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                     The Cambridge Quantum Monte Carlo Code
                 CASINO v2.13.494 [Mike Towler] (20 April 2015)

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

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

                     CASINO web page: vallico.net/casinoqmc

                      Current contact: mdt26 at cam.ac.uk

 ------------------------------------------------------------------------------
 Started 2016/04/22 16:34:23.649

 Running in parallel using 12 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  4
 NED (num down spin electrons)            :  3
 RUNTYPE (type of run)                    :  vmc_opt
 PSI_S  (form for [anti]symmetrizing wfn) :  slater
 ATOM_BASIS_TYPE (atom-centred orb basis) :  blip
 INTERACTION (interaction type)           :  ewald
 TESTRUN (read input data,print and stop) :  F
 PERIODIC                                 :  T
 NPCELLS (num primitive cells)            :  1
 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
 NON_LOCAL_GRID (NL integration grid)     :  4
 E_OFFSET (energy offset)                 :  0.0000
 ESUPERCELL                               :  F
 WRITE_BINARY_BLIPS (create bwfn.data.bin):  T
 CONV_BINARY_BLIPS (blip b1 --> bin)      :  F
 SPARSE                                   :  F
 CHECKPOINT (checkpointing level)         :  1
 CHECKPOINT_NCPU (chkpnt group size)      :  12
 CON_LOC (Dir to read/write config.*)     :  ./
 RELATIVISTIC                             :  F

 VMC/Energy minimization input parameters
 ========================================
 NEWRUN (start new run)                   :  T
 VMC_METHOD (choice of VMC algorithm)     :  1
 DTVMC (VMC timestep)                     :  2.0000E-01
 OPT_DTVMC (VMC timestep optimization)    :  1
 VMC_NSTEP (num VMC steps)                :  512
 VMC_NCONFIG_WRITE (num configs to write) :  512
 VMC_NBLOCK (num VMC blocks)              :  10
 VMC_EQUIL_NSTEP (num equil steps)        :  15000
 VMC_DECORR_PERIOD (length of inner loop) :  15
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 MAKEMOVIE                                :  F
 FORCES                                   :  F
 OPT_CYCLES (num optimization cycles)     :  6
 POSTFIT_VMC (perform post-fit VMC calc)  :  T
 POSTFIT_KEEP_CFG (keep post-fit VMC cfgs):  F
 OPT_NOCTF_CYCLES (fixed cutoff cycles)   :  0
 OPT_INFO (information level)             :  2
 OPT_JASTROW (opt Jastrow factor)         :  T
 OPT_DET_COEFF (opt det coeffs)           :  F
 OPT_ORBITALS (opt orbitals)              :  F
 OPT_BACKFLOW (opt backflow params)       :  F
 OPT_FIXNL (fix nonlocal energy)          :  F
 OPT_MAXITER (max num iterations)         :  10
 VM_SMOOTH_LIMITS (smooth limiting)       :  T
 EMIN_XI_VALUE (xi parameter)             :  1.0

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

 Number of diffusion types : 2

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

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

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

 Initialize random number generator
 ==================================
 Generator                                 :  RANLUX
 RANLUX luxury level                       :  3
 p value                                   :  223
 Value of random seed on node 0            :  314159265

 Initialized from default internal seed.

 Reading correlation.data
 ========================
 Header:
   No title given.
 Version of correlation.data : 1
 A Jastrow factor is present in correlation.data.

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

 Reading nonlocalized blip wave function and associated data
 ===========================================================
 Warning: [READBWF] Both bwfn.data and bwfn.data.bin are present.  Will read
 the latter.

 Reading binary data file bwfn.data.bin.

 Title: generic.qe
 Generating code                           :   PWSCF
 Method                                    :   DFT
 DFT functional                            :   unknown
 Pseudopotential type                      :   unknown
 Plane-wave cutoff (au)                    : 40.000

 Number of k points                        : 1
 Max # bands per k point                   : 8
 Blip grid                                 : 60 by 60 by 60
 Spin-polarized orbital data.

 DFT energy and components (au per primitive cell):
 Total energy                              : -14.9998849770
 Kinetic energy                            : 7.3480187388
 Local potential energy                    : -24.2231047292
 Non-local potential energy                : 5.3178788236
 Electron-electron energy                  : 6.4719595380
 Ion-ion energy                            : -6.9513788247

 Complex blip coefficients ==> calculation with K-POINTS.
 Warning: [READBWF] Complex blip coefficients, but this is just a calculation
 at Gamma.

 Single determinant :

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

 Pseudopotentials
 ================

 Ion type 1, atomic no 17, file=cl_pp.data
 Title:  Converted Pseudopotential in REAL space for Cl

 Number of grid points                   :  1028
 Pseudo-charge                           :  7.0
 Local cutoff radius (au)                :  2.850000
 Non-local cutoff radius (au)            :  3.210000
 Local potential angular momentum        :  4
 Deviation from z/r at cutoff radius     :  -.8846422807E-05
 Non-local potential angular momentum    :  0
 Deviation from vlocal at cutoff radius  :  0.4139753271E-05
 Non-local potential angular momentum    :  1
 Deviation from vlocal at cutoff radius  :  0.9475662695E-05
 Non-local potential angular momentum    :  2
 Deviation from vlocal at cutoff radius  :  0.0000000000E+00
 Non-local potential angular momentum    :  3
 Deviation from vlocal at cutoff radius  :  0.0000000000E+00

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

 Simulation cell : 3D periodic (supercell geometry)
 Primitive cells : 1 x 1 x 1 = 1

 Primitive cell lattice vectors (au)
 ------------------------------------------------------------------
              10.000000000000     0.000000000000     0.000000000000
               0.000000000000    10.000000000000     0.000000000000
               0.000000000000     0.000000000000    10.000000000000

 Primitive cell reciprocal lattice vectors (au)
 ------------------------------------------------------------------
               0.628318530718     0.000000000000     0.000000000000
               0.000000000000     0.628318530718     0.000000000000
               0.000000000000     0.000000000000     0.628318530718

 Primitive cell volume                           0.100000000000E+04

 Simulation cell lattice vectors (au)
 ------------------------------------------------------------------
              10.000000000000     0.000000000000     0.000000000000
               0.000000000000    10.000000000000     0.000000000000
               0.000000000000     0.000000000000    10.000000000000

 Simulation cell reciprocal lattice vectors (au)
 ------------------------------------------------------------------
               0.628318530718     0.000000000000     0.000000000000
               0.000000000000     0.628318530718     0.000000000000
               0.000000000000     0.000000000000     0.628318530718

 Simulation cell volume                          0.100000000000E+04
 Radius of sphere inscribed in Wigner-Seitz cell 0.500000000000E+01


 Atom Atno  Type  Position (fractional)            Position (Cartesian au)
 ------------------------------------------------------------------------------
    1  17   1     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000

 Crystal appears to have inversion symmetry.


 Blip setup
 ==========

 Periodicity : 3
 Real blip orbitals will be used.

 K POINT ANALYSIS
   k    kx         ky         kz       use pair edge
   1   0.000000   0.000000   0.000000   T    F    T

 Any k points with edge=F give rise to independent states at both k and -k.

 MAPPING ONTO UNIQUE K_S VECTOR:
   0.00000000  0.00000000  0.00000000 (Cartesian a.u.)

 INSULATING GROUND STATE DETECTED
 No. of occupied spin-up bands at each k point  : 4
 No. of occupied spin-down bands at each k point: 3

 Detailed band-occupancy information
 -----------------------------------
 K POINT 1  [(  0.000000,  0.000000,  0.000000)  -> BZ edge]
 Spin 1:
 Bands occupied at k: 1 2 3 4
 Highest occupied band energy: -0.248594418485535
 Bands unoccupied at k: 5 6 7 8
 Lowest unoccupied band energy: -0.196190490424842
 Spin 2:
 Bands occupied at k: 1 2 3
 Highest occupied band energy: -0.194804351496492
 Bands unoccupied at k: 4 5 6 7 8
 Lowest unoccupied band energy: -0.194788577076272

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

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

 Setup 3D Ewald interaction.

 No. of G in reciprocal space sum   :  89
 No. of vectors in real space sum   :  27
 Maximum |G|^2 (au)                 :  0.12800000E+00
 Gamma^(1/2) = Gaussian half-width  :  2.80000000E-01
 Electron self-image term (au)      :  -0.283729755035573

 Ionic repulsion energy (au/primitive cell)
 ==========================================
 EIONION from file  : -6.951378824731
 Calculated EIONION : -6.951378998372

 Calculated and input nuclear repulsion energies agree.

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

 Title: A Molecule is gaussian

 Truncation order                   :  3

 U term:
  SET 1
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Expansion order (N_u)            :  8
   Spin dependence                  :  1
   Cutoff             (optimizable) :  5.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  16
   (In addition to the cutoff length.)

 Chi term:
  Number of sets                    :  1
  SET 1:
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Number of atoms in set           :  1
   The atoms are:
    1
   Electron-nucleus cusp not imposed in Jastrow
   Expansion order (N_chi)          :  6
   Spin dependence                  :  0
   Cutoff             (optimizable) :  4.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  6
   (In addition to the cutoff length.)

 Finished reading Jastrow factor from correlation.data.

 Have inserted default values for alpha_0 in the u term:
   alpha_0,1          (optimizable) :  3.333333333333334E-03
   alpha_0,2          (optimizable) :  6.666666666666667E-03

 Polynomials constructed.
 Checked that cusp and cutoff conditions are satisfied.

 Finished Jastrow setup.

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


 Setup complete.

 Time taken in setup    : : :        0.3900

 Writing parameters to correlation.out.0.

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


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

 Running VMC equilibration (15000 moves).
  Performing timestep optimization.
  DTVMC #1:   3.8212E-01 (optimized)
  DTVMC #2:   3.9057E-01 (optimized)
 Done. [total CPU time: 1s]

 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 #1 <level 1>        (%)  =  56.0833
 Acceptance ratio #2 <level 1>        (%)  =  54.9630
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.7500
 Acceptance ratio #2 <levels 1-2>     (%)  =  47.9259
 Diffusion constant #1           (Bohr^2)  = 3.2743E-02
 Diffusion constant #2           (Bohr^2)  = 3.5923E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 8.9423E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -15.814723176966
  Standard error                        +/-           0.146555184557

  Kinetic energy KEI (used in Total) (au) =           3.759474966056
  Standard error                        +/-           0.151496149845

  Kinetic energy TI                  (au) =           3.516460894096
  Standard error                        +/-           0.145462156718

  Kinetic energy FISQ                (au) =           3.273446822136
  Standard error                        +/-           0.311908474248

  Potential energy                   (au) =         -12.622819144650
  Standard error                        +/-           0.216254787263

  Ewald e-e interaction              (au) =           1.273241157152
  Standard error                        +/-           0.105134529465

  Ewald e-i interaction (local)      (au) =         -14.147730492950
  Standard error                        +/-           0.354554524239

  Ewald e-i interaction (non-local)  (au) =           0.251670191148
  Standard error                        +/-           0.223573964341

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           6.709707318781
  Standard error                        +/-           1.565318792086


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  56.0278
 Acceptance ratio #2 <level 1>        (%)  =  57.7778
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.0556
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.2963
 Diffusion constant #1           (Bohr^2)  = 3.8828E-02
 Diffusion constant #2           (Bohr^2)  = 3.3280E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 6.2049E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -16.131746044692
  Standard error                        +/-           0.464983037595

  Kinetic energy KEI (used in Total) (au) =           3.730140407365
  Standard error                        +/-           0.280608711920

  Kinetic energy TI                  (au) =           3.537602943709
  Standard error                        +/-           0.192716688297

  Kinetic energy FISQ                (au) =           3.345065480053
  Standard error                        +/-           0.285444333774

  Potential energy                   (au) =         -12.910507453685
  Standard error                        +/-           0.619639167100

  Ewald e-e interaction              (au) =           1.799625049394
  Standard error                        +/-           0.103010832646

  Ewald e-i interaction (local)      (au) =         -15.060568274266
  Standard error                        +/-           0.595148303908

  Ewald e-i interaction (non-local)  (au) =           0.350435771187
  Standard error                        +/-           0.138955537820

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           9.669786602911
  Standard error                        +/-           2.117630911024


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  57.2222
 Acceptance ratio #2 <level 1>        (%)  =  54.5556
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3889
 Acceptance ratio #2 <levels 1-2>     (%)  =  47.8148
 Diffusion constant #1           (Bohr^2)  = 3.6786E-02
 Diffusion constant #2           (Bohr^2)  = 3.7771E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 9.8648E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -15.816627940458
  Standard error                        +/-           0.397127791734

  Kinetic energy KEI (used in Total) (au) =           3.781954484100
  Standard error                        +/-           0.181942070204

  Kinetic energy TI                  (au) =           3.482451314084
  Standard error                        +/-           0.136924447427

  Kinetic energy FISQ                (au) =           3.182948144068
  Standard error                        +/-           0.246985805193

  Potential energy                   (au) =         -12.647203426187
  Standard error                        +/-           0.541442076267

  Ewald e-e interaction              (au) =           1.378863153453
  Standard error                        +/-           0.086443506725

  Ewald e-i interaction (local)      (au) =         -14.469404345607
  Standard error                        +/-           0.727993614432

  Ewald e-i interaction (non-local)  (au) =           0.443337765967
  Standard error                        +/-           0.205663465933

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           6.082225934561
  Standard error                        +/-           1.275073967014


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  58.0833
 Acceptance ratio #2 <level 1>        (%)  =  56.7037
 Acceptance ratio #1 <levels 1-2>     (%)  =  52.1667
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.4815
 Diffusion constant #1           (Bohr^2)  = 4.9375E-02
 Diffusion constant #2           (Bohr^2)  = 4.0112E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 1.1471E+03
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -15.470572130632
  Standard error                        +/-           0.210108367106

  Kinetic energy KEI (used in Total) (au) =           3.631486000233
  Standard error                        +/-           0.103749355962

  Kinetic energy TI                  (au) =           3.376587779712
  Standard error                        +/-           0.038876849198

  Kinetic energy FISQ                (au) =           3.121689559192
  Standard error                        +/-           0.137435892123

  Potential energy                   (au) =         -12.150679132494
  Standard error                        +/-           0.173585141567

  Ewald e-e interaction              (au) =           1.326811902730
  Standard error                        +/-           0.120498669251

  Ewald e-i interaction (local)      (au) =         -13.740913467714
  Standard error                        +/-           0.314641089282

  Ewald e-i interaction (non-local)  (au) =           0.263422432489
  Standard error                        +/-           0.162559751637

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           5.230369869154
  Standard error                        +/-           1.346608003947


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  57.6944
 Acceptance ratio #2 <level 1>        (%)  =  57.1852
 Acceptance ratio #1 <levels 1-2>     (%)  =  51.0556
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0370
 Diffusion constant #1           (Bohr^2)  = 4.2927E-02
 Diffusion constant #2           (Bohr^2)  = 4.5142E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 6.0395E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -15.676543943764
  Standard error                        +/-           0.484352263316

  Kinetic energy KEI (used in Total) (au) =           3.776107487314
  Standard error                        +/-           0.273387143348

  Kinetic energy TI                  (au) =           3.650339351196
  Standard error                        +/-           0.129983353393

  Kinetic energy FISQ                (au) =           3.524571215078
  Standard error                        +/-           0.290699768997

  Potential energy                   (au) =         -12.501272432707
  Standard error                        +/-           0.490788415486

  Ewald e-e interaction              (au) =           1.358583361142
  Standard error                        +/-           0.099574618340

  Ewald e-i interaction (local)      (au) =         -14.183168357761
  Standard error                        +/-           0.607487176500

  Ewald e-i interaction (non-local)  (au) =           0.323312563912
  Standard error                        +/-           0.134805373179

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           9.934547340699
  Standard error                        +/-           4.170652399236


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  56.8889
 Acceptance ratio #2 <level 1>        (%)  =  58.5556
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.6389
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.7778
 Diffusion constant #1           (Bohr^2)  = 4.3478E-02
 Diffusion constant #2           (Bohr^2)  = 4.1814E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = Infinity
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -15.544631029266
  Standard error                        +/-           0.337560941909

  Kinetic energy KEI (used in Total) (au) =           3.550093496765
  Standard error                        +/-           0.220093019682

  Kinetic energy TI                  (au) =           3.348980577533
  Standard error                        +/-           0.085995373396

  Kinetic energy FISQ                (au) =           3.147867658301
  Standard error                        +/-           0.201958068847

  Potential energy                   (au) =         -12.143345527659
  Standard error                        +/-           0.455293711649

  Ewald e-e interaction              (au) =           1.246066428099
  Standard error                        +/-           0.082781899595

  Ewald e-i interaction (local)      (au) =         -13.470688313279
  Standard error                        +/-           0.533767770389

  Ewald e-i interaction (non-local)  (au) =           0.081276357521
  Standard error                        +/-           0.141208518781

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           4.553019087057
  Standard error                        +/-           0.849267335818


 Time taken in block    : : :        0.0000


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

 Acceptance ratio #1 <level 1>        (%)  =  56.1944
 Acceptance ratio #2 <level 1>        (%)  =  58.9259
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3056
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.3333
 Diffusion constant #1           (Bohr^2)  = 4.0207E-02
 Diffusion constant #2           (Bohr^2)  = 3.8170E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 1.4392E+03
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -15.266475855356
  Standard error                        +/-           0.332946350323

  Kinetic energy KEI (used in Total) (au) =           3.254477435449
  Standard error                        +/-           0.168249345441

  Kinetic energy TI                  (au) =           3.270395123885
  Standard error                        +/-           0.039635050673

  Kinetic energy FISQ                (au) =           3.286312812321
  Standard error                        +/-           0.143427568772

  Potential energy                   (au) =         -11.569574292434
  Standard error                        +/-           0.387368956490

  Ewald e-e interaction              (au) =           1.143815337521
  Standard error                        +/-           0.203503974509

  Ewald e-i interaction (local)      (au) =         -12.864503678123
  Standard error                        +/-           0.612765112597

  Ewald e-i interaction (non-local)  (au) =           0.151114048168
  Standard error                        +/-           0.190512999172

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           4.168802834930
  Standard error                        +/-           0.755925416680


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  55.5278
 Acceptance ratio #2 <level 1>        (%)  =  56.6296
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.4444
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.2963
 Diffusion constant #1           (Bohr^2)  = 3.8805E-02
 Diffusion constant #2           (Bohr^2)  = 4.0953E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 7.3720E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -15.562862432000
  Standard error                        +/-           0.462287801520

  Kinetic energy KEI (used in Total) (au) =           3.716131680477
  Standard error                        +/-           0.089339601461

  Kinetic energy TI                  (au) =           3.495781523512
  Standard error                        +/-           0.169728827995

  Kinetic energy FISQ                (au) =           3.275431366548
  Standard error                        +/-           0.382542571711

  Potential energy                   (au) =         -12.327615114106
  Standard error                        +/-           0.457983654579

  Ewald e-e interaction              (au) =           1.174324878505
  Standard error                        +/-           0.059629294490

  Ewald e-i interaction (local)      (au) =         -13.506400527668
  Standard error                        +/-           0.518756955845

  Ewald e-i interaction (non-local)  (au) =           0.004460535057
  Standard error                        +/-           0.181669411149

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           8.138950894509
  Standard error                        +/-           2.813066332500


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  56.0000
 Acceptance ratio #2 <level 1>        (%)  =  57.6296
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.4167
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.8148
 Diffusion constant #1           (Bohr^2)  = 3.7548E-02
 Diffusion constant #2           (Bohr^2)  = 4.2385E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 1.4111E+03
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -15.755871413334
  Standard error                        +/-           0.256544526169

  Kinetic energy KEI (used in Total) (au) =           3.826719655608
  Standard error                        +/-           0.168618439237

  Kinetic energy TI                  (au) =           3.447792411273
  Standard error                        +/-           0.079957428686

  Kinetic energy FISQ                (au) =           3.068865166938
  Standard error                        +/-           0.110479041247

  Potential energy                   (au) =         -12.631212070571
  Standard error                        +/-           0.176036278132

  Ewald e-e interaction              (au) =           1.352060359798
  Standard error                        +/-           0.142522382544

  Ewald e-i interaction (local)      (au) =         -14.246206044593
  Standard error                        +/-           0.239651699771

  Ewald e-i interaction (non-local)  (au) =           0.262933614225
  Standard error                        +/-           0.246150601882

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           4.251985234254
  Standard error                        +/-           0.997179016599


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  54.4444
 Acceptance ratio #2 <level 1>        (%)  =  58.0741
 Acceptance ratio #1 <levels 1-2>     (%)  =  48.3611
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.8519
 Diffusion constant #1           (Bohr^2)  = 3.4058E-02
 Diffusion constant #2           (Bohr^2)  = 4.2390E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 6.7249E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -16.114313721842
  Standard error                        +/-           0.255897182476

  Kinetic energy KEI (used in Total) (au) =           3.756646635598
  Standard error                        +/-           0.083399888929

  Kinetic energy TI                  (au) =           3.813873320782
  Standard error                        +/-           0.375896995049

  Kinetic energy FISQ                (au) =           3.871100005966
  Standard error                        +/-           0.730600161448

  Potential energy                   (au) =         -12.919581359068
  Standard error                        +/-           0.283954026958

  Ewald e-e interaction              (au) =           1.433538165007
  Standard error                        +/-           0.088872038822

  Ewald e-i interaction (local)      (au) =         -14.786843396834
  Standard error                        +/-           0.353761101721

  Ewald e-i interaction (non-local)  (au) =           0.433723872759
  Standard error                        +/-           0.097473824369

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           8.922132907902
  Standard error                        +/-           1.714044366485


 Time taken in block    : : :        0.0100

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -15.715436768831 +/- 0.111195269508      No correction
  Insufficient data                       Correlation time method
 -15.715436768831 +/- 0.113066988340      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -15.715436768831 +/-       0.113066988340
    stderr:      0.113066988340 +/-       0.034893230142
    errfac:      1.053379842251 +/-       0.325080076884
    N_corr:      1.109609092061 +/-       0.684865600214
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   1.073373E-01   1.084271E-02
            2   9.723138E-02   1.403414E-02
            4   1.079802E-01   2.251543E-02
            8   1.130670E-01   3.489323E-02  *** BEST ***
           16   6.521309E-02   3.163299E-02
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 6.766152802476 +- 0.713344513481

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


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

 ================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 1
 ================================================

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

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

 There are 24 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 43
 Total number of configurations                        : 516

 Stored VMC result suggests minimum energy of -26.1665287561466 a.u./unit cell
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                24
 No. of configurations (C)      :               516
 ---------------------------------------------------
 Configuration storage          :          7.05 KiB
 Vectors of size C              :          8.73 KiB
 Matrices of size P^2           :          29.2 KiB
 ---------------------------------------------------
 Total memory required per node :          45.0 KiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Ju  4.9999950E+00*     3.33333333E-03     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     6.66666667E-03     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00 JX  4.0000000E+00*     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
    [*] : shallow parameters

            Energy (a.u./unit cell) : -15.6468860328766
             Error (a.u./unit cell) : 0.115775362124060
                    Variance (a.u.) : 6.91643018907797

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Ju  4.99979691E+00     3.34660597E-03    -6.27145955E-04     1.26561140E-05
     5.79279743E-05     1.81163550E-05     2.79405459E-06    -1.31162687E-07
    -1.94987330E-07     6.69432981E-03    -3.95966352E-05     6.08367054E-05
     3.89923078E-05     1.57963871E-05     3.41492482E-06    -1.03059112E-08
    -1.97297132E-07 JX  4.01768658E+00    -9.74304732E-03     5.05956516E-03
     2.22297423E-03     4.48735440E-04     3.90712637E-05    -7.61837090E-06

            Energy (a.u./unit cell) : -17.2007257466523
             Error (a.u./unit cell) : 0.222623158478113
                    Variance (a.u.) : 25.5735124764378

 Writing parameters to correlation.out.1.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 Ju  4.98267551E+00     3.32068354E-03    -6.41541426E-04     7.02883160E-06
     5.62618888E-05     1.77862590E-05     2.76842868E-06    -1.19759831E-07
    -1.87829262E-07     6.67581631E-03    -5.08984551E-05     5.65124410E-05
     3.77226800E-05     1.55411145E-05     3.39532118E-06    -6.20628284E-10
    -1.91253658E-07 JX  4.02246191E+00    -9.82777712E-03     5.01570143E-03
     2.22245767E-03     4.56157110E-04     4.39642883E-05    -5.40157421E-06

            Energy (a.u./unit cell) : -17.2777003162410
             Error (a.u./unit cell) : 0.221911790281079
                    Variance (a.u.) : 25.4103388155289

 Writing parameters to correlation.out.1.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 Ju  4.97913464E+00     3.29473811E-03    -6.56016252E-04     1.34181374E-06
     5.45576783E-05     1.74387848E-05     2.73725883E-06    -1.09681255E-07
    -1.80915274E-07     6.65733180E-03    -6.22515611E-05     5.21437580E-05
     3.64240590E-05     1.52719459E-05     3.37086941E-06     7.75667042E-09
    -1.85504488E-07 JX  4.02707833E+00    -9.91106639E-03     4.97242342E-03
     2.22175354E-03     4.63326920E-04     4.87129315E-05    -3.24775678E-06

            Energy (a.u./unit cell) : -17.3313362062619
             Error (a.u./unit cell) : 0.221594307336545
                    Variance (a.u.) : 25.3376831146851

 Writing parameters to correlation.out.1.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 Ju  4.97556659E+00     3.26899317E-03    -6.70388222E-04    -4.31406718E-06
     5.28557511E-05     1.70881638E-05     2.70414424E-06    -1.00328498E-07
    -1.74221359E-07     6.63897813E-03    -7.35383326E-05     4.77915026E-05
     3.51240207E-05     1.49991508E-05     3.34445284E-06     1.54105345E-08
    -1.79975433E-07 JX  4.03155483E+00    -9.99316278E-03     4.92958915E-03
     2.22086661E-03     4.70272538E-04     5.33345021E-05    -1.14908977E-06

            Energy (a.u./unit cell) : -17.3824346274533
             Error (a.u./unit cell) : 0.221059216019407
                    Variance (a.u.) : 25.2154633253513

 Writing parameters to correlation.out.1.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 5
 Parameters:
 Ju  4.97196552E+00     3.24344106E-03    -6.84663000E-04    -9.94098766E-06
     5.11554233E-05     1.67342295E-05     2.66905569E-06    -9.17038736E-08
    -1.67746657E-07     6.62076399E-03    -8.47416833E-05     4.34657171E-05
     3.38268669E-05     1.47241063E-05     3.31640547E-06     2.24040611E-08
    -1.74657902E-07 JX  4.03589086E+00    -1.00740252E-02     4.88718401E-03
     2.21976547E-03     4.76976299E-04     5.78225684E-05     8.92591768E-07

            Energy (a.u./unit cell) : -17.4328580028279
             Error (a.u./unit cell) : 0.220392998357288
                    Variance (a.u.) : 25.0637060420564

 Writing parameters to correlation.out.1.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 6
 Parameters:
 Ju  4.96832128E+00     3.21807500E-03    -6.98844141E-04    -1.55425822E-05
     4.94542724E-05     1.63758646E-05     2.63160142E-06    -8.39215809E-08
    -1.61520842E-07     6.60267212E-03    -9.58871239E-05     3.91537458E-05
     3.25281160E-05     1.44456785E-05     3.28653238E-06     2.87207868E-08
    -1.69548955E-07 JX  4.04008945E+00    -1.01537240E-02     4.84512681E-03
     2.21840413E-03     4.83419136E-04     6.21710680E-05     2.87576948E-06

            Energy (a.u./unit cell) : -17.4816480839995
             Error (a.u./unit cell) : 0.219605279835265
                    Variance (a.u.) : 24.8848631286668

 Writing parameters to correlation.out.1.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 7
 Parameters:
 Ju  4.96463493E+00     3.19292058E-03    -7.12924237E-04    -2.11131212E-05
     4.77559757E-05     1.60147283E-05     2.59234140E-06    -7.68263303E-08
    -1.55505859E-07     6.58471432E-03    -1.06954119E-04     3.48666589E-05
     3.12320539E-05     1.41651009E-05     3.25510415E-06     3.44079931E-08
    -1.64641632E-07 JX  4.04416767E+00    -1.02323042E-02     4.80348298E-03
     2.21688187E-03     4.89664201E-04     6.64082018E-05     4.81081303E-06

            Energy (a.u./unit cell) : -17.5247782718638
             Error (a.u./unit cell) : 0.218487381817854
                    Variance (a.u.) : 24.6321557830283

 Writing parameters to correlation.out.1.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 8
 Parameters:
 Ju  4.96090064E+00     3.16795491E-03    -7.26909222E-04    -2.66553907E-05
     4.60589922E-05     1.56500781E-05     2.55098625E-06    -7.05128877E-08
    -1.49729247E-07     6.56688963E-03    -1.17948933E-04     3.05989119E-05
     2.99357265E-05     1.38812186E-05     3.22175442E-06     3.93633540E-08
    -1.59962733E-07 JX  4.04811935E+00    -1.03097434E-02     4.76217340E-03
     2.21511023E-03     4.95661540E-04     7.05135815E-05     6.69082186E-06

            Energy (a.u./unit cell) : -17.5692429063825
             Error (a.u./unit cell) : 0.217450218770516
                    Variance (a.u.) : 24.3988523839662

 Writing parameters to correlation.out.1.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 9
 Parameters:
 Ju  4.95711261E+00     3.14316000E-03    -7.40804104E-04    -3.21702622E-05
     4.43637326E-05     1.52823689E-05     2.50776956E-06    -6.48921316E-08
    -1.44161941E-07     6.54917452E-03    -1.28879256E-04     2.63508859E-05
     2.86405245E-05     1.35947543E-05     3.18672152E-06     4.36475691E-08
    -1.55499021E-07 JX  4.05195605E+00    -1.03861229E-02     4.72119153E-03
     2.21312774E-03     5.01440556E-04     7.45014707E-05     8.52146538E-06

            Energy (a.u./unit cell) : -17.6109517595953
             Error (a.u./unit cell) : 0.216076570534060
                    Variance (a.u.) : 24.0915675162204

 Writing parameters to correlation.out.1.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 10
 Parameters:
 Ju  4.95327028E+00     3.11854121E-03    -7.54615236E-04    -3.76627484E-05
     4.26674312E-05     1.49104257E-05     2.46228403E-06    -6.00870330E-08
    -1.38838131E-07     6.53158635E-03    -1.39756435E-04     2.21130631E-05
     2.73419423E-05     1.33042333E-05     3.14965211E-06     4.71970352E-08
    -1.51258637E-07 JX  4.05568049E+00    -1.04614708E-02     4.68051346E-03
     2.21091567E-03     5.06992027E-04     7.83686045E-05     1.03018162E-05

            Energy (a.u./unit cell) : -17.6494189761253
             Error (a.u./unit cell) : 0.214820624512072
                    Variance (a.u.) : 23.8123167693304

 Writing parameters to correlation.out.1.

 Exceeded maximum number of iterations.


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

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


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

 Running VMC equilibration (15000 moves).
  Performing timestep optimization.
  DTVMC #1:   3.4527E-01 (optimized)
  DTVMC #2:   3.7023E-01 (optimized)
 Done. [total CPU time: 1s]

 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 #1 <level 1>        (%)  =  56.8611
 Acceptance ratio #2 <level 1>        (%)  =  56.3704
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3889
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.8889
 Diffusion constant #1           (Bohr^2)  = 3.1149E-02
 Diffusion constant #2           (Bohr^2)  = 3.4543E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 5.4196E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -18.213414000563
  Standard error                        +/-           0.413298582995

  Kinetic energy KEI (used in Total) (au) =           4.997341506156
  Standard error                        +/-           0.275079175842

  Kinetic energy TI                  (au) =           5.422355113471
  Standard error                        +/-           0.532290681194

  Kinetic energy FISQ                (au) =           5.847368720785
  Standard error                        +/-           1.252616289746

  Potential energy                   (au) =         -16.259376508347
  Standard error                        +/-           0.585923553153

  Ewald e-e interaction              (au) =           2.624598867970
  Standard error                        +/-           0.311608963571

  Ewald e-i interaction (local)      (au) =         -19.495178274153
  Standard error                        +/-           1.044610461223

  Ewald e-i interaction (non-local)  (au) =           0.611202897835
  Standard error                        +/-           0.248330273344

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          11.070599437671
  Standard error                        +/-           4.653909435795


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  57.2500
 Acceptance ratio #2 <level 1>        (%)  =  55.8519
 Acceptance ratio #1 <levels 1-2>     (%)  =  51.2778
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.4074
 Diffusion constant #1           (Bohr^2)  = 4.2435E-02
 Diffusion constant #2           (Bohr^2)  = 3.6500E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 2.8690E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -18.472788943087
  Standard error                        +/-           0.361948686833

  Kinetic energy KEI (used in Total) (au) =           5.315190599839
  Standard error                        +/-           0.336291519631

  Kinetic energy TI                  (au) =           5.337464496811
  Standard error                        +/-           0.398556132728

  Kinetic energy FISQ                (au) =           5.359738393783
  Standard error                        +/-           0.991097644588

  Potential energy                   (au) =         -16.836600544555
  Standard error                        +/-           0.667157431776

  Ewald e-e interaction              (au) =           2.360408535800
  Standard error                        +/-           0.252407403987

  Ewald e-i interaction (local)      (au) =         -19.887109655146
  Standard error                        +/-           0.662248021444

  Ewald e-i interaction (non-local)  (au) =           0.690100574791
  Standard error                        +/-           0.410947267337

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          20.912570957139
  Standard error                        +/-           7.369812968658


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  56.3056
 Acceptance ratio #2 <level 1>        (%)  =  55.3704
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.2500
 Acceptance ratio #2 <levels 1-2>     (%)  =  48.7407
 Diffusion constant #1           (Bohr^2)  = 3.5016E-02
 Diffusion constant #2           (Bohr^2)  = 3.5407E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 2.6980E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -18.789872998240
  Standard error                        +/-           0.530362610666

  Kinetic energy KEI (used in Total) (au) =           4.992384191634
  Standard error                        +/-           0.356641322024

  Kinetic energy TI                  (au) =           5.371604517209
  Standard error                        +/-           0.529868442799

  Kinetic energy FISQ                (au) =           5.750824842783
  Standard error                        +/-           0.971632594596

  Potential energy                   (au) =         -16.830878191503
  Standard error                        +/-           0.685052132748

  Ewald e-e interaction              (au) =           2.573994493103
  Standard error                        +/-           0.261633939447

  Ewald e-i interaction (local)      (au) =         -19.683016580635
  Standard error                        +/-           0.814786516653

  Ewald e-i interaction (non-local)  (au) =           0.278143896030
  Standard error                        +/-           0.203070351719

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          22.237894225396
  Standard error                        +/-           8.026778062847


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  57.0833
 Acceptance ratio #2 <level 1>        (%)  =  58.1852
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.7778
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.4444
 Diffusion constant #1           (Bohr^2)  = 3.2814E-02
 Diffusion constant #2           (Bohr^2)  = 3.9932E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 4.6835E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -17.982463511598
  Standard error                        +/-           0.423903767459

  Kinetic energy KEI (used in Total) (au) =           5.733662631075
  Standard error                        +/-           0.210632382587

  Kinetic energy TI                  (au) =           5.241632589370
  Standard error                        +/-           0.275300094048

  Kinetic energy FISQ                (au) =           4.749602547666
  Standard error                        +/-           0.367196695096

  Potential energy                   (au) =         -16.764747144302
  Standard error                        +/-           0.485322166888

  Ewald e-e interaction              (au) =           2.331947834077
  Standard error                        +/-           0.176726809633

  Ewald e-i interaction (local)      (au) =         -19.365873716202
  Standard error                        +/-           0.582985890330

  Ewald e-i interaction (non-local)  (au) =           0.269178737823
  Standard error                        +/-           0.034867011728

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          12.811810847418
  Standard error                        +/-           5.581772523494


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  56.4167
 Acceptance ratio #2 <level 1>        (%)  =  57.2963
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.5000
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.8148
 Diffusion constant #1           (Bohr^2)  = 2.8043E-02
 Diffusion constant #2           (Bohr^2)  = 4.0058E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 5.2213E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -18.445883241404
  Standard error                        +/-           0.670296952355

  Kinetic energy KEI (used in Total) (au) =           5.321775136330
  Standard error                        +/-           0.231352470985

  Kinetic energy TI                  (au) =           5.416663226347
  Standard error                        +/-           0.301795778353

  Kinetic energy FISQ                (au) =           5.511551316364
  Standard error                        +/-           0.672387899741

  Potential energy                   (au) =         -16.816279379362
  Standard error                        +/-           0.839275940713

  Ewald e-e interaction              (au) =           2.574926665903
  Standard error                        +/-           0.261062880941

  Ewald e-i interaction (local)      (au) =         -20.019200389398
  Standard error                        +/-           1.291890037713

  Ewald e-i interaction (non-local)  (au) =           0.627994344132
  Standard error                        +/-           0.256729247966

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          11.491123040003
  Standard error                        +/-           3.252442770600


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  54.6944
 Acceptance ratio #2 <level 1>        (%)  =  53.7778
 Acceptance ratio #1 <levels 1-2>     (%)  =  48.6111
 Acceptance ratio #2 <levels 1-2>     (%)  =  47.8519
 Diffusion constant #1           (Bohr^2)  = 2.8149E-02
 Diffusion constant #2           (Bohr^2)  = 4.1453E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 7.3938E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -19.040485388925
  Standard error                        +/-           0.672083210050

  Kinetic energy KEI (used in Total) (au) =           5.929432653594
  Standard error                        +/-           0.279921653379

  Kinetic energy TI                  (au) =           5.922393488350
  Standard error                        +/-           0.864205312429

  Kinetic energy FISQ                (au) =           5.915354323105
  Standard error                        +/-           1.649519402187

  Potential energy                   (au) =         -18.018539044148
  Standard error                        +/-           0.932430042301

  Ewald e-e interaction              (au) =           2.928509427726
  Standard error                        +/-           0.086386119541

  Ewald e-i interaction (local)      (au) =         -21.730282338435
  Standard error                        +/-           1.145754377595

  Ewald e-i interaction (non-local)  (au) =           0.783233866562
  Standard error                        +/-           0.310601113874

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           8.114730541342
  Standard error                        +/-           1.567726634184


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  56.4722
 Acceptance ratio #2 <level 1>        (%)  =  56.8519
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.4722
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.6667
 Diffusion constant #1           (Bohr^2)  = 3.3272E-02
 Diffusion constant #2           (Bohr^2)  = 4.6541E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = Infinity
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -17.984461559203
  Standard error                        +/-           0.524712583349

  Kinetic energy KEI (used in Total) (au) =           4.343469010596
  Standard error                        +/-           0.305115758920

  Kinetic energy TI                  (au) =           4.657198322743
  Standard error                        +/-           0.123098107685

  Kinetic energy FISQ                (au) =           4.970927634890
  Standard error                        +/-           0.263680428698

  Potential energy                   (au) =         -15.376551571427
  Standard error                        +/-           0.780761777376

  Ewald e-e interaction              (au) =           2.060619561151
  Standard error                        +/-           0.096882378507

  Ewald e-i interaction (local)      (au) =         -18.369489839596
  Standard error                        +/-           0.821117315165

  Ewald e-i interaction (non-local)  (au) =           0.932318707017
  Standard error                        +/-           0.497881829815

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          16.418804556565
  Standard error                        +/-           5.665692862301


 Time taken in block    : : :        0.0000


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

 Acceptance ratio #1 <level 1>        (%)  =  57.0278
 Acceptance ratio #2 <level 1>        (%)  =  58.6667
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.7222
 Acceptance ratio #2 <levels 1-2>     (%)  =  52.0000
 Diffusion constant #1           (Bohr^2)  = 3.1718E-02
 Diffusion constant #2           (Bohr^2)  = 4.6748E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = Infinity
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -18.012054503058
  Standard error                        +/-           0.313773385989

  Kinetic energy KEI (used in Total) (au) =           5.604379313427
  Standard error                        +/-           0.220609143474

  Kinetic energy TI                  (au) =           4.889590057148
  Standard error                        +/-           0.187757963135

  Kinetic energy FISQ                (au) =           4.174800800869
  Standard error                        +/-           0.243513383624

  Potential energy                   (au) =         -16.665054818113
  Standard error                        +/-           0.413490943897

  Ewald e-e interaction              (au) =           2.274516775018
  Standard error                        +/-           0.263807302792

  Ewald e-i interaction (local)      (au) =         -19.869942086871
  Standard error                        +/-           0.665895385198

  Ewald e-i interaction (non-local)  (au) =           0.930370493740
  Standard error                        +/-           0.064398362186

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           9.957274290509
  Standard error                        +/-           3.824890225748


 Time taken in block    : : :        0.0000


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

 Acceptance ratio #1 <level 1>        (%)  =  55.3056
 Acceptance ratio #2 <level 1>        (%)  =  57.6667
 Acceptance ratio #1 <levels 1-2>     (%)  =  48.8889
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.7407
 Diffusion constant #1           (Bohr^2)  = 2.8839E-02
 Diffusion constant #2           (Bohr^2)  = 3.5493E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = Infinity
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -17.998672127720
  Standard error                        +/-           0.192556405656

  Kinetic energy KEI (used in Total) (au) =           5.473621466184
  Standard error                        +/-           0.271662648690

  Kinetic energy TI                  (au) =           5.637096814229
  Standard error                        +/-           0.654247155249

  Kinetic energy FISQ                (au) =           5.800572162275
  Standard error                        +/-           1.161218859022

  Potential energy                   (au) =         -16.520914595533
  Standard error                        +/-           0.086532004740

  Ewald e-e interaction              (au) =           2.764614819499
  Standard error                        +/-           0.127393014702

  Ewald e-i interaction (local)      (au) =         -19.891423642457
  Standard error                        +/-           0.304651132803

  Ewald e-i interaction (non-local)  (au) =           0.605894227425
  Standard error                        +/-           0.275441763868

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           4.074141038081
  Standard error                        +/-           0.941077630709


 Time taken in block    : : :        0.0000


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

 Acceptance ratio #1 <level 1>        (%)  =  55.4167
 Acceptance ratio #2 <level 1>        (%)  =  56.7037
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.4167
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.5556
 Diffusion constant #1           (Bohr^2)  = 3.2520E-02
 Diffusion constant #2           (Bohr^2)  = 4.6449E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 6.7915E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -18.413482737120
  Standard error                        +/-           0.451087470071

  Kinetic energy KEI (used in Total) (au) =           4.813399848125
  Standard error                        +/-           0.415810018654

  Kinetic energy TI                  (au) =           4.703514212574
  Standard error                        +/-           0.271385015129

  Kinetic energy FISQ                (au) =           4.593628577023
  Standard error                        +/-           0.305691550270

  Potential energy                   (au) =         -16.275503586874
  Standard error                        +/-           0.655551640131

  Ewald e-e interaction              (au) =           2.451510997277
  Standard error                        +/-           0.253189687833

  Ewald e-i interaction (local)      (au) =         -19.323984786643
  Standard error                        +/-           0.969482793537

  Ewald e-i interaction (non-local)  (au) =           0.596970202492
  Standard error                        +/-           0.254328103127

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           8.835244324441
  Standard error                        +/-           2.583903351763


 Time taken in block    : : :        0.0100

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -18.335357901092 +/- 0.150475647741      No correction
  Insufficient data                       Correlation time method
 -18.335357901092 +/- 0.141561429121      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -18.335357901092 +/-       0.141561429121
    stderr:      0.141561429121 +/-       0.043686805478
    errfac:      0.974788024474 +/-       0.300826115359
    N_corr:      0.950211692658 +/-       0.586483389401
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   1.452228E-01   1.466972E-02
            2   1.518951E-01   2.192417E-02
            4   1.404230E-01   2.928021E-02
            8   1.415614E-01   4.368681E-02  *** BEST ***
           16   1.843747E-01   8.943485E-02
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 12.592419325856 +- 1.807851303643

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


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

 ================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 2
 ================================================

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

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

 There are 24 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 43
 Total number of configurations                        : 516

 Stored VMC result suggests minimum energy of -32.9899197324382 a.u./unit cell
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                24
 No. of configurations (C)      :               516
 ---------------------------------------------------
 Configuration storage          :          7.05 KiB
 Vectors of size C              :          8.73 KiB
 Matrices of size P^2           :          29.2 KiB
 ---------------------------------------------------
 Total memory required per node :          45.0 KiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Ju  4.9532703E+00*     3.11854121E-03    -7.54615236E-04    -3.76627484E-05
     4.26674312E-05     1.49104257E-05     2.46228403E-06    -6.00870330E-08
    -1.38838131E-07     6.53158635E-03    -1.39756435E-04     2.21130631E-05
     2.73419423E-05     1.33042333E-05     3.14965211E-06     4.71970352E-08
    -1.51258637E-07 JX  4.0556805E+00*    -1.04614708E-02     4.68051346E-03
     2.21091567E-03     5.06992027E-04     7.83686045E-05     1.03018162E-05
    [*] : shallow parameters

            Energy (a.u./unit cell) : -18.3406843046292
             Error (a.u./unit cell) : 0.161224157617399
                    Variance (a.u.) : 13.4125061637109

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Ju  4.87697240E+00     2.76908702E-03    -9.27316462E-04    -8.67359021E-05
     3.75941724E-05     1.72786755E-05     4.03516470E-06     5.49981194E-07
     6.06573421E-08     6.29119245E-03    -2.48993736E-04     4.22614099E-06
     3.39271753E-05     1.86031604E-05     5.22118521E-06     6.95259738E-07
     3.25221854E-08 JX  4.11459371E+00    -1.15233609E-02     4.94781298E-03
     2.50042491E-03     6.53480122E-04     1.41502805E-04     3.54667610E-05

            Energy (a.u./unit cell) : -19.1736538963543
             Error (a.u./unit cell) : 0.240087882961043
                    Variance (a.u.) : 29.7433708370733

 Writing parameters to correlation.out.2.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 Ju  4.87219862E+00     2.74783245E-03    -9.40722464E-04    -9.18079724E-05
     3.63340872E-05     1.71299715E-05     4.06338091E-06     5.74548631E-07
     7.09899663E-08     6.27535503E-03    -2.58391130E-04     1.27049696E-06
     3.35432571E-05     1.87175312E-05     5.30992393E-06     7.31317952E-07
     4.45635757E-08 JX  4.11716194E+00    -1.15864999E-02     4.94384386E-03
     2.51047674E-03     6.60722590E-04     1.45096022E-04     3.69914208E-05

            Energy (a.u./unit cell) : -19.2115350252480
             Error (a.u./unit cell) : 0.249161076739112
                    Variance (a.u.) : 32.0339209554855

 Writing parameters to correlation.out.2.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 Ju  4.86735744E+00     2.72673256E-03    -9.54117186E-04    -9.69227796E-05
     3.50368333E-05     1.69643935E-05     4.08617177E-06     5.97662630E-07
     8.09708904E-08     6.25960581E-03    -2.67793998E-04    -1.73027054E-06
     3.31234933E-05     1.88164271E-05     5.39377115E-06     7.66053391E-07
     5.62792395E-08 JX  4.11965057E+00    -1.16488946E-02     4.93949871E-03
     2.51997259E-03     6.67669690E-04     1.48571102E-04     3.84743265E-05

            Energy (a.u./unit cell) : -19.2445577880938
             Error (a.u./unit cell) : 0.258765445321832
                    Variance (a.u.) : 34.5511307373847

 Writing parameters to correlation.out.2.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 Ju  4.86245934E+00     2.70582040E-03    -9.67469909E-04    -1.02065781E-04
     3.37071193E-05     1.67828997E-05     4.10362550E-06     6.19300856E-07
     9.05843169E-08     6.24398119E-03    -2.77182679E-04    -4.77089207E-06
     3.26677358E-05     1.88991326E-05     5.47239013E-06     7.99356015E-07
     6.76385999E-08 JX  4.12206205E+00    -1.17104683E-02     4.93483381E-03
     2.52893369E-03     6.74329821E-04     1.51931568E-04     3.99169604E-05

            Energy (a.u./unit cell) : -19.2774278615172
             Error (a.u./unit cell) : 0.268714308285985
                    Variance (a.u.) : 37.2590078104494

 Writing parameters to correlation.out.2.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 5
 Parameters:
 Ju  4.86245934E+00     2.70582040E-03    -9.67469909E-04    -1.02065781E-04
     3.37071193E-05     1.67828997E-05     4.10362550E-06     6.19300856E-07
     9.05843169E-08     6.24398119E-03    -2.77182679E-04    -4.77089207E-06
     3.26677358E-05     1.88991326E-05     5.47239013E-06     7.99356015E-07
     6.76385999E-08 JX  4.12206205E+00    -1.17104683E-02     4.93483381E-03
     2.52893369E-03     6.74329821E-04     1.51931568E-04     3.99169604E-05

            Energy (a.u./unit cell) : -19.2774278615172
             Error (a.u./unit cell) : 0.268714308285985
                    Variance (a.u.) : 37.2590078104494

 Writing parameters to correlation.out.2.

 Criterion for convergence satisfied.


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

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


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

 Running VMC equilibration (15000 moves).
  Performing timestep optimization.
  DTVMC #1:   2.8385E-01 (optimized)
  DTVMC #2:   3.1046E-01 (optimized)
 Done. [total CPU time: 1s]

 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 #1 <level 1>        (%)  =  57.8889
 Acceptance ratio #2 <level 1>        (%)  =  58.7037
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.0278
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.3704
 Diffusion constant #1           (Bohr^2)  = 2.4566E-02
 Diffusion constant #2           (Bohr^2)  = 3.5034E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 6.0758E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -19.076249247404
  Standard error                        +/-           0.338445473285

  Kinetic energy KEI (used in Total) (au) =           7.241903489466
  Standard error                        +/-           0.481025877634

  Kinetic energy TI                  (au) =           6.493894557418
  Standard error                        +/-           0.248442366714

  Kinetic energy FISQ                (au) =           5.745885625370
  Standard error                        +/-           0.277405784574

  Potential energy                   (au) =         -19.366773738499
  Standard error                        +/-           0.380377468208

  Ewald e-e interaction              (au) =           3.920831840461
  Standard error                        +/-           0.255696800481

  Ewald e-i interaction (local)      (au) =         -24.530078263774
  Standard error                        +/-           0.746038242627

  Ewald e-i interaction (non-local)  (au) =           1.242472684813
  Standard error                        +/-           0.267278944403

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           9.875069226162
  Standard error                        +/-           4.786828602610


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  57.8889
 Acceptance ratio #2 <level 1>        (%)  =  58.4074
 Acceptance ratio #1 <levels 1-2>     (%)  =  48.8333
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.1111
 Diffusion constant #1           (Bohr^2)  = 3.0873E-02
 Diffusion constant #2           (Bohr^2)  = 2.4142E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 1.8800E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -20.502529182165
  Standard error                        +/-           0.737635688610

  Kinetic energy KEI (used in Total) (au) =           7.409784370729
  Standard error                        +/-           0.285086008566

  Kinetic energy TI                  (au) =           6.717068433548
  Standard error                        +/-           0.213074291567

  Kinetic energy FISQ                (au) =           6.024352496367
  Standard error                        +/-           0.547634719447

  Potential energy                   (au) =         -20.960934554523
  Standard error                        +/-           0.782365879788

  Ewald e-e interaction              (au) =           4.544747119074
  Standard error                        +/-           0.213239758029

  Ewald e-i interaction (local)      (au) =         -26.471720183663
  Standard error                        +/-           0.377580639214

  Ewald e-i interaction (non-local)  (au) =           0.966038510066
  Standard error                        +/-           0.574020744863

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          31.913447980761
  Standard error                        +/-          19.967849090274


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  57.6667
 Acceptance ratio #2 <level 1>        (%)  =  58.8519
 Acceptance ratio #1 <levels 1-2>     (%)  =  48.3333
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.7407
 Diffusion constant #1           (Bohr^2)  = 2.8178E-02
 Diffusion constant #2           (Bohr^2)  = 2.6713E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 7.4575E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -19.047507784383
  Standard error                        +/-           0.526340943506

  Kinetic energy KEI (used in Total) (au) =           6.553567442865
  Standard error                        +/-           0.311669341750

  Kinetic energy TI                  (au) =           6.175745797880
  Standard error                        +/-           0.212813885558

  Kinetic energy FISQ                (au) =           5.797924152896
  Standard error                        +/-           0.381619498146

  Potential energy                   (au) =         -18.649696228877
  Standard error                        +/-           0.357784944411

  Ewald e-e interaction              (au) =           3.424556021895
  Standard error                        +/-           0.189012193029

  Ewald e-i interaction (local)      (au) =         -22.516316631034
  Standard error                        +/-           0.544714217456

  Ewald e-i interaction (non-local)  (au) =           0.442064380262
  Standard error                        +/-           0.279788503855

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           8.045384796057
  Standard error                        +/-           3.113832097883


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  59.1667
 Acceptance ratio #2 <level 1>        (%)  =  57.8519
 Acceptance ratio #1 <levels 1-2>     (%)  =  51.0833
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0000
 Diffusion constant #1           (Bohr^2)  = 3.1799E-02
 Diffusion constant #2           (Bohr^2)  = 3.2975E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 5.5698E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -19.538306667655
  Standard error                        +/-           0.222185478088

  Kinetic energy KEI (used in Total) (au) =           6.723623869536
  Standard error                        +/-           0.541633797153

  Kinetic energy TI                  (au) =           6.166561005268
  Standard error                        +/-           0.240294068860

  Kinetic energy FISQ                (au) =           5.609498141001
  Standard error                        +/-           0.405024563492

  Potential energy                   (au) =         -19.310551538820
  Standard error                        +/-           0.660723619742

  Ewald e-e interaction              (au) =           3.900893044451
  Standard error                        +/-           0.233918446234

  Ewald e-i interaction (local)      (au) =         -24.039474457061
  Standard error                        +/-           0.683706508074

  Ewald e-i interaction (non-local)  (au) =           0.828029873791
  Standard error                        +/-           0.252158456925

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          10.772122419291
  Standard error                        +/-           2.526719932639


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  60.2500
 Acceptance ratio #2 <level 1>        (%)  =  57.0000
 Acceptance ratio #1 <levels 1-2>     (%)  =  51.0556
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.4074
 Diffusion constant #1           (Bohr^2)  = 2.5590E-02
 Diffusion constant #2           (Bohr^2)  = 2.7819E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 3.8602E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -18.970015015009
  Standard error                        +/-           0.494618042597

  Kinetic energy KEI (used in Total) (au) =           6.074109763004
  Standard error                        +/-           0.307898398628

  Kinetic energy TI                  (au) =           6.013625232851
  Standard error                        +/-           0.239734917642

  Kinetic energy FISQ                (au) =           5.953140702697
  Standard error                        +/-           0.345406423169

  Potential energy                   (au) =         -18.092745779641
  Standard error                        +/-           0.400855369190

  Ewald e-e interaction              (au) =           2.824875582523
  Standard error                        +/-           0.181674752786

  Ewald e-i interaction (local)      (au) =         -21.549321684558
  Standard error                        +/-           0.498188859898

  Ewald e-i interaction (non-local)  (au) =           0.631700322394
  Standard error                        +/-           0.111139799556

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          15.542772306719
  Standard error                        +/-           8.504954920107


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  58.9444
 Acceptance ratio #2 <level 1>        (%)  =  56.3704
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.2222
 Acceptance ratio #2 <levels 1-2>     (%)  =  47.3333
 Diffusion constant #1           (Bohr^2)  = 2.6105E-02
 Diffusion constant #2           (Bohr^2)  = 2.9161E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 5.3395E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -19.186279351762
  Standard error                        +/-           0.576593340555

  Kinetic energy KEI (used in Total) (au) =           7.104579570697
  Standard error                        +/-           0.288354859272

  Kinetic energy TI                  (au) =           7.030021623621
  Standard error                        +/-           0.436831370915

  Kinetic energy FISQ                (au) =           6.955463676544
  Standard error                        +/-           1.044350877420

  Potential energy                   (au) =         -19.339479924088
  Standard error                        +/-           0.498447868131

  Ewald e-e interaction              (au) =           4.056609187164
  Standard error                        +/-           0.241553652613

  Ewald e-i interaction (local)      (au) =         -24.666134149526
  Standard error                        +/-           0.864279584879

  Ewald e-i interaction (non-local)  (au) =           1.270045038274
  Standard error                        +/-           0.445024321756

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          11.236786723229
  Standard error                        +/-           3.744420504701


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  59.2222
 Acceptance ratio #2 <level 1>        (%)  =  60.4074
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.5278
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.5556
 Diffusion constant #1           (Bohr^2)  = 2.5627E-02
 Diffusion constant #2           (Bohr^2)  = 3.1904E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 2.7000E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -19.838974096966
  Standard error                        +/-           0.870243682572

  Kinetic energy KEI (used in Total) (au) =           6.185799456997
  Standard error                        +/-           0.660061916013

  Kinetic energy TI                  (au) =           6.766862315655
  Standard error                        +/-           0.288798175294

  Kinetic energy FISQ                (au) =           7.347925174312
  Standard error                        +/-           0.614322501306

  Potential energy                   (au) =         -19.073394555591
  Standard error                        +/-           0.718957783364

  Ewald e-e interaction              (au) =           3.735813289886
  Standard error                        +/-           0.212219399929

  Ewald e-i interaction (local)      (au) =         -23.820643136612
  Standard error                        +/-           0.875446951046

  Ewald e-i interaction (non-local)  (au) =           1.011435291135
  Standard error                        +/-           0.297384326140

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          22.221879813377
  Standard error                        +/-           8.391920206695


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  58.1111
 Acceptance ratio #2 <level 1>        (%)  =  56.8519
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.7778
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.2222
 Diffusion constant #1           (Bohr^2)  = 2.3901E-02
 Diffusion constant #2           (Bohr^2)  = 3.1149E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 5.8766E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -18.338656739062
  Standard error                        +/-           0.463874014080

  Kinetic energy KEI (used in Total) (au) =           6.369850069753
  Standard error                        +/-           0.254828472620

  Kinetic energy TI                  (au) =           5.910931131733
  Standard error                        +/-           0.104331404424

  Kinetic energy FISQ                (au) =           5.452012193712
  Standard error                        +/-           0.268340528270

  Potential energy                   (au) =         -17.757127810443
  Standard error                        +/-           0.535623036464

  Ewald e-e interaction              (au) =           3.368190078979
  Standard error                        +/-           0.289172300016

  Ewald e-i interaction (local)      (au) =         -22.079260118315
  Standard error                        +/-           0.914338706136

  Ewald e-i interaction (non-local)  (au) =           0.953942228893
  Standard error                        +/-           0.183707685905

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          10.209825233110
  Standard error                        +/-           2.584489951160


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  60.2778
 Acceptance ratio #2 <level 1>        (%)  =  58.4444
 Acceptance ratio #1 <levels 1-2>     (%)  =  51.0833
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.4444
 Diffusion constant #1           (Bohr^2)  = 2.4973E-02
 Diffusion constant #2           (Bohr^2)  = 3.0396E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 6.3683E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -19.137096708498
  Standard error                        +/-           0.367831073811

  Kinetic energy KEI (used in Total) (au) =           6.279943413306
  Standard error                        +/-           0.277177428158

  Kinetic energy TI                  (au) =           7.408342070186
  Standard error                        +/-           1.185683732687

  Kinetic energy FISQ                (au) =           8.536740727065
  Standard error                        +/-           2.262342120989

  Potential energy                   (au) =         -18.465661123433
  Standard error                        +/-           0.613580130081

  Ewald e-e interaction              (au) =           3.566409987036
  Standard error                        +/-           0.299589479203

  Ewald e-i interaction (local)      (au) =         -22.714351401873
  Standard error                        +/-           0.814382570930

  Ewald e-i interaction (non-local)  (au) =           0.682280291405
  Standard error                        +/-           0.138636436599

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           9.423308257386
  Standard error                        +/-           1.685788866495


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  59.5833
 Acceptance ratio #2 <level 1>        (%)  =  59.3333
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.9167
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.7778
 Diffusion constant #1           (Bohr^2)  = 2.8247E-02
 Diffusion constant #2           (Bohr^2)  = 3.3952E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 4.2419E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -18.675491705026
  Standard error                        +/-           0.498973272846

  Kinetic energy KEI (used in Total) (au) =           7.145455213841
  Standard error                        +/-           0.123653561952

  Kinetic energy TI                  (au) =           6.164148255414
  Standard error                        +/-           0.159133642413

  Kinetic energy FISQ                (au) =           5.182841296988
  Standard error                        +/-           0.265734334626

  Potential energy                   (au) =         -18.869567920496
  Standard error                        +/-           0.584691449573

  Ewald e-e interaction              (au) =           3.026117940918
  Standard error                        +/-           0.156816982582

  Ewald e-i interaction (local)      (au) =         -22.966061157621
  Standard error                        +/-           0.561037081829

  Ewald e-i interaction (non-local)  (au) =           1.070375296207
  Standard error                        +/-           0.340960582288

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          14.144143314516
  Standard error                        +/-           5.631165772890


 Time taken in block    : : :        0.0100

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -19.231110649793 +/- 0.171188301764      No correction
  Insufficient data                       Correlation time method
 -19.231110649793 +/- 0.117276730264      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -19.231110649793 +/-       0.117276730264
    stderr:      0.117276730264 +/-       0.036192384705
    errfac:      0.670336626040 +/-       0.206870374001
    N_corr:      0.449351192211 +/-       0.277345577071
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   1.749520E-01   1.767282E-02
            2   1.708967E-01   2.466681E-02
            4   1.780819E-01   3.713265E-02
            8   1.172767E-01   3.619238E-02  *** BEST ***
           16   1.623080E-01   7.873094E-02
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 14.338474007061 +- 2.346592737594

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


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

 ================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 3
 ================================================

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

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

 There are 24 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 43
 Total number of configurations                        : 516

 Stored VMC result suggests minimum energy of -34.9101656357860 a.u./unit cell
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                24
 No. of configurations (C)      :               516
 ---------------------------------------------------
 Configuration storage          :          7.05 KiB
 Vectors of size C              :          8.73 KiB
 Matrices of size P^2           :          29.2 KiB
 ---------------------------------------------------
 Total memory required per node :          45.0 KiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Ju  4.8624593E+00*     2.70582040E-03    -9.67469909E-04    -1.02065781E-04
     3.37071193E-05     1.67828997E-05     4.10362550E-06     6.19300856E-07
     9.05843169E-08     6.24398119E-03    -2.77182679E-04    -4.77089207E-06
     3.26677358E-05     1.88991326E-05     5.47239013E-06     7.99356015E-07
     6.76385999E-08 JX  4.1220620E+00*    -1.17104683E-02     4.93483381E-03
     2.52893369E-03     6.74329821E-04     1.51931568E-04     3.99169604E-05
    [*] : shallow parameters

            Energy (a.u./unit cell) : -19.3376690040368
             Error (a.u./unit cell) : 0.171385234664704
                    Variance (a.u.) : 15.1564157091151

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Ju  4.73994193E+00     2.37079385E-03    -1.14185757E-03    -1.62640139E-04
     1.96381783E-05     1.52013870E-05     4.57141122E-06     1.03678895E-06
     2.87068379E-07     5.97916147E-03    -4.65667337E-04    -5.30714883E-05
     3.13494527E-05     2.19491760E-05     7.06654567E-06     1.41933035E-06
     2.84898261E-07 JX  4.16144648E+00    -1.27831869E-02     5.65221473E-03
     2.70360457E-03     7.25331430E-04     1.85896408E-04     6.03390865E-05

            Energy (a.u./unit cell) : -19.8105790753252
             Error (a.u./unit cell) : 0.236303054233465
                    Variance (a.u.) : 28.8129928550729

 Writing parameters to correlation.out.3.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 Ju  4.73993967E+00     2.37078727E-03    -1.14186242E-03    -1.62642226E-04
     1.96375533E-05     1.52012546E-05     4.57139474E-06     1.03679117E-06
     2.87070978E-07     5.97915653E-03    -4.65672219E-04    -5.30734935E-05
     3.13489991E-05     2.19491234E-05     7.06655230E-06     1.41933772E-06
     2.84901729E-07 JX  4.16144708E+00    -1.27832052E-02     5.65221213E-03
     2.70360494E-03     7.25332612E-04     1.85897318E-04     6.03395701E-05

            Energy (a.u./unit cell) : -19.8115146237362
             Error (a.u./unit cell) : 0.236231356267807
                    Variance (a.u.) : 28.7955109010099

 Writing parameters to correlation.out.3.

 Criterion for convergence satisfied.


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

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


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

 Running VMC equilibration (15000 moves).
  Performing timestep optimization.
  DTVMC #1:   2.3330E-01 (optimized)
  DTVMC #2:   2.5665E-01 (optimized)
 Done. [total CPU time: 1s]

 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 #1 <level 1>        (%)  =  61.0000
 Acceptance ratio #2 <level 1>        (%)  =  61.4815
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.0278
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.8519
 Diffusion constant #1           (Bohr^2)  = 2.3618E-02
 Diffusion constant #2           (Bohr^2)  = 2.4591E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 6.4651E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -18.985756433202
  Standard error                        +/-           0.258182986762

  Kinetic energy KEI (used in Total) (au) =           8.003574238924
  Standard error                        +/-           0.251323801793

  Kinetic energy TI                  (au) =           7.414116299947
  Standard error                        +/-           0.262535125047

  Kinetic energy FISQ                (au) =           6.824658360969
  Standard error                        +/-           0.453418942235

  Potential energy                   (au) =         -20.037951673755
  Standard error                        +/-           0.251591615495

  Ewald e-e interaction              (au) =           4.104082282427
  Standard error                        +/-           0.170577335954

  Ewald e-i interaction (local)      (au) =         -25.436759098232
  Standard error                        +/-           0.530511661702

  Ewald e-i interaction (non-local)  (au) =           1.294725142050
  Standard error                        +/-           0.248797356345

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           9.280374442981
  Standard error                        +/-           3.069443371671


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  61.8611
 Acceptance ratio #2 <level 1>        (%)  =  60.7037
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.5000
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.1852
 Diffusion constant #1           (Bohr^2)  = 2.2524E-02
 Diffusion constant #2           (Bohr^2)  = 2.3362E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = Infinity
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -19.766321274702
  Standard error                        +/-           0.423691423829

  Kinetic energy KEI (used in Total) (au) =           8.484475735737
  Standard error                        +/-           0.375212156952

  Kinetic energy TI                  (au) =           7.653209204647
  Standard error                        +/-           0.254940141696

  Kinetic energy FISQ                (au) =           6.821942673556
  Standard error                        +/-           0.825264938818

  Potential energy                   (au) =         -21.299418012068
  Standard error                        +/-           0.526936984034

  Ewald e-e interaction              (au) =           4.814311550097
  Standard error                        +/-           0.125413423696

  Ewald e-i interaction (local)      (au) =         -27.357496549187
  Standard error                        +/-           0.862078785979

  Ewald e-i interaction (non-local)  (au) =           1.243766987023
  Standard error                        +/-           0.392797588150

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          15.924732551980
  Standard error                        +/-           5.897067822464


 Time taken in block    : : :        0.0000


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

 Acceptance ratio #1 <level 1>        (%)  =  59.4167
 Acceptance ratio #2 <level 1>        (%)  =  61.4444
 Acceptance ratio #1 <levels 1-2>     (%)  =  48.7778
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.6296
 Diffusion constant #1           (Bohr^2)  = 2.2258E-02
 Diffusion constant #2           (Bohr^2)  = 2.9196E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 3.6537E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -20.085724297041
  Standard error                        +/-           0.603762445082

  Kinetic energy KEI (used in Total) (au) =           7.460875710175
  Standard error                        +/-           0.476332808697

  Kinetic energy TI                  (au) =           7.535427817864
  Standard error                        +/-           0.514546570677

  Kinetic energy FISQ                (au) =           7.609979925553
  Standard error                        +/-           0.988413225943

  Potential energy                   (au) =         -20.595221008844
  Standard error                        +/-           0.648106898168

  Ewald e-e interaction              (au) =           4.077528001245
  Standard error                        +/-           0.313234339996

  Ewald e-i interaction (local)      (au) =         -25.272968121789
  Standard error                        +/-           0.979241359028

  Ewald e-i interaction (non-local)  (au) =           0.600219111700
  Standard error                        +/-           0.293804024613

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          16.421520099191
  Standard error                        +/-           6.898148081161


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  62.3889
 Acceptance ratio #2 <level 1>        (%)  =  60.5185
 Acceptance ratio #1 <levels 1-2>     (%)  =  51.6667
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.5185
 Diffusion constant #1           (Bohr^2)  = 2.0803E-02
 Diffusion constant #2           (Bohr^2)  = 3.0824E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 6.2441E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -18.888029004249
  Standard error                        +/-           0.427374464255

  Kinetic energy KEI (used in Total) (au) =           8.152513664219
  Standard error                        +/-           0.233496681732

  Kinetic energy TI                  (au) =           8.596987319915
  Standard error                        +/-           1.058758559480

  Kinetic energy FISQ                (au) =           9.041460975610
  Standard error                        +/-           2.303775601752

  Potential energy                   (au) =         -20.089163670096
  Standard error                        +/-           0.459169666739

  Ewald e-e interaction              (au) =           4.400842599934
  Standard error                        +/-           0.248924350235

  Ewald e-i interaction (local)      (au) =         -25.863369028365
  Standard error                        +/-           0.780659867485

  Ewald e-i interaction (non-local)  (au) =           1.373362758335
  Standard error                        +/-           0.541087209265

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           9.608867930418
  Standard error                        +/-           2.333688920647


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  61.3611
 Acceptance ratio #2 <level 1>        (%)  =  59.1481
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.8333
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.5185
 Diffusion constant #1           (Bohr^2)  = 2.6785E-02
 Diffusion constant #2           (Bohr^2)  = 2.4189E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 2.8812E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -20.517833294082
  Standard error                        +/-           0.507680111036

  Kinetic energy KEI (used in Total) (au) =           7.971478346012
  Standard error                        +/-           0.261592189755

  Kinetic energy TI                  (au) =           7.705043869338
  Standard error                        +/-           0.291159998856

  Kinetic energy FISQ                (au) =           7.438609392664
  Standard error                        +/-           0.574265317127

  Potential energy                   (au) =         -21.537932641723
  Standard error                        +/-           0.577592122347

  Ewald e-e interaction              (au) =           4.870634393937
  Standard error                        +/-           0.237679222604

  Ewald e-i interaction (local)      (au) =         -27.172728721583
  Standard error                        +/-           0.773292085769

  Ewald e-i interaction (non-local)  (au) =           0.764161685924
  Standard error                        +/-           0.434301189886

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          20.824322519528
  Standard error                        +/-           4.651490019045


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  58.8611
 Acceptance ratio #2 <level 1>        (%)  =  59.8519
 Acceptance ratio #1 <levels 1-2>     (%)  =  48.4722
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.4444
 Diffusion constant #1           (Bohr^2)  = 2.4922E-02
 Diffusion constant #2           (Bohr^2)  = 2.8105E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 3.4201E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -19.465363176592
  Standard error                        +/-           0.386029954568

  Kinetic energy KEI (used in Total) (au) =           8.515383423587
  Standard error                        +/-           0.250738285427

  Kinetic energy TI                  (au) =           7.697621691167
  Standard error                        +/-           0.172769424266

  Kinetic energy FISQ                (au) =           6.879859958746
  Standard error                        +/-           0.214217605680

  Potential energy                   (au) =         -21.029367601808
  Standard error                        +/-           0.415676096950

  Ewald e-e interaction              (au) =           4.895692304303
  Standard error                        +/-           0.196141234208

  Ewald e-i interaction (local)      (au) =         -26.843142958810
  Standard error                        +/-           0.579021929224

  Ewald e-i interaction (non-local)  (au) =           0.918083052699
  Standard error                        +/-           0.347669752020

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          17.546325053224
  Standard error                        +/-           4.926327803462


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  61.1944
 Acceptance ratio #2 <level 1>        (%)  =  60.5185
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.9444
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.0741
 Diffusion constant #1           (Bohr^2)  = 1.8954E-02
 Diffusion constant #2           (Bohr^2)  = 3.4549E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = Infinity
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -20.272024702574
  Standard error                        +/-           0.576226239922

  Kinetic energy KEI (used in Total) (au) =           8.778714730248
  Standard error                        +/-           0.334037266741

  Kinetic energy TI                  (au) =           8.490765956988
  Standard error                        +/-           0.639726888281

  Kinetic energy FISQ                (au) =           8.202817183728
  Standard error                        +/-           1.386309800208

  Potential energy                   (au) =         -22.099360434451
  Standard error                        +/-           0.583450074464

  Ewald e-e interaction              (au) =           5.198058191171
  Standard error                        +/-           0.139170318186

  Ewald e-i interaction (local)      (au) =         -27.858074130361
  Standard error                        +/-           0.694124233778

  Ewald e-i interaction (non-local)  (au) =           0.560655504738
  Standard error                        +/-           0.335365669736

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          28.596963288272
  Standard error                        +/-          13.047196453459


 Time taken in block    : : :        0.0000


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

 Acceptance ratio #1 <level 1>        (%)  =  60.5000
 Acceptance ratio #2 <level 1>        (%)  =  60.2963
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.6667
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.8148
 Diffusion constant #1           (Bohr^2)  = 2.0645E-02
 Diffusion constant #2           (Bohr^2)  = 2.5104E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 4.0590E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -19.365676382175
  Standard error                        +/-           0.383631424008

  Kinetic energy KEI (used in Total) (au) =           8.188419130681
  Standard error                        +/-           0.688059114750

  Kinetic energy TI                  (au) =           7.904322442462
  Standard error                        +/-           0.352241188961

  Kinetic energy FISQ                (au) =           7.620225754243
  Standard error                        +/-           0.029971561943

  Potential energy                   (au) =         -20.602716514485
  Standard error                        +/-           0.448834898166

  Ewald e-e interaction              (au) =           4.763296708058
  Standard error                        +/-           0.168058330017

  Ewald e-i interaction (local)      (au) =         -26.341246582755
  Standard error                        +/-           0.723889316536

  Ewald e-i interaction (non-local)  (au) =           0.975233360212
  Standard error                        +/-           0.221172393834

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          14.781738550158
  Standard error                        +/-           5.030622510152


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  61.0278
 Acceptance ratio #2 <level 1>        (%)  =  60.3333
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.4444
 Acceptance ratio #2 <levels 1-2>     (%)  =  48.7037
 Diffusion constant #1           (Bohr^2)  = 2.5319E-02
 Diffusion constant #2           (Bohr^2)  = 2.7084E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 6.5467E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -19.285585491813
  Standard error                        +/-           0.199901674789

  Kinetic energy KEI (used in Total) (au) =           8.115394216535
  Standard error                        +/-           0.291761364061

  Kinetic energy TI                  (au) =           7.849254772207
  Standard error                        +/-           0.554237576383

  Kinetic energy FISQ                (au) =           7.583115327879
  Standard error                        +/-           0.883569593837

  Potential energy                   (au) =         -20.449600709976
  Standard error                        +/-           0.329512303748

  Ewald e-e interaction              (au) =           4.689297522162
  Standard error                        +/-           0.202527861849

  Ewald e-i interaction (local)      (au) =         -26.919099552219
  Standard error                        +/-           0.538337040508

  Ewald e-i interaction (non-local)  (au) =           1.780201320081
  Standard error                        +/-           0.426816705336

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           9.164681510634
  Standard error                        +/-           1.693905989618


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  63.6389
 Acceptance ratio #2 <level 1>        (%)  =  59.8148
 Acceptance ratio #1 <levels 1-2>     (%)  =  53.5556
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.0741
 Diffusion constant #1           (Bohr^2)  = 2.2436E-02
 Diffusion constant #2           (Bohr^2)  = 1.7654E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 3.7373E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -20.037575284707
  Standard error                        +/-           0.489872238073

  Kinetic energy KEI (used in Total) (au) =           7.793984869760
  Standard error                        +/-           0.139837688434

  Kinetic energy TI                  (au) =           7.461134122199
  Standard error                        +/-           0.306625637454

  Kinetic energy FISQ                (au) =           7.128283374637
  Standard error                        +/-           0.642691671438

  Potential energy                   (au) =         -20.880181156096
  Standard error                        +/-           0.507752302411

  Ewald e-e interaction              (au) =           4.433721504378
  Standard error                        +/-           0.289072160687

  Ewald e-i interaction (local)      (au) =         -26.143078504918
  Standard error                        +/-           0.779006056770

  Ewald e-i interaction (non-local)  (au) =           0.829175844444
  Standard error                        +/-           0.238821989013

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          16.054098782177
  Standard error                        +/-           4.532470196410


 Time taken in block    : : :        0.0100

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -19.666988934114 +/- 0.140566656189      No correction
  Insufficient data                       Correlation time method
 -19.666988934114 +/- 0.111362415654      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -19.666988934114 +/-       0.111362415654
    stderr:      0.111362415654 +/-       0.034367187590
    errfac:      0.757248577961 +/-       0.233691984667
    N_corr:      0.573425408823 +/-       0.353925846139
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   1.470619E-01   1.485550E-02
            2   1.279507E-01   1.846809E-02
            4   1.617764E-01   3.373271E-02
            8   1.113624E-01   3.436719E-02  *** BEST ***
           16   1.456358E-01   7.064375E-02
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 15.820362472856 +- 1.880951131289

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


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

 ================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 4
 ================================================

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

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

 There are 24 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 43
 Total number of configurations                        : 516

 Stored VMC result suggests minimum energy of -35.7503161618563 a.u./unit cell
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                24
 No. of configurations (C)      :               516
 ---------------------------------------------------
 Configuration storage          :          7.05 KiB
 Vectors of size C              :          8.73 KiB
 Matrices of size P^2           :          29.2 KiB
 ---------------------------------------------------
 Total memory required per node :          45.0 KiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Ju  4.7399397E+00*     2.37078727E-03    -1.14186242E-03    -1.62642226E-04
     1.96375533E-05     1.52012546E-05     4.57139474E-06     1.03679117E-06
     2.87070978E-07     5.97915653E-03    -4.65672219E-04    -5.30734935E-05
     3.13489991E-05     2.19491234E-05     7.06655230E-06     1.41933772E-06
     2.84901729E-07 JX  4.1614471E+00*    -1.27832052E-02     5.65221213E-03
     2.70360494E-03     7.25332612E-04     1.85897318E-04     6.03395701E-05
    [*] : shallow parameters

            Energy (a.u./unit cell) : -19.6250051478980
             Error (a.u./unit cell) : 0.177469308712777
                    Variance (a.u.) : 16.2516034560554

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Ju  4.79895889E+00    -4.36221156E-04     1.73002457E-03    -4.78440342E-05
    -1.99159042E-04    -1.69481248E-05     1.36532403E-05     5.01886301E-06
    -4.39913206E-09     5.29767185E-03    -6.51278689E-04     3.41801702E-04
     7.20551835E-05    -4.15206579E-05    -2.02778480E-05    -1.52112891E-06
     2.85123463E-06 JX  3.95608598E+00    -3.54327488E-02     5.36048571E-02
    -1.98684735E-02    -2.61497315E-03     1.66457167E-03     3.94605281E-04

            Energy (a.u./unit cell) : -21.7717409665742
             Error (a.u./unit cell) : 0.283169804364188
                    Variance (a.u.) : 41.3755312614848

 Writing parameters to correlation.out.4.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 Ju  4.99042207E+00     2.39147327E-03    -6.70282751E-04     9.15833613E-05
    -4.56757246E-05     8.50875569E-06     2.65496332E-05     7.43236764E-06
    -3.62931862E-06     4.92610284E-03     1.18269862E-03    -8.22126449E-04
     3.03727245E-05     7.81500223E-05     3.95270652E-06    -4.38627451E-06
     1.48251819E-07 JX  3.93133172E+00    -5.96943975E-02     1.06628277E-01
    -7.65918926E-02     6.11448603E-03     9.01608526E-03    -1.88638380E-03

            Energy (a.u./unit cell) : -22.0550918293857
             Error (a.u./unit cell) : 0.274589187183468
                    Variance (a.u.) : 38.9059984065282

 Writing parameters to correlation.out.4.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 Ju  4.99042207E+00     2.39147327E-03    -6.70282751E-04     9.15833613E-05
    -4.56757246E-05     8.50875569E-06     2.65496332E-05     7.43236764E-06
    -3.62931862E-06     4.92610284E-03     1.18269862E-03    -8.22126449E-04
     3.03727245E-05     7.81500223E-05     3.95270652E-06    -4.38627451E-06
     1.48251819E-07 JX  3.93133172E+00    -5.96943975E-02     1.06628277E-01
    -7.65918926E-02     6.11448603E-03     9.01608526E-03    -1.88638380E-03

            Energy (a.u./unit cell) : -22.0550918293857
             Error (a.u./unit cell) : 0.274589187183468
                    Variance (a.u.) : 38.9059984065282

 Writing parameters to correlation.out.4.

 Criterion for convergence satisfied.


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

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


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

 Running VMC equilibration (15000 moves).
  Performing timestep optimization.
  DTVMC #1:   1.2232E-01 (optimized)
  DTVMC #2:   1.7018E-01 (optimized)
 Done. [total CPU time: 1s]

 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 #1 <level 1>        (%)  =  68.5556
 Acceptance ratio #2 <level 1>        (%)  =  67.8889
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.6944
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.7407
 Diffusion constant #1           (Bohr^2)  = 1.1883E-02
 Diffusion constant #2           (Bohr^2)  = 1.6047E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 2.1261E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -23.138220698733
  Standard error                        +/-           0.622780245345

  Kinetic energy KEI (used in Total) (au) =          13.779327247283
  Standard error                        +/-           1.034396220847

  Kinetic energy TI                  (au) =          13.247114196673
  Standard error                        +/-           0.880748481176

  Kinetic energy FISQ                (au) =          12.714901146063
  Standard error                        +/-           1.526203229476

  Potential energy                   (au) =         -29.966168947644
  Standard error                        +/-           1.627528071627

  Ewald e-e interaction              (au) =           8.060111227528
  Standard error                        +/-           0.192218477814

  Ewald e-i interaction (local)      (au) =         -40.311484217749
  Standard error                        +/-           1.150284176870

  Ewald e-i interaction (non-local)  (au) =           2.285204042578
  Standard error                        +/-           0.925854807361

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          28.219517980704
  Standard error                        +/-          18.285789624796


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  68.3611
 Acceptance ratio #2 <level 1>        (%)  =  67.4444
 Acceptance ratio #1 <levels 1-2>     (%)  =  47.9722
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.9630
 Diffusion constant #1           (Bohr^2)  = 1.3771E-02
 Diffusion constant #2           (Bohr^2)  = 1.7342E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 1.5069E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -21.232299932794
  Standard error                        +/-           0.851893294880

  Kinetic energy KEI (used in Total) (au) =          15.971683949527
  Standard error                        +/-           1.014617066962

  Kinetic energy TI                  (au) =          14.280595680156
  Standard error                        +/-           0.767007534976

  Kinetic energy FISQ                (au) =          12.589507410784
  Standard error                        +/-           0.806924954926

  Potential energy                   (au) =         -30.252604883950
  Standard error                        +/-           1.100540833482

  Ewald e-e interaction              (au) =           8.279414698145
  Standard error                        +/-           0.330310268945

  Ewald e-i interaction (local)      (au) =         -41.130638111458
  Standard error                        +/-           0.930359589125

  Ewald e-i interaction (non-local)  (au) =           2.598618529363
  Standard error                        +/-           1.021744542708

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          39.814998451782
  Standard error                        +/-          19.551899554931


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  69.5556
 Acceptance ratio #2 <level 1>        (%)  =  64.8519
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.9722
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.4074
 Diffusion constant #1           (Bohr^2)  = 1.3282E-02
 Diffusion constant #2           (Bohr^2)  = 1.7784E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = Infinity
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -21.804081521878
  Standard error                        +/-           0.296866228850

  Kinetic energy KEI (used in Total) (au) =          11.939691009188
  Standard error                        +/-           0.832679128860

  Kinetic energy TI                  (au) =          11.791529207923
  Standard error                        +/-           0.712106979413

  Kinetic energy FISQ                (au) =          11.643367406657
  Standard error                        +/-           1.278306135150

  Potential energy                   (au) =         -26.792393532695
  Standard error                        +/-           1.005511046485

  Ewald e-e interaction              (au) =           7.001761892344
  Standard error                        +/-           0.321998538629

  Ewald e-i interaction (local)      (au) =         -36.899852812710
  Standard error                        +/-           1.105631305596

  Ewald e-i interaction (non-local)  (au) =           3.105697387672
  Standard error                        +/-           0.750363046220

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           6.989284065348
  Standard error                        +/-           2.013923208762


 Time taken in block    : : :        0.0000


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

 Acceptance ratio #1 <level 1>        (%)  =  68.6667
 Acceptance ratio #2 <level 1>        (%)  =  67.5556
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.4444
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.4444
 Diffusion constant #1           (Bohr^2)  = 1.1422E-02
 Diffusion constant #2           (Bohr^2)  = 1.8810E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 2.4531E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -22.249520737362
  Standard error                        +/-           0.869273601984

  Kinetic energy KEI (used in Total) (au) =          12.806942321040
  Standard error                        +/-           1.334482080731

  Kinetic energy TI                  (au) =          12.476572998809
  Standard error                        +/-           0.452638131910

  Kinetic energy FISQ                (au) =          12.146203676578
  Standard error                        +/-           1.448037282364

  Potential energy                   (au) =         -28.105084060030
  Standard error                        +/-           1.920289063713

  Ewald e-e interaction              (au) =           7.466648571935
  Standard error                        +/-           0.168720660536

  Ewald e-i interaction (local)      (au) =         -37.788825454873
  Standard error                        +/-           0.767989935568

  Ewald e-i interaction (non-local)  (au) =           2.217092822908
  Standard error                        +/-           1.173145683173

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          24.458061589953
  Standard error                        +/-          21.781866480591


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  68.9722
 Acceptance ratio #2 <level 1>        (%)  =  65.3704
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.4167
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.7778
 Diffusion constant #1           (Bohr^2)  = 1.1406E-02
 Diffusion constant #2           (Bohr^2)  = 1.8831E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = Infinity
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -22.147062429356
  Standard error                        +/-           0.306436872840

  Kinetic energy KEI (used in Total) (au) =          13.102099035383
  Standard error                        +/-           0.793941342887

  Kinetic energy TI                  (au) =          12.254065469989
  Standard error                        +/-           0.378897223942

  Kinetic energy FISQ                (au) =          11.406031904595
  Standard error                        +/-           1.088082492586

  Potential energy                   (au) =         -28.297782466367
  Standard error                        +/-           1.047657058303

  Ewald e-e interaction              (au) =           7.290568311291
  Standard error                        +/-           0.186833312625

  Ewald e-i interaction (local)      (au) =         -37.988933610191
  Standard error                        +/-           1.459934993980

  Ewald e-i interaction (non-local)  (au) =           2.400582832533
  Standard error                        +/-           0.403495027596

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           8.709819628907
  Standard error                        +/-           2.016972071758


 Time taken in block    : : :        0.0000


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

 Acceptance ratio #1 <level 1>        (%)  =  69.7222
 Acceptance ratio #2 <level 1>        (%)  =  66.4074
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.3889
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.0000
 Diffusion constant #1           (Bohr^2)  = 1.2555E-02
 Diffusion constant #2           (Bohr^2)  = 1.7470E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 2.5601E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -21.038835948657
  Standard error                        +/-           0.326524946723

  Kinetic energy KEI (used in Total) (au) =          14.024258390395
  Standard error                        +/-           0.682394760964

  Kinetic energy TI                  (au) =          15.772000719496
  Standard error                        +/-           3.431757694048

  Kinetic energy FISQ                (au) =          17.519743048598
  Standard error                        +/-           6.648207675408

  Potential energy                   (au) =         -28.111715340681
  Standard error                        +/-           0.682208947412

  Ewald e-e interaction              (au) =           7.701556039405
  Standard error                        +/-           0.284294773617

  Ewald e-i interaction (local)      (au) =         -38.574535051786
  Standard error                        +/-           1.202900982481

  Ewald e-i interaction (non-local)  (au) =           2.761263671700
  Standard error                        +/-           0.669074215645

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          23.436255175702
  Standard error                        +/-          13.100404538188


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  68.1111
 Acceptance ratio #2 <level 1>        (%)  =  65.5185
 Acceptance ratio #1 <levels 1-2>     (%)  =  48.2222
 Acceptance ratio #2 <levels 1-2>     (%)  =  52.6667
 Diffusion constant #1           (Bohr^2)  = 1.0930E-02
 Diffusion constant #2           (Bohr^2)  = 1.6207E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = Infinity
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -21.593664601339
  Standard error                        +/-           0.267711597955

  Kinetic energy KEI (used in Total) (au) =          12.726823276830
  Standard error                        +/-           1.016378535566

  Kinetic energy TI                  (au) =          11.551060933606
  Standard error                        +/-           0.650687936674

  Kinetic energy FISQ                (au) =          10.375298590382
  Standard error                        +/-           0.635006973259

  Potential energy                   (au) =         -27.369108879797
  Standard error                        +/-           1.072393696911

  Ewald e-e interaction              (au) =           7.213169842286
  Standard error                        +/-           0.479923724828

  Ewald e-i interaction (local)      (au) =         -37.365974857197
  Standard error                        +/-           1.723076381939

  Ewald e-i interaction (non-local)  (au) =           2.783696135115
  Standard error                        +/-           0.582136921455

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           6.166355589474
  Standard error                        +/-           1.321384603300


 Time taken in block    : : :        0.0000


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

 Acceptance ratio #1 <level 1>        (%)  =  68.6944
 Acceptance ratio #2 <level 1>        (%)  =  65.1111
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.0556
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.1481
 Diffusion constant #1           (Bohr^2)  = 1.0756E-02
 Diffusion constant #2           (Bohr^2)  = 1.5780E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = Infinity
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -22.232836581803
  Standard error                        +/-           0.499976829548

  Kinetic energy KEI (used in Total) (au) =          12.559536656448
  Standard error                        +/-           0.972818914438

  Kinetic energy TI                  (au) =          13.260599908971
  Standard error                        +/-           0.684067203697

  Kinetic energy FISQ                (au) =          13.961663161494
  Standard error                        +/-           1.585296949479

  Potential energy                   (au) =         -27.840994239880
  Standard error                        +/-           1.117089919984

  Ewald e-e interaction              (au) =           7.435464302711
  Standard error                        +/-           0.214783082946

  Ewald e-i interaction (local)      (au) =         -37.708667539344
  Standard error                        +/-           0.952395976309

  Ewald e-i interaction (non-local)  (au) =           2.432208996753
  Standard error                        +/-           0.438826344108

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           8.007011240082
  Standard error                        +/-           2.041376253412


 Time taken in block    : : :        0.0000


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

 Acceptance ratio #1 <level 1>        (%)  =  69.4444
 Acceptance ratio #2 <level 1>        (%)  =  66.5185
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.2222
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.1111
 Diffusion constant #1           (Bohr^2)  = 1.1385E-02
 Diffusion constant #2           (Bohr^2)  = 2.1755E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 5.8615E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -21.911268390073
  Standard error                        +/-           0.503187609552

  Kinetic energy KEI (used in Total) (au) =          13.659771607915
  Standard error                        +/-           1.259073561895

  Kinetic energy TI                  (au) =          12.051529890347
  Standard error                        +/-           0.600132893983

  Kinetic energy FISQ                (au) =          10.443288172779
  Standard error                        +/-           1.072034096721

  Potential energy                   (au) =         -28.619660999617
  Standard error                        +/-           1.524600640964

  Ewald e-e interaction              (au) =           7.517195252305
  Standard error                        +/-           0.446688367357

  Ewald e-i interaction (local)      (au) =         -39.580664221669
  Standard error                        +/-           1.641314545057

  Ewald e-i interaction (non-local)  (au) =           3.443807969747
  Standard error                        +/-           0.745839281673

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          10.236112986513
  Standard error                        +/-           6.288076037257


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  69.0833
 Acceptance ratio #2 <level 1>        (%)  =  67.1852
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.0556
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.7037
 Diffusion constant #1           (Bohr^2)  = 1.1646E-02
 Diffusion constant #2           (Bohr^2)  = 1.8731E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 3.4565E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -21.550077846602
  Standard error                        +/-           0.261208150924

  Kinetic energy KEI (used in Total) (au) =          12.220863828647
  Standard error                        +/-           0.691155202972

  Kinetic energy TI                  (au) =          12.782863072569
  Standard error                        +/-           1.089847196426

  Kinetic energy FISQ                (au) =          13.344862316490
  Standard error                        +/-           2.626249301700

  Potential energy                   (au) =         -26.819562676878
  Standard error                        +/-           0.885125633911

  Ewald e-e interaction              (au) =           7.122324081925
  Standard error                        +/-           0.319674333872

  Ewald e-i interaction (local)      (au) =         -36.939287928096
  Standard error                        +/-           0.897724891421

  Ewald e-i interaction (non-local)  (au) =           2.997401169292
  Standard error                        +/-           0.400139419809

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          17.358110470484
  Standard error                        +/-           6.451435697396


 Time taken in block    : : :        0.0100

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -21.889786868860 +/- 0.167717965222      No correction
  Insufficient data                       Correlation time method
 -21.889786868860 +/- 0.219950868799      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -21.889786868860 +/-       0.219950868799
    stderr:      0.219950868799 +/-       0.067878311765
    errfac:      1.281138405709 +/-       0.395367895532
    N_corr:      1.641315614583 +/-       1.013041990701
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   1.716839E-01   1.734270E-02
            2   1.680539E-01   2.425649E-02
            4   1.756031E-01   3.661578E-02
            8   2.199509E-01   6.787831E-02  *** BEST ***
           16   9.142599E-02   4.434812E-02
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 17.339552717895 +- 3.582920090525

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


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

 ================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 5
 ================================================

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

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

 There are 24 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 43
 Total number of configurations                        : 516

 Stored VMC result suggests minimum energy of -39.8742089461126 a.u./unit cell
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                24
 No. of configurations (C)      :               516
 ---------------------------------------------------
 Configuration storage          :          7.05 KiB
 Vectors of size C              :          8.73 KiB
 Matrices of size P^2           :          29.2 KiB
 ---------------------------------------------------
 Total memory required per node :          45.0 KiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Ju  4.9904221E+00*     2.39147327E-03    -6.70282751E-04     9.15833613E-05
    -4.56757246E-05     8.50875569E-06     2.65496332E-05     7.43236764E-06
    -3.62931862E-06     4.92610284E-03     1.18269862E-03    -8.22126449E-04
     3.03727245E-05     7.81500223E-05     3.95270652E-06    -4.38627451E-06
     1.48251819E-07 JX  3.9313317E+00*    -5.96943975E-02     1.06628277E-01
    -7.65918926E-02     6.11448603E-03     9.01608526E-03    -1.88638380E-03
    [*] : shallow parameters

            Energy (a.u./unit cell) : -21.9516379983125
             Error (a.u./unit cell) : 0.197249297933449
                    Variance (a.u.) : 20.0761593361831

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Ju  4.93226085E+00     2.41847654E-03    -6.51154224E-04     4.32169070E-05
    -7.19182277E-05    -1.29870663E-06     2.34898156E-05     6.61017139E-06
    -3.81723482E-06     4.87245929E-03     1.24925269E-03    -7.86080559E-04
     4.15437682E-05     8.13100960E-05     4.75871484E-06    -4.20923461E-06
     1.78385727E-07 JX  3.95675842E+00    -5.99322615E-02     1.08341236E-01
    -7.63296934E-02     6.11744884E-03     8.98623346E-03    -1.91150462E-03

            Energy (a.u./unit cell) : -22.1242004378226
             Error (a.u./unit cell) : 0.230810885521666
                    Variance (a.u.) : 27.4892110756525

 Writing parameters to correlation.out.5.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 Ju  4.91621330E+00     2.43873854E-03    -7.28313847E-04    -3.75462120E-05
    -1.08197967E-04    -1.42786064E-05     1.94915648E-05     5.54903431E-06
    -4.05089374E-06     4.83883833E-03     1.24302505E-03    -7.66014292E-04
     5.11562820E-05     8.46034871E-05     5.65881579E-06    -4.02298528E-06
     1.98031820E-07 JX  3.98827460E+00    -6.01332555E-02     1.10163150E-01
    -7.61491758E-02     6.10566231E-03     8.95970438E-03    -1.93671887E-03

            Energy (a.u./unit cell) : -22.2970825971799
             Error (a.u./unit cell) : 0.271005806111062
                    Variance (a.u.) : 37.8971798240879

 Writing parameters to correlation.out.5.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 Ju  4.91680996E+00     2.44699060E-03    -7.82415331E-04    -6.88309634E-05
    -1.20162546E-04    -1.82848851E-05     1.83048976E-05     5.24672347E-06
    -4.11252967E-06     4.84295553E-03     1.22526159E-03    -7.64364219E-04
     5.32772508E-05     8.54220814E-05     5.86276952E-06    -3.99967462E-06
     1.88863595E-07 JX  3.99703987E+00    -6.01526693E-02     1.10621536E-01
    -7.61314681E-02     6.09739261E-03     8.95331781E-03    -1.94336189E-03

            Energy (a.u./unit cell) : -22.3346211737622
             Error (a.u./unit cell) : 0.278718819497021
                    Variance (a.u.) : 40.0850370563754

 Writing parameters to correlation.out.5.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 Ju  4.91721540E+00     2.44929725E-03    -7.99320614E-04    -7.77912621E-05
    -1.23479102E-04    -1.93783332E-05     1.79850673E-05     5.16675904E-06
    -4.12814454E-06     4.84579634E-03     1.21909022E-03    -7.64355433E-04
     5.37666039E-05     8.56232967E-05     5.91014596E-06    -3.99706855E-06
     1.84706723E-07 JX  3.99940997E+00    -6.01536981E-02     1.10742102E-01
    -7.61294260E-02     6.09478142E-03     8.95171064E-03    -1.94511897E-03

            Energy (a.u./unit cell) : -22.3434964398796
             Error (a.u./unit cell) : 0.280202331658338
                    Variance (a.u.) : 40.5128868800528

 Writing parameters to correlation.out.5.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 5
 Parameters:
 Ju  4.91754607E+00     2.44997017E-03    -8.18987504E-04    -8.73399690E-05
    -1.26963642E-04    -2.05295828E-05     1.76481856E-05     5.08348634E-06
    -4.14364690E-06     4.84922373E-03     1.21179161E-03    -7.64058836E-04
     5.44808117E-05     8.59064042E-05     5.97791855E-06    -3.99181032E-06
     1.79893057E-07 JX  4.00236100E+00    -6.01572870E-02     1.10891418E-01
    -7.61236759E-02     6.09400163E-03     8.95098303E-03    -1.94678673E-03

            Energy (a.u./unit cell) : -22.3543462563654
             Error (a.u./unit cell) : 0.283506624194007
                    Variance (a.u.) : 41.4740190763312

 Writing parameters to correlation.out.5.

 Criterion for convergence satisfied.


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

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


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

 Running VMC equilibration (15000 moves).
  Performing timestep optimization.
  DTVMC #1:   1.2983E-01 (optimized)
  DTVMC #2:   1.5304E-01 (optimized)
 Done. [total CPU time: 1s]

 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 #1 <level 1>        (%)  =  67.4167
 Acceptance ratio #2 <level 1>        (%)  =  68.8148
 Acceptance ratio #1 <levels 1-2>     (%)  =  47.4722
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.3704
 Diffusion constant #1           (Bohr^2)  = 1.1081E-02
 Diffusion constant #2           (Bohr^2)  = 1.5796E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 2.3571E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -22.877003059423
  Standard error                        +/-           0.402983725007

  Kinetic energy KEI (used in Total) (au) =          15.352275910877
  Standard error                        +/-           1.471654975283

  Kinetic energy TI                  (au) =          15.661105233063
  Standard error                        +/-           1.258873029193

  Kinetic energy FISQ                (au) =          15.969934555248
  Standard error                        +/-           1.384220437688

  Potential energy                   (au) =         -31.277899971928
  Standard error                        +/-           1.791342866352

  Ewald e-e interaction              (au) =           8.005936323752
  Standard error                        +/-           0.307871106203

  Ewald e-i interaction (local)      (au) =         -41.442365089730
  Standard error                        +/-           1.073974072750

  Ewald e-i interaction (non-local)  (au) =           2.158528794050
  Standard error                        +/-           1.082998931465

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          25.449722380250
  Standard error                        +/-           7.948115680819


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  69.3056
 Acceptance ratio #2 <level 1>        (%)  =  68.5926
 Acceptance ratio #1 <levels 1-2>     (%)  =  48.7500
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.3704
 Diffusion constant #1           (Bohr^2)  = 1.2910E-02
 Diffusion constant #2           (Bohr^2)  = 1.4770E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 6.4236E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -22.673672214209
  Standard error                        +/-           0.656401871809

  Kinetic energy KEI (used in Total) (au) =          15.721278485604
  Standard error                        +/-           1.111020787215

  Kinetic energy TI                  (au) =          14.072610079228
  Standard error                        +/-           0.934049891486

  Kinetic energy FISQ                (au) =          12.423941672853
  Standard error                        +/-           1.414585363219

  Potential energy                   (au) =         -31.443571701442
  Standard error                        +/-           1.471862571814

  Ewald e-e interaction              (au) =           7.910965649660
  Standard error                        +/-           0.229387927587

  Ewald e-i interaction (local)      (au) =         -40.582788376678
  Standard error                        +/-           0.915791817526

  Ewald e-i interaction (non-local)  (au) =           1.228251025576
  Standard error                        +/-           0.986340993247

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           9.342117528891
  Standard error                        +/-           3.005553034216


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  70.2222
 Acceptance ratio #2 <level 1>        (%)  =  68.2963
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.0833
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.4815
 Diffusion constant #1           (Bohr^2)  = 1.0674E-02
 Diffusion constant #2           (Bohr^2)  = 1.7511E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = Infinity
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -22.684169965240
  Standard error                        +/-           0.853465675087

  Kinetic energy KEI (used in Total) (au) =          14.843377424380
  Standard error                        +/-           0.952234588650

  Kinetic energy TI                  (au) =          16.816357228030
  Standard error                        +/-           1.931881295306

  Kinetic energy FISQ                (au) =          18.789337031681
  Standard error                        +/-           4.116800961462

  Potential energy                   (au) =         -30.576168391248
  Standard error                        +/-           0.630868697469

  Ewald e-e interaction              (au) =           7.397211317262
  Standard error                        +/-           0.116176671380

  Ewald e-i interaction (local)      (au) =         -40.336422234342
  Standard error                        +/-           0.516356533417

  Ewald e-i interaction (non-local)  (au) =           2.363042525832
  Standard error                        +/-           0.704237954682

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          28.073577208554
  Standard error                        +/-           6.670758187196


 Time taken in block    : : :        0.0000


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

 Acceptance ratio #1 <level 1>        (%)  =  68.3333
 Acceptance ratio #2 <level 1>        (%)  =  68.1111
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.3056
 Acceptance ratio #2 <levels 1-2>     (%)  =  46.4074
 Diffusion constant #1           (Bohr^2)  = 1.3962E-02
 Diffusion constant #2           (Bohr^2)  = 1.4410E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = Infinity
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -22.679131864068
  Standard error                        +/-           0.678768362457

  Kinetic energy KEI (used in Total) (au) =          14.392293449298
  Standard error                        +/-           1.102145385170

  Kinetic energy TI                  (au) =          15.299801951505
  Standard error                        +/-           0.831682345903

  Kinetic energy FISQ                (au) =          16.207310453712
  Standard error                        +/-           1.172972351232

  Potential energy                   (au) =         -30.120046314995
  Standard error                        +/-           1.069866491434

  Ewald e-e interaction              (au) =           7.716845337886
  Standard error                        +/-           0.359611458420

  Ewald e-i interaction (local)      (au) =         -40.041564806766
  Standard error                        +/-           1.471813448481

  Ewald e-i interaction (non-local)  (au) =           2.204673153886
  Standard error                        +/-           0.807458480748

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          36.608278432124
  Standard error                        +/-          17.020976737639


 Time taken in block    : : :        0.0000


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

 Acceptance ratio #1 <level 1>        (%)  =  69.0833
 Acceptance ratio #2 <level 1>        (%)  =  66.5185
 Acceptance ratio #1 <levels 1-2>     (%)  =  48.9167
 Acceptance ratio #2 <levels 1-2>     (%)  =  46.9259
 Diffusion constant #1           (Bohr^2)  = 1.2670E-02
 Diffusion constant #2           (Bohr^2)  = 1.0879E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = Infinity
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -21.822379133451
  Standard error                        +/-           1.024900533337

  Kinetic energy KEI (used in Total) (au) =          15.692657271866
  Standard error                        +/-           1.085942904793

  Kinetic energy TI                  (au) =          14.596691861034
  Standard error                        +/-           0.885468174247

  Kinetic energy FISQ                (au) =          13.500726450203
  Standard error                        +/-           0.874881756500

  Potential energy                   (au) =         -30.563657406945
  Standard error                        +/-           1.613393187109

  Ewald e-e interaction              (au) =           7.721523149924
  Standard error                        +/-           0.303037441508

  Ewald e-i interaction (local)      (au) =         -40.712735350589
  Standard error                        +/-           0.791131800662

  Ewald e-i interaction (non-local)  (au) =           2.427554793719
  Standard error                        +/-           1.455735871073

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          48.221098308664
  Standard error                        +/-          22.519246207160


 Time taken in block    : : :        0.0000


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

 Acceptance ratio #1 <level 1>        (%)  =  70.1111
 Acceptance ratio #2 <level 1>        (%)  =  67.7037
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.9444
 Acceptance ratio #2 <levels 1-2>     (%)  =  48.6667
 Diffusion constant #1           (Bohr^2)  = 1.3507E-02
 Diffusion constant #2           (Bohr^2)  = 1.5204E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 2.2630E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -22.051812244089
  Standard error                        +/-           0.518227967331

  Kinetic energy KEI (used in Total) (au) =          16.130987009681
  Standard error                        +/-           0.821033650896

  Kinetic energy TI                  (au) =          16.256830081159
  Standard error                        +/-           1.492228646665

  Kinetic energy FISQ                (au) =          16.382673152636
  Standard error                        +/-           2.342050550513

  Potential energy                   (au) =         -31.231420255398
  Standard error                        +/-           0.936947539643

  Ewald e-e interaction              (au) =           8.238721728216
  Standard error                        +/-           0.495334803149

  Ewald e-i interaction (local)      (au) =         -42.369222679006
  Standard error                        +/-           1.193330412366

  Ewald e-i interaction (non-local)  (au) =           2.899080695392
  Standard error                        +/-           0.324749110229

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          26.508097523561
  Standard error                        +/-          10.298677621602


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  68.3333
 Acceptance ratio #2 <level 1>        (%)  =  68.7407
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.4722
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.3333
 Diffusion constant #1           (Bohr^2)  = 1.4510E-02
 Diffusion constant #2           (Bohr^2)  = 1.6845E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 2.7519E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -25.002924334905
  Standard error                        +/-           0.876348032144

  Kinetic energy KEI (used in Total) (au) =          14.219932293343
  Standard error                        +/-           0.821215250812

  Kinetic energy TI                  (au) =          13.058278929367
  Standard error                        +/-           0.709857125387

  Kinetic energy FISQ                (au) =          11.896625565391
  Standard error                        +/-           0.868810607493

  Potential energy                   (au) =         -32.271477629876
  Standard error                        +/-           1.474754900702

  Ewald e-e interaction              (au) =           7.374050788453
  Standard error                        +/-           0.281524739951

  Ewald e-i interaction (local)      (au) =         -38.601750650091
  Standard error                        +/-           0.712331878618

  Ewald e-i interaction (non-local)  (au) =          -1.043777768238
  Standard error                        +/-           1.325978673496

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          21.806493084639
  Standard error                        +/-          14.552128365152


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  69.0833
 Acceptance ratio #2 <level 1>        (%)  =  68.5926
 Acceptance ratio #1 <levels 1-2>     (%)  =  52.0000
 Acceptance ratio #2 <levels 1-2>     (%)  =  48.2593
 Diffusion constant #1           (Bohr^2)  = 1.3219E-02
 Diffusion constant #2           (Bohr^2)  = 1.9711E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 6.9967E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -22.794489579822
  Standard error                        +/-           0.577930589103

  Kinetic energy KEI (used in Total) (au) =          13.210352992475
  Standard error                        +/-           0.595303191654

  Kinetic energy TI                  (au) =          12.259699121314
  Standard error                        +/-           0.560214985830

  Kinetic energy FISQ                (au) =          11.309045250152
  Standard error                        +/-           1.058163440674

  Potential energy                   (au) =         -29.053463573925
  Standard error                        +/-           1.092256968469

  Ewald e-e interaction              (au) =           7.034247448364
  Standard error                        +/-           0.246703648878

  Ewald e-i interaction (local)      (au) =         -38.041036906058
  Standard error                        +/-           0.900392644714

  Ewald e-i interaction (non-local)  (au) =           1.953325883769
  Standard error                        +/-           0.911693768653

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           8.573664683090
  Standard error                        +/-           2.034698910440


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  69.2778
 Acceptance ratio #2 <level 1>        (%)  =  67.2222
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.6111
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.2963
 Diffusion constant #1           (Bohr^2)  = 1.3675E-02
 Diffusion constant #2           (Bohr^2)  = 1.8754E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 2.6902E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -21.656952344297
  Standard error                        +/-           0.425823735473

  Kinetic energy KEI (used in Total) (au) =          14.789255224266
  Standard error                        +/-           0.739165308028

  Kinetic energy TI                  (au) =          13.361932035280
  Standard error                        +/-           0.457049112792

  Kinetic energy FISQ                (au) =          11.934608846293
  Standard error                        +/-           0.560519460214

  Potential energy                   (au) =         -29.494828570192
  Standard error                        +/-           0.935280984259

  Ewald e-e interaction              (au) =           7.851892322126
  Standard error                        +/-           0.246160248701

  Ewald e-i interaction (local)      (au) =         -40.913131924077
  Standard error                        +/-           0.558739782270

  Ewald e-i interaction (non-local)  (au) =           3.566411031760
  Standard error                        +/-           0.691863681448

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          22.306504453521
  Standard error                        +/-          12.007426787724


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  69.0278
 Acceptance ratio #2 <level 1>        (%)  =  67.7037
 Acceptance ratio #1 <levels 1-2>     (%)  =  48.0833
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.7778
 Diffusion constant #1           (Bohr^2)  = 1.0702E-02
 Diffusion constant #2           (Bohr^2)  = 1.6942E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 1.9304E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -22.894308530403
  Standard error                        +/-           0.684637673516

  Kinetic energy KEI (used in Total) (au) =          14.851538277115
  Standard error                        +/-           1.286558843112

  Kinetic energy TI                  (au) =          14.120371829840
  Standard error                        +/-           1.112430818306

  Kinetic energy FISQ                (au) =          13.389205382566
  Standard error                        +/-           1.565514611311

  Potential energy                   (au) =         -30.794467809146
  Standard error                        +/-           1.876703789928

  Ewald e-e interaction              (au) =           7.322104026602
  Standard error                        +/-           0.381447857052

  Ewald e-i interaction (local)      (au) =         -39.744390074525
  Standard error                        +/-           1.483716095794

  Ewald e-i interaction (non-local)  (au) =           1.627818238777
  Standard error                        +/-           0.751099923931

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          31.074383556421
  Standard error                        +/-          15.072720562251


 Time taken in block    : : :        0.0100

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -22.713684326991 +/- 0.221548195409      No correction
  Insufficient data                       Correlation time method
 -22.713684326991 +/- 0.190905469477      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -22.713684326991 +/-       0.190905469477
    stderr:      0.190905469477 +/-       0.039806542108
    errfac:      0.812173053997 +/-       0.169349788467
    N_corr:      0.659625069639 +/-       0.275082669786
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   2.350552E-01   2.374416E-02
            2   2.242493E-01   3.236760E-02
            4   1.909055E-01   3.980654E-02  *** BEST ***
            8   2.066904E-01   6.378603E-02
           16   8.397017E-02   4.073151E-02
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 25.796393715972 +- 3.725136695803

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


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

 ================================================
 PERFORMING ENERGY MINIMIZATION CALCULATION No. 6
 ================================================

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

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

 There are 24 optimizable parameters.
 Will optimize all of them.

 Number of nodes                                       : 12
 Number of configurations per node                     : 43
 Total number of configurations                        : 516

 Stored VMC result suggests minimum energy of -45.8435987993540 a.u./unit cell
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                24
 No. of configurations (C)      :               516
 ---------------------------------------------------
 Configuration storage          :          7.05 KiB
 Vectors of size C              :          8.73 KiB
 Matrices of size P^2           :          29.2 KiB
 ---------------------------------------------------
 Total memory required per node :          45.0 KiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 Ju  4.9175461E+00*     2.44997017E-03    -8.18987504E-04    -8.73399690E-05
    -1.26963642E-04    -2.05295828E-05     1.76481856E-05     5.08348634E-06
    -4.14364690E-06     4.84922373E-03     1.21179161E-03    -7.64058836E-04
     5.44808117E-05     8.59064042E-05     5.97791855E-06    -3.99181032E-06
     1.79893057E-07 JX  4.0023610E+00*    -6.01572870E-02     1.10891418E-01
    -7.61236759E-02     6.09400163E-03     8.95098303E-03    -1.94678673E-03
    [*] : shallow parameters

            Energy (a.u./unit cell) : -22.7040644088191
             Error (a.u./unit cell) : 0.254665300326242
                    Variance (a.u.) : 33.4648782381717

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 Ju  4.90965010E+00     2.40436163E-03    -8.45241153E-04    -7.69170383E-05
    -1.19784633E-04    -1.76075879E-05     1.86716481E-05     5.41264962E-06
    -4.04439483E-06     4.81029031E-03     1.21039402E-03    -7.57682705E-04
     5.78408719E-05     8.72695831E-05     6.47495920E-06    -3.82331438E-06
     2.33723499E-07 JX  4.00768471E+00    -6.03091625E-02     1.10887893E-01
    -7.61262855E-02     6.10721086E-03     8.96491611E-03    -1.93780002E-03

            Energy (a.u./unit cell) : -22.7857675492026
             Error (a.u./unit cell) : 0.271114715505694
                    Variance (a.u.) : 37.9276455052865

 Writing parameters to correlation.out.6.

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

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

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

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 Ju  4.90827513E+00     2.39718510E-03    -8.50469578E-04    -7.55793736E-05
    -1.18696305E-04    -1.71475762E-05     1.88359584E-05     5.46621689E-06
    -4.02806790E-06     4.80432176E-03     1.20884129E-03    -7.57161060E-04
     5.82514815E-05     8.74591543E-05     6.54898032E-06    -3.79713129E-06
     2.42332513E-07 JX  4.00846574E+00    -6.03325212E-02     1.10882220E-01
    -7.61283581E-02     6.10883214E-03     8.96702222E-03    -1.93637849E-03

            Energy (a.u./unit cell) : -22.7977230027071
             Error (a.u./unit cell) : 0.274625977162872
                    Variance (a.u.) : 38.9164245036537

 Writing parameters to correlation.out.6.

 Criterion for convergence satisfied.


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

 ====================================
 PERFORMING POST-FIT VMC CALCULATION.
 ====================================


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

 Running VMC equilibration (15000 moves).
  Performing timestep optimization.
  DTVMC #1:   1.1550E-01 (optimized)
  DTVMC #2:   1.4019E-01 (optimized)
 Done. [total CPU time: 1s]

 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 #1 <level 1>        (%)  =  71.1111
 Acceptance ratio #2 <level 1>        (%)  =  70.0000
 Acceptance ratio #1 <levels 1-2>     (%)  =  50.9722
 Acceptance ratio #2 <levels 1-2>     (%)  =  50.3704
 Diffusion constant #1           (Bohr^2)  = 7.9929E-03
 Diffusion constant #2           (Bohr^2)  = 1.0383E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 7.1631E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -23.063051548886
  Standard error                        +/-           0.513080576449

  Kinetic energy KEI (used in Total) (au) =          17.263560638676
  Standard error                        +/-           0.730380850877

  Kinetic energy TI                  (au) =          14.835950479908
  Standard error                        +/-           1.101104755692

  Kinetic energy FISQ                (au) =          12.408340321141
  Standard error                        +/-           1.982538490835

  Potential energy                   (au) =         -33.375233189190
  Standard error                        +/-           0.919302262303

  Ewald e-e interaction              (au) =           8.415721982488
  Standard error                        +/-           0.100025981480

  Ewald e-i interaction (local)      (au) =         -44.087318593121
  Standard error                        +/-           0.828541255192

  Ewald e-i interaction (non-local)  (au) =           2.296363421442
  Standard error                        +/-           0.921401030523

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           8.374429939074
  Standard error                        +/-           3.887976314124


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  72.9167
 Acceptance ratio #2 <level 1>        (%)  =  69.8148
 Acceptance ratio #1 <levels 1-2>     (%)  =  53.4722
 Acceptance ratio #2 <levels 1-2>     (%)  =  48.1481
 Diffusion constant #1           (Bohr^2)  = 1.1106E-02
 Diffusion constant #2           (Bohr^2)  = 1.0919E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = Infinity
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -24.902823266526
  Standard error                        +/-           2.266746788687

  Kinetic energy KEI (used in Total) (au) =          14.926438898971
  Standard error                        +/-           1.061875804917

  Kinetic energy TI                  (au) =          25.438949768440
  Standard error                        +/-          11.868875393498

  Kinetic energy FISQ                (au) =          35.951460637910
  Standard error                        +/-          23.332772451891

  Potential energy                   (au) =         -32.877883167125
  Standard error                        +/-           2.743066001131

  Ewald e-e interaction              (au) =           7.885011019397
  Standard error                        +/-           0.135350394584

  Ewald e-i interaction (local)      (au) =         -40.978723683656
  Standard error                        +/-           0.796286713493

  Ewald e-i interaction (non-local)  (au) =           0.215829497134
  Standard error                        +/-           2.826264108614

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =         295.540966450603
  Standard error                        +/-         264.992719184444


 Time taken in block    : : :        0.0000


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

 Acceptance ratio #1 <level 1>        (%)  =  72.5000
 Acceptance ratio #2 <level 1>        (%)  =  67.4074
 Acceptance ratio #1 <levels 1-2>     (%)  =  51.5278
 Acceptance ratio #2 <levels 1-2>     (%)  =  47.4074
 Diffusion constant #1           (Bohr^2)  = 1.1363E-02
 Diffusion constant #2           (Bohr^2)  = 1.4747E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 2.2254E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -22.490546698620
  Standard error                        +/-           0.552647392915

  Kinetic energy KEI (used in Total) (au) =          16.268173935872
  Standard error                        +/-           0.822895872880

  Kinetic energy TI                  (au) =          14.955711422508
  Standard error                        +/-           0.780906237481

  Kinetic energy FISQ                (au) =          13.643248909145
  Standard error                        +/-           1.192060586331

  Potential energy                   (au) =         -31.807341636120
  Standard error                        +/-           0.836840353204

  Ewald e-e interaction              (au) =           8.946763523307
  Standard error                        +/-           0.340607482959

  Ewald e-i interaction (local)      (au) =         -42.901506414607
  Standard error                        +/-           0.845351734287

  Ewald e-i interaction (non-local)  (au) =           2.147401255180
  Standard error                        +/-           0.748158475332

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          26.965849144476
  Standard error                        +/-          12.984910799909


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  70.2778
 Acceptance ratio #2 <level 1>        (%)  =  69.6296
 Acceptance ratio #1 <levels 1-2>     (%)  =  44.5833
 Acceptance ratio #2 <levels 1-2>     (%)  =  49.8148
 Diffusion constant #1           (Bohr^2)  = 1.4304E-02
 Diffusion constant #2           (Bohr^2)  = 1.4488E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = Infinity
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -22.748500568771
  Standard error                        +/-           0.559179809908

  Kinetic energy KEI (used in Total) (au) =          20.519141595226
  Standard error                        +/-           0.852540850587

  Kinetic energy TI                  (au) =          17.924589417616
  Standard error                        +/-           0.532399645193

  Kinetic energy FISQ                (au) =          15.330037240006
  Standard error                        +/-           1.684280932292

  Potential energy                   (au) =         -36.316263165625
  Standard error                        +/-           0.941775260900

  Ewald e-e interaction              (au) =          10.167348454875
  Standard error                        +/-           0.353653229960

  Ewald e-i interaction (local)      (au) =         -45.915302983549
  Standard error                        +/-           0.691717522205

  Ewald e-i interaction (non-local)  (au) =          -0.568308636951
  Standard error                        +/-           1.192582951075

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          14.222111542558
  Standard error                        +/-           4.977694726710


 Time taken in block    : : :        0.0000


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

 Acceptance ratio #1 <level 1>        (%)  =  70.0000
 Acceptance ratio #2 <level 1>        (%)  =  66.2963
 Acceptance ratio #1 <levels 1-2>     (%)  =  46.3889
 Acceptance ratio #2 <levels 1-2>     (%)  =  52.5926
 Diffusion constant #1           (Bohr^2)  = 8.6881E-03
 Diffusion constant #2           (Bohr^2)  = 1.4816E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 1.5568E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -23.674987461407
  Standard error                        +/-           0.585688889050

  Kinetic energy KEI (used in Total) (au) =          14.824300995616
  Standard error                        +/-           0.624666730582

  Kinetic energy TI                  (au) =          15.428929500259
  Standard error                        +/-           0.717926224317

  Kinetic energy FISQ                (au) =          16.033558004903
  Standard error                        +/-           1.907783472315

  Potential energy                   (au) =         -31.547909458651
  Standard error                        +/-           0.354943699052

  Ewald e-e interaction              (au) =           8.590390869608
  Standard error                        +/-           0.177437518259

  Ewald e-i interaction (local)      (au) =         -41.111082036149
  Standard error                        +/-           0.559613964780

  Ewald e-i interaction (non-local)  (au) =           0.972781707890
  Standard error                        +/-           0.392932525823

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          38.533389815563
  Standard error                        +/-          32.128245490159


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  67.6389
 Acceptance ratio #2 <level 1>        (%)  =  70.1852
 Acceptance ratio #1 <levels 1-2>     (%)  =  48.8889
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.1111
 Diffusion constant #1           (Bohr^2)  = 8.8122E-03
 Diffusion constant #2           (Bohr^2)  = 2.2595E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 3.8845E+02
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -21.479739613350
  Standard error                        +/-           0.616539805786

  Kinetic energy KEI (used in Total) (au) =          12.222806456415
  Standard error                        +/-           0.747257479622

  Kinetic energy TI                  (au) =          11.206225858286
  Standard error                        +/-           0.532315812376

  Kinetic energy FISQ                (au) =          10.189645260158
  Standard error                        +/-           0.396827840999

  Potential energy                   (au) =         -26.751167071393
  Standard error                        +/-           0.452953747664

  Ewald e-e interaction              (au) =           7.069955964425
  Standard error                        +/-           0.258358418886

  Ewald e-i interaction (local)      (au) =         -36.908494097942
  Standard error                        +/-           0.764573606085

  Ewald e-i interaction (non-local)  (au) =           3.087371062124
  Standard error                        +/-           0.510816244478

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          15.448777975288
  Standard error                        +/-           6.454291163803


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  67.0833
 Acceptance ratio #2 <level 1>        (%)  =  67.5926
 Acceptance ratio #1 <levels 1-2>     (%)  =  52.6389
 Acceptance ratio #2 <levels 1-2>     (%)  =  51.6667
 Diffusion constant #1           (Bohr^2)  = 1.0950E-02
 Diffusion constant #2           (Bohr^2)  = 1.3621E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = Infinity
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -22.431376624170
  Standard error                        +/-           0.464363793081

  Kinetic energy KEI (used in Total) (au) =          10.154448436608
  Standard error                        +/-           1.095825420355

  Kinetic energy TI                  (au) =          10.663484624263
  Standard error                        +/-           0.982137502453

  Kinetic energy FISQ                (au) =          11.172520811918
  Standard error                        +/-           1.276059135587

  Potential energy                   (au) =         -25.634446062407
  Standard error                        +/-           0.641227912462

  Ewald e-e interaction              (au) =           7.429944602294
  Standard error                        +/-           0.389827523401

  Ewald e-i interaction (local)      (au) =         -35.358125766887
  Standard error                        +/-           0.712793099898

  Ewald e-i interaction (non-local)  (au) =           2.293735102186
  Standard error                        +/-           0.397115084584

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =          11.969997993370
  Standard error                        +/-           7.952576595577


 Time taken in block    : : :        0.0000


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

 Acceptance ratio #1 <level 1>        (%)  =  72.2222
 Acceptance ratio #2 <level 1>        (%)  =  71.1111
 Acceptance ratio #1 <levels 1-2>     (%)  =  54.4444
 Acceptance ratio #2 <levels 1-2>     (%)  =  54.2593
 Diffusion constant #1           (Bohr^2)  = 1.3990E-02
 Diffusion constant #2           (Bohr^2)  = 1.9624E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 2.0883E+03
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -22.093915781306
  Standard error                        +/-           0.153943423610

  Kinetic energy KEI (used in Total) (au) =          10.667832295503
  Standard error                        +/-           0.674144741802

  Kinetic energy TI                  (au) =          10.851481455872
  Standard error                        +/-           0.364927904789

  Kinetic energy FISQ                (au) =          11.035130616241
  Standard error                        +/-           0.566914859025

  Potential energy                   (au) =         -25.810369078437
  Standard error                        +/-           0.710351009777

  Ewald e-e interaction              (au) =           7.339843944444
  Standard error                        +/-           0.366152519803

  Ewald e-i interaction (local)      (au) =         -36.785870352100
  Standard error                        +/-           0.926590019295

  Ewald e-i interaction (non-local)  (au) =           3.635657329219
  Standard error                        +/-           0.569314773997

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           2.872496799226
  Standard error                        +/-           0.595266040081


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  68.8889
 Acceptance ratio #2 <level 1>        (%)  =  71.4815
 Acceptance ratio #1 <levels 1-2>     (%)  =  49.0278
 Acceptance ratio #2 <levels 1-2>     (%)  =  53.3333
 Diffusion constant #1           (Bohr^2)  = 1.2050E-02
 Diffusion constant #2           (Bohr^2)  = 2.0748E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = 1.2149E+03
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -21.857557345570
  Standard error                        +/-           0.447294622578

  Kinetic energy KEI (used in Total) (au) =          11.832713158314
  Standard error                        +/-           0.839060592216

  Kinetic energy TI                  (au) =          12.512470796171
  Standard error                        +/-           0.346873683427

  Kinetic energy FISQ                (au) =          13.192228434028
  Standard error                        +/-           0.883474212553

  Potential energy                   (au) =         -26.738891505513
  Standard error                        +/-           0.909470833061

  Ewald e-e interaction              (au) =           7.362710604380
  Standard error                        +/-           0.224037475996

  Ewald e-i interaction (local)      (au) =         -37.435385092592
  Standard error                        +/-           0.952959272157

  Ewald e-i interaction (non-local)  (au) =           3.333782982699
  Standard error                        +/-           0.258636866124

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           4.939394569944
  Standard error                        +/-           1.056031473841


 Time taken in block    : : :        0.0100


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

 Acceptance ratio #1 <level 1>        (%)  =  70.0000
 Acceptance ratio #2 <level 1>        (%)  =  70.1852
 Acceptance ratio #1 <levels 1-2>     (%)  =  52.0833
 Acceptance ratio #2 <levels 1-2>     (%)  =  54.4444
 Diffusion constant #1           (Bohr^2)  = 1.0510E-02
 Diffusion constant #2           (Bohr^2)  = 1.6628E-02
 Correlation time                 (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency                  (au^-2 s^-1)  = Infinity
 No. of VMC steps per process              = 5

  Block average energies (au per simulation cell)

  Total energy                       (au) =         -24.069180325470
  Standard error                        +/-           0.242931402308

  Kinetic energy KEI (used in Total) (au) =          12.823700517576
  Standard error                        +/-           0.841047082271

  Kinetic energy TI                  (au) =          12.388345216967
  Standard error                        +/-           0.639991632112

  Kinetic energy FISQ                (au) =          11.952989916357
  Standard error                        +/-           1.110879680260

  Potential energy                   (au) =         -29.941501844674
  Standard error                        +/-           1.010664885768

  Ewald e-e interaction              (au) =           7.463399276214
  Standard error                        +/-           0.234917152114

  Ewald e-i interaction (local)      (au) =         -38.156271114933
  Standard error                        +/-           0.628075382495

  Ewald e-i interaction (non-local)  (au) =           0.751369994045
  Standard error                        +/-           0.662369327234

  Constant energy contributions      (au) =          -6.951378998372

  Var. of local energy per sim. cell (au) =           5.412851702017
  Standard error                        +/-           2.056229502103


 Time taken in block    : : :        0.0000

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -22.881167923408 +/- 0.270221791088      No correction
  Insufficient data                       Correlation time method
 -22.881167923408 +/- 0.309233314821      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:    -22.881167923408 +/-       0.309233314821
    stderr:      0.309233314821 +/-       0.095431472794
    errfac:      1.094282244125 +/-       0.337702832145
    N_corr:      1.197453629808 +/-       0.739084426015
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   2.825901E-01   2.854591E-02
            2   3.132679E-01   4.521632E-02
            4   3.634130E-01   7.577686E-02
            8   3.092333E-01   9.543147E-02  *** BEST ***
           16   3.431779E-01   1.664657E-01
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 42.428026593212 +- 28.337521365365

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


 Total CASINO CPU time  : : :       37.4400
 Total CASINO real time : : :       40.3230


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2016/04/22 16:35:03.963
