        : 5040

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             57
 Number of configurations       :            105
 -----------------------------------------------
 Electron positions             :       68.9 KiB
 Other energy buffers           :          840 B
 Local energies                 :       2.23 MiB
 NL2SOL work array (real)       :       2.35 MiB
 NL2SOL work array (int)        :          468 B
 -----------------------------------------------
 Total memory required          :       4.65 MiB
 -----------------------------------------------

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

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

 Current parameters:
 Ju  4.10554983E+00     7.24987164E-03     4.83707875E-02     1.57070073E-02
    -1.45036329E-03    -4.59653909E-04     1.63471212E-06    -1.28369826E-04
     1.13467857E-05    -2.87968065E-05    -1.69966191E-06    -1.20588938E-01
     7.84931708E-02     2.92903573E-01     4.21843981E-03    -2.17175951E-04
     5.63641050E-04     1.55748407E-04     6.99856549E-05     2.22077838E-05
    -3.65362407E-06 JX  3.60544812E+00    -3.15650440E+00    -3.93192310E-01
     1.00346368E+00     1.67278447E+01     1.71206426E+02     4.75518312E+01
    -3.25247169E-03     6.19826284E-04     3.89253176E+00     2.61889295E-02
    -3.26447623E-02     4.77974233E-02    -9.07877034E-02     9.73627907E-03
     3.15112787E-02    -1.59188102E-02     1.53649615E-03 Jf  2.99831635E+00
     2.96590018E+01     1.77665502E+01     2.22939905E+01     1.93887075E+01
    -4.17349504E+01    -2.41044994E+01     2.92104236E+00     1.20014245E+03
     2.97468275E+00     7.89149579E-04     7.76749146E-03    -1.07680141E-02
     1.76159995E-03    -1.42412000E-03     3.02757167E-03    -7.33870521E-04
    -1.25290459E-04

    Unreweighted variance of energy (a.u.)  :   3.670551E+21
 Unreweighted mean energy (a.u./unit cell)  :  -1.863982E+09

 Computing derivatives.
 Done. [total CPU time: 32s]

 Current parameters:
 Ju  4.10555087E+00     7.22452417E-03     4.83622189E-02     1.57044146E-02
    -1.45102410E-03    -4.59808392E-04     1.61891523E-06    -1.28378486E-04
     1.13445622E-05    -2.87973993E-05    -1.69982711E-06    -1.20604297E-01
     7.84905263E-02     2.92904018E-01     4.21887631E-03    -2.16986714E-04
     5.63704086E-04     1.55766075E-04     6.99897074E-05     2.22085039E-05
    -3.65353938E-06 JX  3.60544812E+00    -3.15652722E+00    -3.93207161E-01
     1.00345613E+00     1.67278430E+01     1.71206426E+02     4.75518316E+01
    -3.25233257E-03     6.19872791E-04     3.89253283E+00     2.62232130E-02
    -3.26332940E-02     4.78015730E-02    -9.07862550E-02     9.73676276E-03
     3.15114316E-02    -1.59187650E-02     1.53650852E-03 Jf  2.99831635E+00
     2.96590002E+01     1.77665495E+01     2.22939891E+01     1.93886929E+01
    -4.17349507E+01    -2.41044981E+01     2.92104226E+00     1.20014245E+03
     2.97463289E+00     7.90777735E-04     7.76904697E-03    -1.07635121E-02
     1.76012821E-03    -1.42355718E-03     3.02828128E-03    -7.33667235E-04
    -1.24868301E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   3.670551E+21 ->   3.670551E+21
 Unreweighted mean energy (a.u./unit cell)  :  -1.863982E+09 ->  -1.863982E+09


 Writing parameters to correlation.out.4.

 Computing derivatives.
 Done. [total CPU time: 32s]

 NL2SOL return code : 7
 Singular convergence.

 Optimization complete (numerical instabilities at minimum).

 Iterations           : 1
 Function evaluations : 4
 Variance reduced to  : 0.36705512E+22

 Writing parameters to correlation.out.4.


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

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


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

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Ion,    # up-spin, # down-spin
 1            1          1
 2            1          1
 3            1          1
 4            1          1
 5            1          1
 6            1          1
 7            1          1
 8            1          1
 9            1          1
 10           1          1
 11           1          1
 12           1          1
 13           1          1
 14           1          1
 15           0          0
 16           0          0
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (1000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  9.0136E-04
 Done. [total CPU time: 3s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  94.7156
 Acceptance ratio <levels 1-2>     (%)  =  28.9477
 Diffusion constant           (Bohr^2)  = 1.2851E-05
 Correlation time              (steps)  = 1.4577E+01 +- 3.1448E+00
 Efficiency               (au^-2 s^-1)  = 5.4989E-20

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-    74797659.675292983651

  Kinetic energy KEI (used in Total) (au) =    *********************
  Standard error                        +/-    74797659.681849122047

  Kinetic energy TI                  (au) =      641818.294600279653
  Standard error                        +/-         425.813381004292

  Kinetic energy FISQ                (au) =    *********************
  Standard error                        +/-    74797955.777585953474

  Potential energy                   (au) =          -7.979700490860
  Standard error                        +/-           0.015291651333

  Ewald e-e interaction              (au) =          -0.651889032292
  Standard error                        +/-           0.000505476712

  Ewald e-i interaction (local)      (au) =          -7.457020281564
  Standard error                        +/-           0.013220643876

  Ewald e-i interaction (non-local)  (au) =           0.129208822997
  Standard error                        +/-           0.009350375307

  Constant energy contributions      (au) =        -135.981999683123

  Var. of local energy per sim. cell (au) =    *********************
  Standard error                        +/-    *********************


 Time taken in block    : : :        2.7200

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : *********************

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

 Reblocked VMC energy: ********************* +/-        0.000000000000
 Reblocking not converged. Too few data points? Using unreblocked standard
 error.

 Reblock data for energy:
      mean:******************** +/-       0.000000000000
    stderr:      0.000000000000 +/-       0.000000000000
    errfac:      0.000000000000 +/-       0.000000000000
    N_corr:      0.000000000000 +/-       0.000000000000
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   7.479766E+07   5.186285E+06
            2   1.057167E+08   1.039126E+07
            4   1.498055E+08   2.100217E+07
            8   2.105589E+08   4.256487E+07
           16   2.820051E+08   8.267007E+07
           32   3.801874E+08   1.701383E+08
   ------------------------------------------------------

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


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

 ==================================================
 PERFORMING VARIANCE MINIMIZATION CALCULATION No. 5
 ==================================================

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

 Number of nodes                                       : 48
 Number of configurations per node                     : 105
 Total number of configurations                        : 5040

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             57
 Number of configurations       :            105
 -----------------------------------------------
 Electron positions             :       68.9 KiB
 Other energy buffers           :          840 B
 Local energies                 :       2.23 MiB
 NL2SOL work array (real)       :       2.35 MiB
 NL2SOL work array (int)        :          468 B
 -----------------------------------------------
 Total memory required          :       4.65 MiB
 -----------------------------------------------

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

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

 Current parameters:
 Ju  4.10555087E+00     7.22452417E-03     4.83622189E-02     1.57044146E-02
    -1.45102410E-03    -4.59808392E-04     1.61891523E-06    -1.28378486E-04
     1.13445622E-05    -2.87973993E-05    -1.69982711E-06    -1.20604297E-01
     7.84905263E-02     2.92904018E-01     4.21887631E-03    -2.16986714E-04
     5.63704086E-04     1.55766075E-04     6.99897074E-05     2.22085039E-05
    -3.65353938E-06 JX  3.60544812E+00    -3.15652722E+00    -3.93207161E-01
     1.00345613E+00     1.67278430E+01     1.71206426E+02     4.75518316E+01
    -3.25233257E-03     6.19872791E-04     3.89253283E+00     2.62232130E-02
    -3.26332940E-02     4.78015730E-02    -9.07862550E-02     9.73676276E-03
     3.15114316E-02    -1.59187650E-02     1.53650852E-03 Jf  2.99831635E+00
     2.96590002E+01     1.77665495E+01     2.22939891E+01     1.93886929E+01
    -4.17349507E+01    -2.41044981E+01     2.92104226E+00     1.20014245E+03
     2.97463289E+00     7.90777735E-04     7.76904697E-03    -1.07635121E-02
     1.76012821E-03    -1.42355718E-03     3.02828128E-03    -7.33667235E-04
    -1.24868301E-04

    Unreweighted variance of energy (a.u.)  :   3.321813E+21
 Unreweighted mean energy (a.u./unit cell)  :  -1.080731E+09

 Computing derivatives.
 Done. [total CPU time: 32s]

 Current parameters:
 Ju  4.10555269E+00     7.19873545E-03     4.83546527E-02     1.57018767E-02
    -1.45185442E-03    -4.60073395E-04     1.59333676E-06    -1.28403303E-04
     1.13372579E-05    -2.87994941E-05    -1.70041532E-06    -1.20623697E-01
     7.85004380E-02     2.92906624E-01     4.21966565E-03    -2.16735780E-04
     5.63783301E-04     1.55789509E-04     6.99960525E-05     2.22100673E-05
    -3.65318725E-06 JX  3.60544812E+00    -3.15655266E+00    -3.93222703E-01
     1.00344816E+00     1.67278405E+01     1.71206427E+02     4.75518320E+01
    -3.25217610E-03     6.19924778E-04     3.89252956E+00     2.62612030E-02
    -3.26200551E-02     4.78064989E-02    -9.07844991E-02     9.73735787E-03
     3.15116223E-02    -1.59187073E-02     1.53652505E-03 Jf  2.99831635E+00
     2.96589987E+01     1.77665488E+01     2.22939877E+01     1.93886736E+01
    -4.17349510E+01    -2.41044967E+01     2.92104217E+00     1.20014245E+03
     2.97457356E+00     7.92840059E-04     7.77050850E-03    -1.07582748E-02
     1.76936647E-03    -1.42304083E-03     3.03130454E-03    -7.33488134E-04
    -1.24280295E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   3.321813E+21 ->   3.321813E+21
 Unreweighted mean energy (a.u./unit cell)  :  -1.080731E+09 ->  -1.080731E+09


 Writing parameters to correlation.out.5.

 Computing derivatives.
 Done. [total CPU time: 32s]

 NL2SOL return code : 7
 Singular convergence.

 Optimization complete (numerical instabilities at minimum).

 Iterations           : 1
 Function evaluations : 4
 Variance reduced to  : 0.33218127E+22

 Writing parameters to correlation.out.5.


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

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 6
 =========================================================


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

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Ion,    # up-spin, # down-spin
 1            1          1
 2            1          1
 3            1          1
 4            1          1
 5            1          1
 6            1          1
 7            1          1
 8            1          1
 9            1          1
 10           1          1
 11           1          1
 12           1          1
 13           1          1
 14           1          1
 15           0          0
 16           0          0
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (1000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  9.0136E-04
 Done. [total CPU time: 3s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  94.6020
 Acceptance ratio <levels 1-2>     (%)  =  29.1851
 Diffusion constant           (Bohr^2)  = 1.9126E-05
 Correlation time              (steps)  = 1.4861E+01 +- 3.2673E+00
 Efficiency               (au^-2 s^-1)  = 4.2898E-19

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-    34661550.785666666925

  Kinetic energy KEI (used in Total) (au) =    *********************
  Standard error                        +/-    34661549.890812434256

  Kinetic energy TI                  (au) =      638703.077363923658
  Standard error                        +/-         173.029368771059

  Kinetic energy FISQ                (au) =    *********************
  Standard error                        +/-    34661719.693907506764

  Potential energy                   (au) =         -14.011980779282
  Standard error                        +/-           1.493913620538

  Ewald e-e interaction              (au) =          -0.638232897041
  Standard error                        +/-           0.000070695089

  Ewald e-i interaction (local)      (au) =          -7.898511222553
  Standard error                        +/-           0.010756143435

  Ewald e-i interaction (non-local)  (au) =          -5.475236659688
  Standard error                        +/-           1.496062958290

  Constant energy contributions      (au) =        -135.981999683123

  Var. of local energy per sim. cell (au) =    *********************
  Standard error                        +/-    *********************


 Time taken in block    : : :        2.8300

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : *********************

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

 Reblocked VMC energy: ********************* +/-        0.000000000000
 Reblocking not converged. Too few data points? Using unreblocked standard
 error.

 Reblock data for energy:
      mean:******************** +/-       0.000000000000
    stderr:      0.000000000000 +/-       0.000000000000
    errfac:      0.000000000000 +/-       0.000000000000
    N_corr:      0.000000000000 +/-       0.000000000000
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   3.466155E+07   2.403346E+06
            2   4.902913E+07   4.819244E+06
            4   6.951002E+07   9.745041E+06
            8   9.884317E+07   1.998133E+07
           16   1.313876E+08   3.851642E+07
           32   1.983349E+08   8.875718E+07
   ------------------------------------------------------

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


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

 ==================================================
 PERFORMING VARIANCE MINIMIZATION CALCULATION No. 6
 ==================================================

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

 Number of nodes                                       : 48
 Number of configurations per node                     : 105
 Total number of configurations                        : 5040

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             57
 Number of configurations       :            105
 -----------------------------------------------
 Electron positions             :       68.9 KiB
 Other energy buffers           :          840 B
 Local energies                 :       2.23 MiB
 NL2SOL work array (real)       :       2.35 MiB
 NL2SOL work array (int)        :          468 B
 -----------------------------------------------
 Total memory required          :       4.65 MiB
 -----------------------------------------------

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

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

 Current parameters:
 Ju  4.10555269E+00     7.19873545E-03     4.83546527E-02     1.57018767E-02
    -1.45185442E-03    -4.60073395E-04     1.59333676E-06    -1.28403303E-04
     1.13372579E-05    -2.87994941E-05    -1.70041532E-06    -1.20623697E-01
     7.85004380E-02     2.92906624E-01     4.21966565E-03    -2.16735780E-04
     5.63783301E-04     1.55789509E-04     6.99960525E-05     2.22100673E-05
    -3.65318725E-06 JX  3.60544812E+00    -3.15655266E+00    -3.93222703E-01
     1.00344816E+00     1.67278405E+01     1.71206427E+02     4.75518320E+01
    -3.25217610E-03     6.19924778E-04     3.89252956E+00     2.62612030E-02
    -3.26200551E-02     4.78064989E-02    -9.07844991E-02     9.73735787E-03
     3.15116223E-02    -1.59187073E-02     1.53652505E-03 Jf  2.99831635E+00
     2.96589987E+01     1.77665488E+01     2.22939877E+01     1.93886736E+01
    -4.17349510E+01    -2.41044967E+01     2.92104217E+00     1.20014245E+03
     2.97457356E+00     7.92840059E-04     7.77050850E-03    -1.07582748E-02
     1.76936647E-03    -1.42304083E-03     3.03130454E-03    -7.33488134E-04
    -1.24280295E-04

    Unreweighted variance of energy (a.u.)  :   3.737331E+20
 Unreweighted mean energy (a.u./unit cell)  :  -3.552488E+08

 Computing derivatives.
 Done. [total CPU time: 32s]

 Current parameters:
 Ju  4.10555923E+00     7.12971999E-03     4.83348233E-02     1.56952656E-02
    -1.45399699E-03    -4.60748816E-04     1.53796230E-06    -1.28462244E-04
     1.13212239E-05    -2.88035568E-05    -1.70137511E-06    -1.20655251E-01
     7.85148897E-02     2.92911610E-01     4.22152288E-03    -2.16062604E-04
     5.63980399E-04     1.55820352E-04     6.99927041E-05     2.22065452E-05
    -3.65455870E-06 JX  3.60544813E+00    -3.15660117E+00    -3.93252684E-01
     1.00343368E+00     1.67278364E+01     1.71206427E+02     4.75518327E+01
    -3.25189056E-03     6.20021514E-04     3.89254147E+00     2.63246610E-02
    -3.25977879E-02     4.78149565E-02    -9.07814170E-02     9.73839794E-03
     3.15119292E-02    -1.59186344E-02     1.53653701E-03 Jf  2.99831635E+00
     2.96589942E+01     1.77665465E+01     2.22939834E+01     1.93886419E+01
    -4.17349519E+01    -2.41044950E+01     2.92104188E+00     1.20014245E+03
     2.97441563E+00     8.00571007E-04     7.77515392E-03    -1.07419115E-02
     1.77894786E-03    -1.42140659E-03     3.03049789E-03    -7.32799146E-04
    -1.21990170E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   3.737331E+20 ->   3.737331E+20
 Unreweighted mean energy (a.u./unit cell)  :  -3.552488E+08 ->  -3.552487E+08


 Writing parameters to correlation.out.6.

 Computing derivatives.
 Done. [total CPU time: 32s]

 NL2SOL return code : 7
 Singular convergence.

 Optimization complete (numerical instabilities at minimum).

 Iterations           : 1
 Function evaluations : 4
 Variance reduced to  : 0.37373311E+21

 Writing parameters to correlation.out.6.


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

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 7
 =========================================================


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

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Ion,    # up-spin, # down-spin
 1            1          1
 2            1          1
 3            1          1
 4            1          1
 5            1          1
 6            1          1
 7            1          1
 8            1          1
 9            1          1
 10           1          1
 11           1          1
 12           1          1
 13           1          1
 14           1          1
 15           0          0
 16           0          0
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (1000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  9.0136E-04
 Done. [total CPU time: 3s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  94.4943
 Acceptance ratio <levels 1-2>     (%)  =  27.7702
 Diffusion constant           (Bohr^2)  = 1.0777E-05
 Correlation time              (steps)  = 1.3814E+01 +- 2.9451E+00
 Efficiency               (au^-2 s^-1)  = 5.5531E-20

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-    77980093.938075289130

  Kinetic energy KEI (used in Total) (au) =    *********************
  Standard error                        +/-    77980093.910244822502

  Kinetic energy TI                  (au) =      656785.622966373689
  Standard error                        +/-         448.439081759891

  Kinetic energy FISQ                (au) =    *********************
  Standard error                        +/-    77979447.575976803899

  Potential energy                   (au) =          -7.272963482118
  Standard error                        +/-           0.038934518723

  Ewald e-e interaction              (au) =          -0.662248984771
  Standard error                        +/-           0.000291443171

  Ewald e-i interaction (local)      (au) =          -6.787820926561
  Standard error                        +/-           0.017640181801

  Ewald e-i interaction (non-local)  (au) =           0.177106429214
  Standard error                        +/-           0.026134347746

  Constant energy contributions      (au) =        -135.981999683123

  Var. of local energy per sim. cell (au) =    *********************
  Standard error                        +/-    *********************


 Time taken in block    : : :        2.8200

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : *********************

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

 Reblocked VMC energy: ********************* +/-        0.000000000000
 Reblocking not converged. Too few data points? Using unreblocked standard
 error.

 Reblock data for energy:
      mean:******************** +/-       0.000000000000
    stderr:      0.000000000000 +/-       0.000000000000
    errfac:      0.000000000000 +/-       0.000000000000
    N_corr:      0.000000000000 +/-       0.000000000000
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   7.798009E+07   5.406947E+06
            2   1.102174E+08   1.083365E+07
            4   1.559557E+08   2.186439E+07
            8   2.184464E+08   4.415936E+07
           16   3.085450E+08   9.045028E+07
           32   4.034495E+08   1.805484E+08
   ------------------------------------------------------

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


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

 ==================================================
 PERFORMING VARIANCE MINIMIZATION CALCULATION No. 7
 ==================================================

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

 Number of nodes                                       : 48
 Number of configurations per node                     : 105
 Total number of configurations                        : 5040

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             57
 Number of configurations       :            105
 -----------------------------------------------
 Electron positions             :       68.9 KiB
 Other energy buffers           :          840 B
 Local energies                 :       2.23 MiB
 NL2SOL work array (real)       :       2.35 MiB
 NL2SOL work array (int)        :          468 B
 -----------------------------------------------
 Total memory required          :       4.65 MiB
 -----------------------------------------------

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

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

 Current parameters:
 Ju  4.10555923E+00     7.12971999E-03     4.83348233E-02     1.56952656E-02
    -1.45399699E-03    -4.60748816E-04     1.53796230E-06    -1.28462244E-04
     1.13212239E-05    -2.88035568E-05    -1.70137511E-06    -1.20655251E-01
     7.85148897E-02     2.92911610E-01     4.22152288E-03    -2.16062604E-04
     5.63980399E-04     1.55820352E-04     6.99927041E-05     2.22065452E-05
    -3.65455870E-06 JX  3.60544813E+00    -3.15660117E+00    -3.93252684E-01
     1.00343368E+00     1.67278364E+01     1.71206427E+02     4.75518327E+01
    -3.25189056E-03     6.20021514E-04     3.89254147E+00     2.63246610E-02
    -3.25977879E-02     4.78149565E-02    -9.07814170E-02     9.73839794E-03
     3.15119292E-02    -1.59186344E-02     1.53653701E-03 Jf  2.99831635E+00
     2.96589942E+01     1.77665465E+01     2.22939834E+01     1.93886419E+01
    -4.17349519E+01    -2.41044950E+01     2.92104188E+00     1.20014245E+03
     2.97441563E+00     8.00571007E-04     7.77515392E-03    -1.07419115E-02
     1.77894786E-03    -1.42140659E-03     3.03049789E-03    -7.32799146E-04
    -1.21990170E-04

    Unreweighted variance of energy (a.u.)  :   2.974845E+21
 Unreweighted mean energy (a.u./unit cell)  :  -1.219003E+09

 Computing derivatives.
 Done. [total CPU time: 32s]

 Current parameters:
 Ju  4.10556151E+00     7.10072462E-03     4.83259779E-02     1.56923868E-02
    -1.45487782E-03    -4.61006373E-04     1.51542418E-06    -1.28482573E-04
     1.13156052E-05    -2.88051047E-05    -1.70179965E-06    -1.20672997E-01
     7.85180993E-02     2.92914595E-01     4.22264924E-03    -2.15687333E-04
     5.64104058E-04     1.55857322E-04     7.00019193E-05     2.22082111E-05
    -3.65438466E-06 JX  3.60544813E+00    -3.15662750E+00    -3.93268689E-01
     1.00342576E+00     1.67278340E+01     1.71206428E+02     4.75518331E+01
    -3.25172728E-03     6.20075385E-04     3.89254171E+00     2.63651110E-02
    -3.25841052E-02     4.78199380E-02    -9.07796836E-02     9.73896964E-03
     3.15121064E-02    -1.59185831E-02     1.53655089E-03 Jf  2.99831635E+00
     2.96589927E+01     1.77665457E+01     2.22939819E+01     1.93886249E+01
    -4.17349522E+01    -2.41044940E+01     2.92104178E+00     1.20014245E+03
     2.97433386E+00     8.03919676E-04     7.77767750E-03    -1.07289843E-02
     1.77823023E-03    -1.42057956E-03     3.02427608E-03    -7.32461873E-04
    -1.20799506E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   2.974845E+21 ->   2.974845E+21
 Unreweighted mean energy (a.u./unit cell)  :  -1.219003E+09 ->  -1.219003E+09


 Writing parameters to correlation.out.7.

 Computing derivatives.
