CASINO v2.13.1291 [Mike Towler] (4 June 2026)
Running on vladimir-kubuntu [linuxpc-gcc-parallel.openblas]
Binary compiled in opt mode
Job started: Сб 11 июл 2026 19:20:45 +07
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                              Quantum Monte Carlo
                 CASINO v2.13.1291 [Mike Towler] (4 June 2026)

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

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

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

                      Current contact: mdt26 at cantab.net

 ------------------------------------------------------------------------------
 Started 2026/07/11 19:20:45.756

 Running in parallel using 4 MPI processes.

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

 VMC/optimization input parameters
 =================================
 NEWRUN (start new run)                   :  T
 VMC_METHOD (choice of VMC algorithm)     :  1
 DTVMC (VMC time step)                    :  1.0000E-01
 OPT_DTVMC (VMC time-step optimization)   :  1
 VMC_NSTEP (num VMC steps)                :  1000000
 VMC_NCONFIG_WRITE (num configs to write) :  1000000
 VMC_NBLOCK (num VMC blocks)              :  1
 VMC_EQUIL_NSTEP (num equil steps)        :  5000
 VMC_DECORR_PERIOD (length of inner loop) :  10
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 MAKEMOVIE                                :  F
 FORCES                                   :  F
 OPT_CYCLES (num optimization cycles)     :  4
 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
 OPT_MAXEVAL (max num evaluations)        :  200
 VM_SMOOTH_LIMITS (smooth limiting)       :  T
 VM_REWEIGHT (reweighting)                :  F
 VM_FILTER (filter outlying configs)      :  F
 VM_USE_E_GUESS (use guess energy)        :  F
 EMIN_XI_VALUE (xi parameter)             :  1.0

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

 Number of diffusion types : 1

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

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

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

 Initialize random number generator
 ==================================
 Generator                                 :  RANLUX
 RANLUX luxury level                       :  3
 p value                                   :  223
 Value of random seed on MPI process 0     :  1443425707

 Initialized with seed derived from timer.

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

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

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

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

 Title: TITLE

 Generating code                           :  molden2qmc version: 4.0.4
 Method                                    :
 DFT functional                            :
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  Yes

 Total number of electrons                 :  4

 Basis set information

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

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 Be    0.000    0.000    0.000
                             1-   1  s
                                         1.463E+04     8.762E-02
                                         2.191E+03     1.635E-01
                                         4.982E+02     2.820E-01
                                         1.409E+02     4.529E-01
                                         4.586E+01     6.672E-01
                                         1.647E+01     8.528E-01
                                         6.319E+00     8.637E-01
                                         2.535E+00     5.825E-01
                                         1.035E+00     1.634E-01
                             2-   2  s
                                         1.463E+04    -5.329E-02
                                         2.191E+03    -9.810E-02
                                         4.982E+02    -1.687E-01
                                         1.409E+02    -2.753E-01
                                         4.586E+01    -4.075E-01
                                         1.647E+01    -5.511E-01
                                         6.319E+00    -5.988E-01
                                         2.535E+00    -5.550E-01
                                         1.035E+00    -2.931E-01
                             3-   3  s
                                         2.528E-01     2.541E-01
                             4-   4  s
                                         1.052E-01     1.317E-01
                             5-   5  s
                                         4.261E-02     6.684E-02
                             6-   8  p
                                         1.403E+01     1.294E+00
                                         3.168E+00     1.259E+00
                                         9.024E-01     1.061E+00
                             9-  11  p
                                         3.036E-01     3.212E-01
                            12-  14  p
                                         1.130E-01     9.339E-02
                            15-  17  p
                                         4.286E-02     2.780E-02
                            18-  22  d
                                         1.129E+00     2.035E+00
                            23-  27  d
                                         4.569E-01     4.179E-01
                            28-  32  d
                                         1.850E-01     8.589E-02
                            33-  39  f
                                         4.768E-01     2.781E-01
                            40-  46  f
                                         2.521E-01     6.630E-02
                            47-  55  g
                                         4.131E-01     9.786E-02
 ------------------------------------------------------------------
 Single determinant :

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

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

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

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1   4   1         0.00000000     0.00000000     0.00000000


 Neighbour analysis of single atom not required.

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

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

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

 Geminal setup
 =============
 Using a pool of 55 orbitals.
 Percentage of non-zero geminal matrix elements: 0%
 The geminal matrices will be represented by sparse matrices.

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

 Title: Be atom

 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) :  8.000000000000000E+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 Chi term
   Expansion order (N_chi)          :  8
   Spin dependence                  :  0
   Cutoff             (optimizable) :  7.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  8
   (In addition to the cutoff length.)

 F term:
  Number of sets                    :  1
  SET 1:
   Number of atoms in set           :  1
   The atoms are:
    1
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  3
   Expansion order (N_f_ee)         :  3
   Spin dependence                  :  1
   Cutoff             (optimizable) :  7.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  52
   (In addition to the cutoff length.)

 Finished reading Jastrow factor from correlation.data.

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

 Finished Jastrow setup.

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


 Setup complete.

 Time taken in setup    : : :        0.0300 s

 Writing parameters to correlation.out.0.

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


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

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  2.1372E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio         (%)  =  49.6541
 Diffusion constant  (Bohr^2)  = 6.6044E-02
 Correlation time     (steps)  = 1.4316E+00 +- 6.0757E-03
 Efficiency      (au^-2 s^-1)  = 4.5225E+03
 No. of VMC steps per process  = 250000

  Block average energies (au)

  Total energy                       (au) =         -14.619670587789
  Standard error                        +/-           0.001666102198

  Kinetic energy KEI (used in Total) (au) =          14.573587940981
  Standard error                        +/-           0.020235187360

  Kinetic energy TI                  (au) =          14.589915078722
  Standard error                        +/-           0.010867953813

  Kinetic energy FISQ                (au) =          14.606242216463
  Standard error                        +/-           0.007075297719

  Potential energy                   (au) =         -29.193258528770
  Standard error                        +/-           0.020295671338

  e-e interaction                    (au) =           4.461207589977
  Standard error                        +/-           0.002090741047

  e-n interaction                    (au) =         -33.654466118747
  Standard error                        +/-           0.020959742911

  Variance of local energy           (au) =           2.778533489032
  Standard error                        +/-           0.082938963890

  Maximum distance from origin       (au) =          12.236744378000


 Time taken in block    : : :       55.5900 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.619670587789 +/- 0.001666102198      No correction
 -14.619670587789 +/- 0.001993456777      Correlation time method
 -14.619670587789 +/- 0.001979636261      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 2.778533489032

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


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

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

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

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 4
 Number of configurations per process                  : 250000
 Total number of configurations                        : 1000000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             76
 Number of configurations       :         250000
 -----------------------------------------------
 Electron positions             :       22.8 MiB
 Other energy buffers           :       1.90 MiB
 Local energies                 :        587 MiB
 NL2SOL work array (real)       :        602 MiB
 NL2SOL work array (int)        :          544 B
 -----------------------------------------------
 Total memory required          :       1.18 GiB
 -----------------------------------------------

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

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

 Current parameters:
 Ju  0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
 JX  0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
 Jf  0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00

    Unreweighted variance of energy (a.u.)  :   8.193154E-01
           Unreweighted mean energy (a.u.)  :  -1.476001E+01

 Computing derivatives.
 Done. [total CPU time: 24s]

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

 Current parameters:
 Ju  1.36778437E-05     1.26686987E-04    -9.49254895E-05     5.60338654E-05
    -1.87966366E-05     4.29411595E-06    -5.60898361E-07     2.96167430E-08
     9.87628456E-04     4.03539424E-04    -5.61239147E-04     4.37636922E-04
    -1.86804062E-04     4.32010178E-05    -5.05625927E-06     2.36031907E-07
 JX -9.66990558E-03     1.12621130E-04    -5.11353337E-04    -7.76142836E-04
     5.52879846E-04    -1.59171556E-04     2.24114042E-05    -1.26286571E-06
 Jf -2.97900939E-06    -2.87621522E-06    -8.19084317E-08     3.71134363E-06
    -1.08141287E-06     3.41552628E-07     1.19300637E-06    -1.26513263E-06
    -6.12831555E-07     3.70212754E-08     8.15190616E-07     4.14203275E-07
    -1.16297236E-06    -4.19433890E-08     8.62597291E-07     1.95769957E-08
    -3.84029028E-08     5.55849476E-07    -4.10115890E-07    -3.26673841E-08
     3.95762922E-07     7.09892581E-08    -1.96317506E-09    -1.25281456E-07
     3.60725853E-09     4.65019068E-09    -1.05319685E-06    -7.80625639E-06
     3.68629195E-06     5.29231663E-06    -1.80696831E-06     3.05259706E-07
     8.58181002E-06     2.35741044E-06    -2.75816076E-06     4.61341564E-07
     2.13100325E-06    -1.84708279E-06    -7.41137074E-07     3.65001605E-07
    -5.71375292E-07     1.13584959E-07    -3.60385243E-08     2.61828160E-06
    -2.19047865E-06     3.35454281E-07     2.25611494E-06    -3.99154199E-07
     2.90254943E-10     1.23237747E-07    -1.54814145E-08     4.34078083E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   8.193154E-01 ->   3.853947E-01
           Unreweighted mean energy (a.u.)  :  -1.476001E+01 ->  -1.482105E+01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 25s]

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

 Current parameters:
 Ju  1.46232057E-05     1.23406762E-04    -8.94589214E-05     5.32629239E-05
    -1.69539825E-05     3.66876415E-06    -4.70151061E-07     2.51488084E-08
     1.03557019E-03     3.92577549E-04    -5.49448883E-04     4.29058478E-04
    -1.84074598E-04     4.27211185E-05    -5.01511570E-06     2.34933365E-07
 JX -1.47992608E-02     1.18342140E-04    -7.11497252E-04    -6.52336288E-04
     4.46117767E-04    -1.25174015E-04     1.75464376E-05    -9.84292857E-07
 Jf -5.77807184E-06    -3.62272704E-06    -2.03090067E-07     3.76437974E-06
    -1.18869262E-06     3.19746085E-07     1.15580402E-06    -1.49257070E-06
    -5.63815798E-07    -3.75909017E-08     9.23151450E-07     5.18769622E-07
    -1.29689006E-06    -5.45701891E-08     1.01749638E-06     1.34699077E-08
    -3.98744977E-08     5.74145817E-07    -4.29739113E-07    -4.31889420E-08
     4.32766749E-07     7.80835978E-08    -1.41793158E-09    -1.47661017E-07
     5.60386343E-09     4.74863141E-09    -1.13482739E-06    -7.76036678E-06
     3.69128765E-06     5.30814849E-06    -1.80442017E-06     2.98872251E-07
     8.49404664E-06     2.26160952E-06    -2.78140274E-06     4.39317394E-07
     2.12232473E-06    -1.80424897E-06    -7.69037182E-07     3.55570722E-07
    -4.97247076E-07     1.04179571E-07    -3.30415812E-08     2.59805314E-06
    -2.18404417E-06     3.41136029E-07     2.25091416E-06    -3.94495000E-07
     5.73843904E-10     1.16013460E-07    -1.44742317E-08     4.01722275E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   3.853947E-01 ->   2.955460E-01
           Unreweighted mean energy (a.u.)  :  -1.482105E+01 ->  -1.486603E+01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 23s]

 Optimization monitor :
 ----------------------
 Function evaluations : 4
 NL2SOL iteration     : 3

 Current parameters:
 Ju -9.74588030E-07     1.42539699E-04    -9.54871439E-05     6.26530676E-05
    -2.15049463E-05     4.80672836E-06    -6.26781053E-07     3.42814823E-08
     1.02081928E-03     3.92912072E-04    -5.47301693E-04     4.29358579E-04
    -1.84814808E-04     4.30072809E-05    -5.05961816E-06     2.37525577E-07
 JX -1.35919108E-02     1.41108480E-04    -7.02038647E-04    -5.88426442E-04
     4.36599987E-04    -1.32112077E-04     1.98757133E-05    -1.17402869E-06
 Jf -5.23762772E-06    -3.90558750E-06    -2.79233926E-07     4.79924004E-06
    -1.50491637E-06     4.77885781E-07     1.66385185E-06    -1.51473950E-06
    -4.28042424E-07     1.84645192E-08     9.32282337E-07     4.48216741E-07
    -1.24212559E-06    -5.84106889E-08     1.04394106E-06     2.74843138E-08
    -5.44381358E-08     5.88757125E-07    -4.67025115E-07    -3.09279793E-08
     4.52174403E-07     6.90252416E-08    -7.58403944E-10    -1.55285644E-07
     4.88833097E-09     6.53381711E-09    -1.20315089E-06    -7.77290291E-06
     3.65756820E-06     5.27271164E-06    -1.75553529E-06     2.79547917E-07
     8.47342795E-06     2.21125839E-06    -2.77791037E-06     4.41538056E-07
     2.11570693E-06    -1.72749144E-06    -7.74407772E-07     3.47974163E-07
    -5.00717740E-07     1.05590352E-07    -3.23820705E-08     2.61744797E-06
    -2.19908321E-06     3.46302814E-07     2.22267897E-06    -3.84239042E-07
     3.01076431E-10     1.14565543E-07    -1.47263838E-08     4.04481750E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   2.955460E-01 ->   1.588986E-01
           Unreweighted mean energy (a.u.)  :  -1.486603E+01 ->  -1.477098E+01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 23s]

 Optimization monitor :
 ----------------------
 Function evaluations : 5
 NL2SOL iteration     : 4

 Current parameters:
 Ju  1.85135826E-06     1.36087313E-04    -1.00134845E-04     6.32657175E-05
    -2.17919729E-05     4.81746668E-06    -6.06399008E-07     3.17027169E-08
     9.88923519E-04     3.90649191E-04    -5.45971551E-04     4.29042551E-04
    -1.84840566E-04     4.30045550E-05    -5.05400448E-06     2.36725948E-07
 JX -1.33113479E-02     1.62810522E-04    -6.78839482E-04    -6.01169981E-04
     4.51392095E-04    -1.35449034E-04     1.99690492E-05    -1.16064442E-06
 Jf -4.86027742E-06    -3.70416702E-06    -3.36815713E-07     4.41629662E-06
    -1.40798757E-06     4.53845350E-07     1.49672444E-06    -1.44781551E-06
    -5.56612244E-07     4.17894398E-08     9.09991689E-07     4.10191389E-07
    -1.26412828E-06    -5.55898530E-08     1.01771182E-06     2.70505640E-08
    -5.29853348E-08     5.86966731E-07    -4.64243710E-07    -2.91015732E-08
     4.58766991E-07     7.36829988E-08    -1.16164507E-09    -1.51940051E-07
     4.34391296E-09     6.61294549E-09    -1.27643439E-06    -7.77764962E-06
     3.63619427E-06     5.21383452E-06    -1.74591357E-06     2.80728378E-07
     8.45276000E-06     2.22230240E-06    -2.77427321E-06     4.39157897E-07
     2.11907777E-06    -1.71137850E-06    -7.69660957E-07     3.49004068E-07
    -5.11548692E-07     1.06878092E-07    -3.28869593E-08     2.62610337E-06
    -2.20320927E-06     3.45607647E-07     2.21858209E-06    -3.84262035E-07
     2.65036563E-10     1.15089253E-07    -1.48260913E-08     4.09096168E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.588986E-01 ->   9.395395E-02
           Unreweighted mean energy (a.u.)  :  -1.477098E+01 ->  -1.471626E+01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 23s]

 Optimization monitor :
 ----------------------
 Function evaluations : 6
 NL2SOL iteration     : 5

 Current parameters:
 Ju  1.04170134E-05     1.34069150E-04    -1.01928538E-04     6.35235022E-05
    -2.18705184E-05     4.81358800E-06    -5.99916555E-07     3.09828811E-08
     9.88579785E-04     3.90031564E-04    -5.45288918E-04     4.28876743E-04
    -1.84870432E-04     4.30021840E-05    -5.05084767E-06     2.36358380E-07
 JX -1.32867558E-02     1.80623290E-04    -6.60434871E-04    -6.26656824E-04
     4.63714959E-04    -1.36390812E-04     1.96211251E-05    -1.12262449E-06
 Jf -4.64834760E-06    -3.60534784E-06    -3.80213021E-07     4.28846072E-06
    -1.36993811E-06     4.41022454E-07     1.40708470E-06    -1.42265866E-06
    -6.08954539E-07     5.34313157E-08     9.01982592E-07     4.05433583E-07
    -1.27237730E-06    -5.49071589E-08     1.00555984E-06     2.80946258E-08
    -5.21293034E-08     5.84869420E-07    -4.62710500E-07    -2.86992659E-08
     4.61510815E-07     7.50214002E-08    -1.22490069E-09    -1.51033936E-07
     4.07738493E-09     6.60545823E-09    -1.30897625E-06    -7.78053426E-06
     3.62836185E-06     5.20912647E-06    -1.75671252E-06     2.86662514E-07
     8.45031042E-06     2.22918481E-06    -2.77533697E-06     4.37237178E-07
     2.11991862E-06    -1.71224611E-06    -7.65240703E-07     3.48941224E-07
    -5.12861168E-07     1.07453102E-07    -3.33534129E-08     2.62798215E-06
    -2.20371009E-06     3.45637316E-07     2.21876559E-06    -3.84816698E-07
     3.29944021E-10     1.14518847E-07    -1.47717188E-08     4.10429955E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   9.395395E-02 ->   6.495259E-02
           Unreweighted mean energy (a.u.)  :  -1.471626E+01 ->  -1.469200E+01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 23s]

 Optimization monitor :
 ----------------------
 Function evaluations : 7
 NL2SOL iteration     : 6

 Current parameters:
 Ju  2.02577620E-05     1.32888939E-04    -1.02635016E-04     6.36160390E-05
    -2.19003357E-05     4.81260218E-06    -5.96846403E-07     3.05834335E-08
     9.89556683E-04     3.89713363E-04    -5.45109232E-04     4.28862244E-04
    -1.84890417E-04     4.30001455E-05    -5.04904586E-06     2.36155161E-07
 JX -1.32604033E-02     1.95538617E-04    -6.46438414E-04    -6.43545930E-04
     4.70919362E-04    -1.36804867E-04     1.93944246E-05    -1.09820901E-06
 Jf -4.54025420E-06    -3.55941959E-06    -4.14415958E-07     4.23671881E-06
    -1.35195673E-06     4.34737398E-07     1.37061292E-06    -1.41100768E-06
    -6.31203095E-07     5.77457378E-08     8.96564212E-07     4.03474060E-07
    -1.27511984E-06    -5.44846516E-08     9.98814412E-07     2.89035971E-08
    -5.17341201E-08     5.84397477E-07    -4.61919484E-07    -2.82260882E-08
     4.62879127E-07     7.56092923E-08    -1.27766892E-09    -1.50633574E-07
     3.92429060E-09     6.60374462E-09    -1.32078828E-06    -7.78520864E-06
     3.62699952E-06     5.21676989E-06    -1.76433921E-06     2.89958228E-07
     8.45320575E-06     2.23269332E-06    -2.77659992E-06     4.37416129E-07
     2.11909097E-06    -1.71547688E-06    -7.63241095E-07     3.48969511E-07
    -5.13373717E-07     1.07897109E-07    -3.36443227E-08     2.62818253E-06
    -2.20339675E-06     3.45714121E-07     2.21947747E-06    -3.85130239E-07
     3.53928738E-10     1.14124351E-07    -1.47471469E-08     4.11787416E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   6.495259E-02 ->   5.136694E-02
           Unreweighted mean energy (a.u.)  :  -1.469200E+01 ->  -1.468122E+01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 24s]

 Optimization monitor :
 ----------------------
 Function evaluations : 8
 NL2SOL iteration     : 7

 Current parameters:
 Ju  3.05023700E-05     1.31441783E-04    -1.03249314E-04     6.37150416E-05
    -2.19003977E-05     4.81242816E-06    -5.95172077E-07     3.02778227E-08
     9.85167230E-04     3.89552180E-04    -5.45273917E-04     4.28955117E-04
    -1.84913284E-04     4.29976697E-05    -5.04715189E-06     2.35939745E-07
 JX -1.31712415E-02     2.10403007E-04    -6.38387824E-04    -6.57475326E-04
     4.76816699E-04    -1.37327103E-04     1.92735646E-05    -1.08193407E-06
 Jf -4.46209437E-06    -3.50700373E-06    -4.44768563E-07     4.19333104E-06
    -1.33443926E-06     4.27794921E-07     1.33992241E-06    -1.40579356E-06
    -6.44617241E-07     5.19823692E-08     8.91799854E-07     4.09148965E-07
    -1.27680922E-06    -5.37082196E-08     9.91855278E-07     2.92130863E-08
    -5.13911962E-08     5.85832404E-07    -4.59863764E-07    -2.79378549E-08
     4.61077277E-07     7.61850896E-08    -1.39108770E-09    -1.49561329E-07
     3.79853308E-09     6.56923043E-09    -1.32325245E-06    -7.79026924E-06
     3.62948839E-06     5.23108404E-06    -1.77092298E-06     2.92211972E-07
     8.45801002E-06     2.23628649E-06    -2.77593832E-06     4.40709834E-07
     2.11677572E-06    -1.72091505E-06    -7.62157549E-07     3.49278432E-07
    -5.14261415E-07     1.08518082E-07    -3.39333072E-08     2.62665506E-06
    -2.20229798E-06     3.45603194E-07     2.22050498E-06    -3.85408132E-07
     3.53280179E-10     1.13787270E-07    -1.47456995E-08     4.13788575E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   5.136694E-02 ->   4.729837E-02
           Unreweighted mean energy (a.u.)  :  -1.468122E+01 ->  -1.467776E+01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 24s]

 Optimization monitor :
 ----------------------
 Function evaluations : 9
 NL2SOL iteration     : 8

 Current parameters:
 Ju  4.03728896E-05     1.30453052E-04    -1.03550471E-04     6.37589790E-05
    -2.18850366E-05     4.81248581E-06    -5.95006262E-07     3.01729177E-08
     9.82342276E-04     3.89708992E-04    -5.45538918E-04     4.29045468E-04
    -1.84924821E-04     4.29958977E-05    -5.04612062E-06     2.35823829E-07
 JX -1.31004600E-02     2.24140935E-04    -6.30345520E-04    -6.64867061E-04
     4.80065139E-04    -1.37764938E-04     1.92589202E-05    -1.07746819E-06
 Jf -4.41317203E-06    -3.47917259E-06    -4.71013725E-07     4.16866850E-06
    -1.32334756E-06     4.24084831E-07     1.32220186E-06    -1.40249111E-06
    -6.52863246E-07     4.80704136E-08     8.87491722E-07     4.13470195E-07
    -1.27691805E-06    -5.30893594E-08     9.87182762E-07     2.92761351E-08
    -5.10869617E-08     5.87505142E-07    -4.58290115E-07    -2.77290499E-08
     4.59155668E-07     7.65312824E-08    -1.47950323E-09    -1.48744418E-07
     3.71737491E-09     6.54163578E-09    -1.32441881E-06    -7.79494200E-06
     3.63267875E-06     5.24027862E-06    -1.77551045E-06     2.93631568E-07
     8.46052598E-06     2.23929575E-06    -2.77464145E-06     4.43950272E-07
     2.11485782E-06    -1.72601080E-06    -7.61622660E-07     3.49592554E-07
    -5.15043264E-07     1.08923404E-07    -3.41090891E-08     2.62444781E-06
    -2.20116280E-06     3.45472123E-07     2.22135002E-06    -3.85604688E-07
     3.44120492E-10     1.13673486E-07    -1.47614428E-08     4.15412615E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   4.729837E-02 ->   4.317028E-02
           Unreweighted mean energy (a.u.)  :  -1.467776E+01 ->  -1.467473E+01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 25s]

 Optimization monitor :
 ----------------------
 Function evaluations : 10
 NL2SOL iteration     : 9

 Current parameters:
 Ju  4.95094174E-05     1.29820489E-04    -1.03674634E-04     6.37557402E-05
    -2.18704114E-05     4.81301651E-06    -5.95187620E-07     3.01353619E-08
     9.80483803E-04     3.89857443E-04    -5.45755890E-04     4.29108201E-04
    -1.84932731E-04     4.29950108E-05    -5.04545374E-06     2.35741183E-07
 JX -1.30529403E-02     2.36376909E-04    -6.24585441E-04    -6.69202550E-04
     4.82211598E-04    -1.38130045E-04     1.92693693E-05    -1.07624418E-06
 Jf -4.37960629E-06    -3.46137939E-06    -4.93399929E-07     4.15077565E-06
    -1.31601145E-06     4.21994775E-07     1.30980777E-06    -1.39946309E-06
    -6.58554151E-07     4.67614965E-08     8.84004133E-07     4.15997041E-07
    -1.27658085E-06    -5.26421493E-08     9.83951729E-07     2.92926608E-08
    -5.08937895E-08     5.88509883E-07    -4.57231731E-07    -2.75983021E-08
     4.57690308E-07     7.67505840E-08    -1.53740993E-09    -1.48174802E-07
     3.66019278E-09     6.52861261E-09    -1.32596384E-06    -7.79825517E-06
     3.63484218E-06     5.24430551E-06    -1.77842433E-06     2.94742798E-07
     8.46132934E-06     2.24185853E-06    -2.77356171E-06     4.46268668E-07
     2.11357999E-06    -1.72999636E-06    -7.61281009E-07     3.49862944E-07
    -5.15817266E-07     1.09207385E-07    -3.42388282E-08     2.62256557E-06
    -2.20019654E-06     3.45297929E-07     2.22195722E-06    -3.85753049E-07
     3.36065542E-10     1.13630961E-07    -1.47759793E-08     4.16670702E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   4.317028E-02 ->   3.956367E-02
           Unreweighted mean energy (a.u.)  :  -1.467473E+01 ->  -1.467222E+01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 24s]

 Optimization monitor :
 ----------------------
 Function evaluations : 11
 NL2SOL iteration     : 10

 Current parameters:
 Ju  5.77901059E-05     1.29391219E-04    -1.03711264E-04     6.37296760E-05
    -2.18575671E-05     4.81381070E-06    -5.95455072E-07     3.01214949E-08
     9.78950845E-04     3.89958753E-04    -5.45919868E-04     4.29155960E-04
    -1.84939390E-04     4.29945707E-05    -5.04496396E-06     2.35676377E-07
 JX -1.30187782E-02     2.47200992E-04    -6.20625998E-04    -6.72349239E-04
     4.83864527E-04    -1.38439065E-04     1.92843258E-05    -1.07584262E-06
 Jf -4.35522649E-06    -3.44765987E-06    -5.12493791E-07     4.13642118E-06
    -1.31061637E-06     4.20496860E-07     1.29951794E-06    -1.39681335E-06
    -6.62521882E-07     4.64531503E-08     8.81205875E-07     4.17917674E-07
    -1.27614389E-06    -5.22976507E-08     9.81474134E-07     2.93044404E-08
    -5.07644329E-08     5.89012955E-07    -4.56428654E-07    -2.75158335E-08
     4.56499389E-07     7.69013451E-08    -1.57819571E-09    -1.47744372E-07
     3.61747379E-09     6.52115598E-09    -1.32743909E-06    -7.80041126E-06
     3.63631041E-06     5.24621382E-06    -1.78052713E-06     2.95644286E-07
     8.46147767E-06     2.24408118E-06    -2.77268143E-06     4.47971150E-07
     2.11265684E-06    -1.73316506E-06    -7.60976119E-07     3.50096693E-07
    -5.16530845E-07     1.09434373E-07    -3.43465452E-08     2.62107704E-06
    -2.19938521E-06     3.45116995E-07     2.22242037E-06    -3.85878983E-07
     3.29460590E-10     1.13607708E-07    -1.47876084E-08     4.17695448E-09

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   3.956367E-02 ->   3.687858E-02
           Unreweighted mean energy (a.u.)  :  -1.467222E+01 ->  -1.467040E+01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 23s]

 NL2SOL return code : 10
 Exceeded OPT_MAXITER iterations.

 Optimization halted: minimum not reached within target accuracy.

 Iterations           : 10
 Function evaluations : 22
 Variance reduced to  : 0.36878577E-01

 Writing parameters to correlation.out.1.


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

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


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  1.9291E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  51.0145
 Acceptance ratio <levels 1-2>     (%)  =  49.7786
 Diffusion constant           (Bohr^2)  = 5.9684E-02
 Correlation time              (steps)  = 1.6678E+00 +- 7.8225E-03
 Efficiency               (au^-2 s^-1)  = 2.9477E+05
 No. of VMC steps per MPI process       = 250000

  Block average energies (au)

  Total energy                       (au) =         -14.661412461251
  Standard error                        +/-           0.000181478711

  Kinetic energy KEI (used in Total) (au) =          14.571049857927
  Standard error                        +/-           0.021877253873

  Kinetic energy TI                  (au) =          14.531761898281
  Standard error                        +/-           0.011311021467

  Kinetic energy FISQ                (au) =          14.492473938634
  Standard error                        +/-           0.005874620271

  Potential energy                   (au) =         -29.232462319178
  Standard error                        +/-           0.021880966668

  e-e interaction                    (au) =           4.299908174116
  Standard error                        +/-           0.001992753113

  e-n interaction                    (au) =         -33.532370493294
  Standard error                        +/-           0.022449151209

  Variance of local energy           (au) =           0.032882704648
  Standard error                        +/-           0.000155833501

  Maximum distance from origin       (au) =          12.149561081218


 Time taken in block    : : :       61.8600 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.661412461251 +/- 0.000181478711      No correction
 -14.661412461251 +/- 0.000234365410      Correlation time method
 -14.661412461251 +/- 0.000229577697      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.032882704648

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


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

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

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

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

 There are 80 optimizable parameters.
 Will optimize all of them.

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 4
 Number of configurations per MPI process              : 250000
 Total number of configurations                        : 1000000

 Stored VMC result suggests minimum energy of -15.386755971529684 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                80
 No. of configurations (C)      :           1000000
 ---------------------------------------------------
 Configuration storage          :          22.8 MiB
 Vectors of size C              :          19.0 MiB
 Matrices of size P^2           :           307 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          42.2 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 GP -1.89700000E-01 Ju  8.0000000E+00*     5.77901059E-05     1.29391219E-04
    -1.03711264E-04     6.37296760E-05    -2.18575671E-05     4.81381070E-06
    -5.95455072E-07     3.01214949E-08     9.78950845E-04     3.89958753E-04
    -5.45919868E-04     4.29155960E-04    -1.84939390E-04     4.29945707E-05
    -5.04496396E-06     2.35676377E-07 JX  7.0000000E+00*    -1.30187782E-02
     2.47200992E-04    -6.20625998E-04    -6.72349239E-04     4.83864527E-04
    -1.38439065E-04     1.92843258E-05    -1.07584262E-06 Jf  7.0000000E+00*
    -4.35522649E-06    -3.44765987E-06    -5.12493791E-07     4.13642118E-06
    -1.31061637E-06     4.20496860E-07     1.29951794E-06    -1.39681335E-06
    -6.62521882E-07     4.64531503E-08     8.81205875E-07     4.17917674E-07
    -1.27614389E-06    -5.22976507E-08     9.81474134E-07     2.93044404E-08
    -5.07644329E-08     5.89012955E-07    -4.56428654E-07    -2.75158335E-08
     4.56499389E-07     7.69013451E-08    -1.57819571E-09    -1.47744372E-07
     3.61747379E-09     6.52115598E-09    -1.32743909E-06    -7.80041126E-06
     3.63631041E-06     5.24621382E-06    -1.78052713E-06     2.95644286E-07
     8.46147767E-06     2.24408118E-06    -2.77268143E-06     4.47971150E-07
     2.11265684E-06    -1.73316506E-06    -7.60976119E-07     3.50096693E-07
    -5.16530845E-07     1.09434373E-07    -3.43465452E-08     2.62107704E-06
    -2.19938521E-06     3.45116995E-07     2.22242037E-06    -3.85878983E-07
     3.29460590E-10     1.13607708E-07    -1.47876084E-08     4.17695448E-09
    [*] : shallow parameters

                      Energy (a.u.) : -14.661412461250961
                       Error (a.u.) : 1.8133587756968082E-004
                    Variance (a.u.) : 3.2882700493966271E-002

 Computing derivatives.
 Done. [total CPU time: 41s]

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

 Optimizing manipulation constant.
  [CPU time: 1m9s elapsed, 57s remaining]
  Succeeded.
 Done. [total CPU time: 2m6s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 GP -1.82983510E-01 Ju  7.71044357E+00     1.04559084E-04     1.34137624E-04
    -1.01585663E-04     6.35614589E-05    -2.18792370E-05     4.82181629E-06
    -5.94601305E-07     2.91613146E-08     1.03800709E-03     3.88920421E-04
    -5.48493705E-04     4.28243592E-04    -1.84859850E-04     4.30290269E-05
    -5.04307040E-06     2.34219473E-07 JX  6.93118637E+00    -1.29700049E-02
     2.92485024E-04    -6.13509696E-04    -6.68255278E-04     4.84981167E-04
    -1.38180335E-04     1.93014115E-05    -1.09086399E-06 Jf  6.97604804E+00
    -4.35035309E-06    -3.53411964E-06    -5.35284441E-07     4.21154568E-06
    -1.33356492E-06     4.30899931E-07     1.29091334E-06    -1.39286829E-06
    -5.74202550E-07     6.83047969E-08     8.74991061E-07     4.09669110E-07
    -1.27460380E-06    -5.24996615E-08     9.80313154E-07     2.89649624E-08
    -4.60052818E-08     5.68434396E-07    -4.59523564E-07    -2.62413504E-08
     4.58939476E-07     7.67721587E-08    -1.62388241E-09    -1.48819388E-07
     3.95673370E-09     5.58163023E-09    -1.30787779E-06    -7.82429469E-06
     3.63933251E-06     5.28555416E-06    -1.73623620E-06     2.94943624E-07
     8.48123625E-06     2.21128283E-06    -2.83365743E-06     4.65875532E-07
     2.11234068E-06    -1.74506748E-06    -7.58728629E-07     3.50251164E-07
    -5.17724815E-07     1.09293471E-07    -3.40592493E-08     2.62551468E-06
    -2.20190481E-06     3.40912790E-07     2.22157730E-06    -3.85963235E-07
     2.48992556E-10     1.13640838E-07    -1.48101682E-08     4.19324060E-09

                      Energy (a.u.) : -14.666385006704640
                       Error (a.u.) : 1.7457296727179265E-004
                    Variance (a.u.) : 3.0475720902078385E-002

 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 43s]

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

 Optimizing manipulation constant.
  [CPU time: 1m9s elapsed, 57s remaining]
  Succeeded.
 Done. [total CPU time: 2m9s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 GP -1.81899969E-01 Ju  7.57277986E+00     1.38003176E-04     1.35650984E-04
    -1.00245484E-04     6.32935812E-05    -2.19136525E-05     4.83297513E-06
    -5.91342651E-07     2.88832658E-08     1.11097951E-03     3.96080251E-04
    -5.48320019E-04     4.27485585E-04    -1.84824543E-04     4.30546881E-05
    -5.04046839E-06     2.33660276E-07 JX  6.89262287E+00    -1.28650515E-02
     2.87931526E-04    -6.28753032E-04    -6.67737340E-04     4.85088400E-04
    -1.38156850E-04     1.92994336E-05    -1.09498782E-06 Jf  6.95583394E+00
    -4.36540174E-06    -3.56490656E-06    -5.42401681E-07     4.19952093E-06
    -1.32119392E-06     4.16737065E-07     1.32953509E-06    -1.39130019E-06
    -5.88973247E-07     8.76574372E-08     8.73022844E-07     4.05544512E-07
    -1.27475395E-06    -5.24245851E-08     9.76074359E-07     2.79139719E-08
    -4.31007596E-08     5.64276658E-07    -4.60178655E-07    -2.60931983E-08
     4.58905697E-07     7.68640662E-08    -1.59644457E-09    -1.49048532E-07
     4.30196742E-09     5.05962137E-09    -1.29249465E-06    -7.87451268E-06
     3.63657020E-06     5.23731280E-06    -1.71094767E-06     2.79697195E-07
     8.53628621E-06     2.20219882E-06    -2.85183996E-06     4.83619696E-07
     2.11442587E-06    -1.74705906E-06    -7.59218438E-07     3.50395869E-07
    -5.18649800E-07     1.09253051E-07    -3.38331127E-08     2.62739877E-06
    -2.20144538E-06     3.39676954E-07     2.21866370E-06    -3.86026758E-07
     2.37102667E-10     1.13667902E-07    -1.48232611E-08     4.18630754E-09

                      Energy (a.u.) : -14.666456374318210
                       Error (a.u.) : 1.7459849147483409E-004
                    Variance (a.u.) : 3.0484633225287713E-002

 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 48s]

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

 Optimizing manipulation constant.
  [CPU time: 1m3s elapsed, 1m16s remaining]
  Succeeded.
 Done. [total CPU time: 2m18s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 GP -1.81888831E-01 Ju  7.47135440E+00     1.60384379E-04     1.36742016E-04
    -9.96018385E-05     6.29748711E-05    -2.19431386E-05     4.84575373E-06
    -5.88190261E-07     2.84336976E-08     1.16019617E-03     4.00515783E-04
    -5.48646972E-04     4.26922748E-04    -1.84798331E-04     4.30681050E-05
    -5.04000750E-06     2.33487537E-07 JX  6.86312110E+00    -1.27842119E-02
     3.08983527E-04    -6.43071787E-04    -6.67436240E-04     4.85169211E-04
    -1.38115955E-04     1.93056377E-05    -1.09776547E-06 Jf  6.93826994E+00
    -4.37590845E-06    -3.60674277E-06    -5.49508811E-07     4.23037538E-06
    -1.31551757E-06     4.01986338E-07     1.35526828E-06    -1.38943587E-06
    -5.95907755E-07     9.86099283E-08     8.71028317E-07     4.02483399E-07
    -1.27468929E-06    -5.23955830E-08     9.72484038E-07     2.63234702E-08
    -4.05657147E-08     5.62131959E-07    -4.60582864E-07    -2.61475462E-08
     4.59229910E-07     7.69350094E-08    -1.58670840E-09    -1.48735012E-07
     4.62589820E-09     4.59928434E-09    -1.28333461E-06    -7.91463625E-06
     3.63328403E-06     5.22764381E-06    -1.68939043E-06     2.70775922E-07
     8.58978476E-06     2.19480055E-06    -2.87642769E-06     4.89782532E-07
     2.11365428E-06    -1.74893346E-06    -7.59649359E-07     3.50461917E-07
    -5.19532046E-07     1.09173587E-07    -3.35689349E-08     2.63403881E-06
    -2.20103030E-06     3.39277157E-07     2.21737497E-06    -3.86021664E-07
     2.16463718E-10     1.13816637E-07    -1.48396250E-08     4.17734336E-09

                      Energy (a.u.) : -14.666470526801872
                       Error (a.u.) : 1.7497669416378041E-004
                    Variance (a.u.) : 3.0616843500485151E-002

 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 50s]

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

 Optimizing manipulation constant.
  [CPU time: 1m9s elapsed, 1m22s remaining]
  Succeeded.
 Done. [total CPU time: 2m29s]

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 GP -1.81905694E-01 Ju  7.40193856E+00     1.78066496E-04     1.37060437E-04
    -9.91345044E-05     6.26594591E-05    -2.19738971E-05     4.85749160E-06
    -5.85239435E-07     2.79938603E-08     1.19918630E-03     4.03644845E-04
    -5.49418992E-04     4.26593595E-04    -1.84754240E-04     4.30755320E-05
    -5.04121570E-06     2.33483433E-07 JX  6.83900468E+00    -1.27144130E-02
     3.30618392E-04    -6.57436900E-04    -6.67121603E-04     4.85222415E-04
    -1.38080453E-04     1.93126344E-05    -1.10003384E-06 Jf  6.92293936E+00
    -4.38418807E-06    -3.64583113E-06    -5.56435151E-07     4.26319261E-06
    -1.31145096E-06     3.89284651E-07     1.38073507E-06    -1.38782308E-06
    -6.06877118E-07     1.09200884E-07     8.68923267E-07     3.99375631E-07
    -1.27466830E-06    -5.23597478E-08     9.69265588E-07     2.46965016E-08
    -3.82983900E-08     5.61488637E-07    -4.61089643E-07    -2.60759002E-08
     4.59359747E-07     7.70035860E-08    -1.57459780E-09    -1.48290166E-07
     4.93171526E-09     4.18090738E-09    -1.27613114E-06    -7.94961034E-06
     3.62991783E-06     5.22701061E-06    -1.67181079E-06     2.63310474E-07
     8.64174997E-06     2.18810070E-06    -2.90137607E-06     4.91081914E-07
     2.11177937E-06    -1.75081367E-06    -7.60061680E-07     3.50496116E-07
    -5.20445366E-07     1.09057311E-07    -3.32992990E-08     2.64291875E-06
    -2.20076707E-06     3.39174154E-07     2.21672767E-06    -3.85985205E-07
     1.91714998E-10     1.14004939E-07    -1.48600606E-08     4.16723502E-09

                      Energy (a.u.) : -14.666480586366731
                       Error (a.u.) : 1.7529309413191014E-004
                    Variance (a.u.) : 3.0727668850338705E-002

 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 47s]

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

 Optimizing manipulation constant.
  [CPU time: 1m4s elapsed, 1m16s remaining]
  Succeeded.
 Done. [total CPU time: 2m21s]

 Optimization monitor :
 ----------------------
 After iteration : 5
 Parameters:
 GP -1.81920436E-01 Ju  7.35309539E+00     1.92357748E-04     1.37113391E-04
    -9.87665839E-05     6.23618675E-05    -2.20047484E-05     4.86796355E-06
    -5.82534605E-07     2.75818372E-08     1.23201180E-03     4.06229990E-04
    -5.50537200E-04     4.26427422E-04    -1.84696432E-04     4.30793362E-05
    -5.04349219E-06     2.33607974E-07 JX  6.81914017E+00    -1.26538251E-02
     3.50410299E-04    -6.71766883E-04    -6.66740166E-04     4.85262542E-04
    -1.38050245E-04     1.93195025E-05    -1.10203418E-06 Jf  6.90954327E+00
    -4.39044807E-06    -3.68204767E-06    -5.63173462E-07     4.29636259E-06
    -1.30856875E-06     3.77806542E-07     1.40552216E-06    -1.38651373E-06
    -6.19064763E-07     1.19540100E-07     8.66788759E-07     3.96185305E-07
    -1.27467183E-06    -5.23151940E-08     9.66506950E-07     2.31102459E-08
    -3.62481281E-08     5.61669656E-07    -4.61703942E-07    -2.59773758E-08
     4.59297566E-07     7.70685951E-08    -1.56082286E-09    -1.47792192E-07
     5.21430670E-09     3.79858673E-09    -1.26965551E-06    -7.98185803E-06
     3.62660704E-06     5.23025907E-06    -1.65669638E-06     2.56618540E-07
     8.69173794E-06     2.18193299E-06    -2.92514109E-06     4.89674610E-07
     2.10956495E-06    -1.75272751E-06    -7.60418373E-07     3.50515803E-07
    -5.21339783E-07     1.08915261E-07    -3.30304040E-08     2.65239151E-06
    -2.20064354E-06     3.39277529E-07     2.21639042E-06    -3.85930165E-07
     1.64340508E-10     1.14210428E-07    -1.48833553E-08     4.15721113E-09

                      Energy (a.u.) : -14.666488329590278
                       Error (a.u.) : 1.7555269707604987E-004
                    Variance (a.u.) : 3.0818749450675326E-002

 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 48s]

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

 Optimizing manipulation constant.
  [CPU time: 1m7s elapsed, 1m20s remaining]
  Succeeded.
 Done. [total CPU time: 2m25s]

 Optimization monitor :
 ----------------------
 After iteration : 6
 Parameters:
 GP -1.81935711E-01 Ju  7.31726958E+00     2.04204173E-04     1.37103555E-04
    -9.84666911E-05     6.20889253E-05    -2.20344639E-05     4.87725105E-06
    -5.80077609E-07     2.72022256E-08     1.26047939E-03     4.08585053E-04
    -5.51880427E-04     4.26370932E-04    -1.84630649E-04     4.30806324E-05
    -5.04645088E-06     2.33839331E-07 JX  6.80240861E+00    -1.26007294E-02
     3.68383052E-04    -6.85900427E-04    -6.66289869E-04     4.85294169E-04
    -1.38024679E-04     1.93260120E-05    -1.10385636E-06 Jf  6.89777014E+00
    -4.39518910E-06    -3.71560183E-06    -5.69688235E-07     4.32955366E-06
    -1.30676986E-06     3.67349848E-07     1.42940336E-06    -1.38551768E-06
    -6.31281696E-07     1.29533903E-07     8.64683987E-07     3.92983839E-07
    -1.27468233E-06    -5.22637514E-08     9.64183508E-07     2.15875139E-08
    -3.43840488E-08     5.62301070E-07    -4.62386523E-07    -2.58744109E-08
     4.59082313E-07     7.71286592E-08    -1.54694942E-09    -1.47266059E-07
     5.47368504E-09     3.44736146E-09    -1.26347667E-06    -8.01211412E-06
     3.62342832E-06     5.23537975E-06    -1.64326524E-06     2.50496489E-07
     8.73981598E-06     2.17618285E-06    -2.94696512E-06     4.86756402E-07
     2.10735731E-06    -1.75467240E-06    -7.60709396E-07     3.50527941E-07
    -5.22195427E-07     1.08754362E-07    -3.27657743E-08     2.66173804E-06
    -2.20064642E-06     3.39523218E-07     2.21620857E-06    -3.85863173E-07
     1.35116536E-10     1.14425065E-07    -1.49085354E-08     4.14764840E-09

                      Energy (a.u.) : -14.666494489499561
                       Error (a.u.) : 1.7576621580092124E-004
                    Variance (a.u.) : 3.0893762616976017E-002

 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 49s]

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

 Optimizing manipulation constant.
  [CPU time: 1m4s elapsed, 1m16s remaining]
  Succeeded.
 Done. [total CPU time: 2m23s]

 Optimization monitor :
 ----------------------
 After iteration : 7
 Parameters:
 GP -1.81949963E-01 Ju  7.29005356E+00     2.14266877E-04     1.37092426E-04
    -9.82175879E-05     6.18425906E-05    -2.20624994E-05     4.88545554E-06
    -5.77854786E-07     2.68574243E-08     1.28563301E-03     4.10843861E-04
    -5.53355261E-04     4.26388108E-04    -1.84560620E-04     4.30802057E-05
    -5.04984176E-06     2.34150678E-07 JX  6.78813259E+00    -1.25536197E-02
     3.84799141E-04    -6.99703840E-04    -6.65780514E-04     4.85318860E-04
    -1.38002952E-04     1.93321574E-05    -1.10556451E-06 Jf  6.88733494E+00
    -4.39885055E-06    -3.74670633E-06    -5.75976273E-07     4.36278237E-06
    -1.30595043E-06     3.57807476E-07     1.45233506E-06    -1.38482975E-06
    -6.43084980E-07     1.39135289E-07     8.62632024E-07     3.89822566E-07
    -1.27469002E-06    -5.22074008E-08     9.62232812E-07     2.01409391E-08
    -3.26833530E-08     5.63170323E-07    -4.63107402E-07    -2.57577110E-08
     4.58747687E-07     7.71825590E-08    -1.53408052E-09    -1.46729870E-07
     5.71230717E-09     3.12322631E-09    -1.25758933E-06    -8.04073050E-06
     3.62038875E-06     5.24146264E-06    -1.63113147E-06     2.44846114E-07
     8.78600487E-06     2.17077914E-06    -2.96668087E-06     4.82972638E-07
     2.10531030E-06    -1.75664380E-06    -7.60934579E-07     3.50535341E-07
    -5.23006182E-07     1.08579182E-07    -3.25074716E-08     2.67068475E-06
    -2.20076390E-06     3.39861035E-07     2.21610627E-06    -3.85788078E-07
     1.04593553E-10     1.14645723E-07    -1.49348685E-08     4.13861752E-09

                      Energy (a.u.) : -14.666499700224039
                       Error (a.u.) : 1.7594576381740028E-004
                    Variance (a.u.) : 3.0956911805288406E-002

 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 46s]

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

 Optimizing manipulation constant.
  [CPU time: 1m4s elapsed, 1m17s remaining]
  Succeeded.
 Done. [total CPU time: 2m17s]

 Optimization monitor :
 ----------------------
 After iteration : 8
 Parameters:
 GP -1.81963010E-01 Ju  7.26875835E+00     2.22993087E-04     1.37115014E-04
    -9.80096691E-05     6.16229879E-05    -2.20885635E-05     4.89266976E-06
    -5.75853276E-07     2.65480897E-08     1.30809121E-03     4.13056765E-04
    -5.54896273E-04     4.26454548E-04    -1.84488691E-04     4.30786213E-05
    -5.05349785E-06     2.34519200E-07 JX  6.77572573E+00    -1.25114542E-02
     3.99870572E-04    -7.13059421E-04    -6.65219772E-04     4.85337064E-04
    -1.37984614E-04     1.93379446E-05    -1.10718432E-06 Jf  6.87799639E+00
    -4.40173051E-06    -3.77564392E-06    -5.82044476E-07     4.39586468E-06
    -1.30599480E-06     3.49109282E-07     1.47431622E-06    -1.38442993E-06
    -6.54231954E-07     1.48318691E-07     8.60643591E-07     3.86741715E-07
    -1.27468887E-06    -5.21474975E-08     9.60609105E-07     1.87731370E-08
    -3.11290963E-08     5.64141826E-07    -4.63844059E-07    -2.56244940E-08
     4.58320906E-07     7.72299711E-08    -1.52276615E-09    -1.46193534E-07
     5.93169253E-09     2.82367320E-09    -1.25202155E-06    -8.06788495E-06
     3.61751043E-06     5.24798546E-06    -1.62004197E-06     2.39627900E-07
     8.83033870E-06     2.16566330E-06    -2.98436200E-06     4.78711275E-07
     2.10350584E-06    -1.75862581E-06    -7.61100055E-07     3.50539321E-07
    -5.23772205E-07     1.08393386E-07    -3.22566722E-08     2.67912816E-06
    -2.20098164E-06     3.40258658E-07     2.21603704E-06    -3.85707575E-07
     7.31638220E-11     1.14870904E-07    -1.49617735E-08     4.13008711E-09

                      Energy (a.u.) : -14.666504093881153
                       Error (a.u.) : 1.7610099709428265E-004
                    Variance (a.u.) : 3.1011561177600545E-002

 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 45s]

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

 Optimizing manipulation constant.
  [CPU time: 1m3s elapsed, 1m16s remaining]
  Succeeded.
 Done. [total CPU time: 2m21s]

 Optimization monitor :
 ----------------------
 After iteration : 9
 Parameters:
 GP -1.81974843E-01 Ju  7.25171731E+00     2.30662631E-04     1.37182829E-04
    -9.78406380E-05     6.14280524E-05    -2.21125331E-05     4.89905523E-06
    -5.74047990E-07     2.62661694E-08     1.32831114E-03     4.15240332E-04
    -5.56458956E-04     4.26552893E-04    -1.84416357E-04     4.30763066E-05
    -5.05730430E-06     2.34924893E-07 JX  6.76485082E+00    -1.24734018E-02
     4.13700296E-04    -7.25894512E-04    -6.64617183E-04     4.85348597E-04
    -1.37969247E-04     1.93434211E-05    -1.10873561E-06 Jf  6.86955575E+00
    -4.40404672E-06    -3.80265095E-06    -5.87897146E-07     4.42870265E-06
    -1.30676520E-06     3.41178425E-07     1.49540130E-06    -1.38429679E-06
    -6.64654241E-07     1.57059284E-07     8.58725636E-07     3.83771323E-07
    -1.27467638E-06    -5.20849732E-08     9.59266577E-07     1.74858559E-08
    -2.97067911E-08     5.65146571E-07    -4.64577961E-07    -2.54734354E-08
     4.57821386E-07     7.72707766E-08    -1.51327184E-09    -1.45667533E-07
     6.13400995E-09     2.54647992E-09    -1.24683708E-06    -8.09375434E-06
     3.61477707E-06     5.25466974E-06    -1.60985124E-06     2.34796586E-07
     8.87284514E-06     2.16080250E-06    -3.00020638E-06     4.74191165E-07
     2.10197313E-06    -1.76060926E-06    -7.61212356E-07     3.50540449E-07
    -5.24497304E-07     1.08199309E-07    -3.20140980E-08     2.68705768E-06
    -2.20128810E-06     3.40693298E-07     2.21597601E-06    -3.85623413E-07
     4.12110099E-11     1.15099717E-07    -1.49888208E-08     4.12203474E-09

                      Energy (a.u.) : -14.666507942831013
                       Error (a.u.) : 1.7623811062785508E-004
                    Variance (a.u.) : 3.1059871637676085E-002

 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 47s]

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

 Optimizing manipulation constant.
  [CPU time: 1m9s elapsed, 58s remaining]
  Succeeded.
 Done. [total CPU time: 2m6s]

 Optimization monitor :
 ----------------------
 After iteration : 10
 Parameters:
 GP -1.81985893E-01 Ju  7.23781674E+00     2.37508063E-04     1.37307071E-04
    -9.77067243E-05     6.12560711E-05    -2.21344454E-05     4.90470305E-06
    -5.72418869E-07     2.60104727E-08     1.34662516E-03     4.17396140E-04
    -5.58011357E-04     4.26670911E-04    -1.84344638E-04     4.30735647E-05
    -5.06118032E-06     2.35353375E-07 JX  6.75519596E+00    -1.24388068E-02
     4.26453549E-04    -7.38179372E-04    -6.63981799E-04     4.85353355E-04
    -1.37956522E-04     1.93486324E-05    -1.11022075E-06 Jf  6.86185723E+00
    -4.40597106E-06    -3.82795265E-06    -5.93533084E-07     4.46109232E-06
    -1.30812849E-06     3.33959542E-07     1.51563439E-06    -1.38440686E-06
    -6.74285065E-07     1.65338394E-07     8.56885558E-07     3.80936161E-07
    -1.27465217E-06    -5.20204426E-08     9.58166688E-07     1.62768327E-08
    -2.84042821E-08     5.66124791E-07    -4.65294130E-07    -2.53038097E-08
     4.57264079E-07     7.73052559E-08    -1.50568176E-09    -1.45157248E-07
     6.32082626E-09     2.28992282E-09    -1.24205028E-06    -8.11844684E-06
     3.61217243E-06     5.26137695E-06    -1.60044349E-06     2.30314217E-07
     8.91359872E-06     2.15617301E-06    -3.01443752E-06     4.69566493E-07
     2.10072050E-06    -1.76258904E-06    -7.61278721E-07     3.50539154E-07
    -5.25184814E-07     1.07999005E-07    -3.17802744E-08     2.69450221E-06
    -2.20167366E-06     3.41148081E-07     2.21590626E-06    -3.85536826E-07
     9.08728996E-12     1.15331692E-07    -1.50156770E-08     4.11438730E-09

                      Energy (a.u.) : -14.666511324125960
                       Error (a.u.) : 1.7636120953043680E-004
                    Variance (a.u.) : 3.1103276227038634E-002

 Writing parameters to correlation.out.2.

 Exceeded maximum number of iterations.


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

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


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  1.9504E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  50.8210
 Acceptance ratio <levels 1-2>     (%)  =  49.9143
 Diffusion constant           (Bohr^2)  = 6.0601E-02
 Correlation time              (steps)  = 1.6190E+00 +- 7.5940E-03
 Efficiency               (au^-2 s^-1)  = 3.5175E+05
 No. of VMC steps per MPI process       = 250000

  Block average energies (au)

  Total energy                       (au) =         -14.666550942020
  Standard error                        +/-           0.000171379919

  Kinetic energy KEI (used in Total) (au) =          14.673805287262
  Standard error                        +/-           0.020075838004

  Kinetic energy TI                  (au) =          14.673925220772
  Standard error                        +/-           0.012444392092

  Kinetic energy FISQ                (au) =          14.674045154281
  Standard error                        +/-           0.014843140153

  Potential energy                   (au) =         -29.340356229282
  Standard error                        +/-           0.020062819469

  e-e interaction                    (au) =           4.374073169244
  Standard error                        +/-           0.001917253639

  e-n interaction                    (au) =         -33.714429398526
  Standard error                        +/-           0.020686698648

  Variance of local energy           (au) =           0.029199007862
  Standard error                        +/-           0.000195750310

  Maximum distance from origin       (au) =          12.625249925862


 Time taken in block    : : :       60.1399 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.666550942020 +/- 0.000171379919      No correction
 -14.666550942020 +/- 0.000218061143      Correlation time method
 -14.666550942020 +/- 0.000220027462      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.029199007862

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


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

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

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

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

 There are 80 optimizable parameters.
 Will optimize all of them.

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 4
 Number of configurations per MPI process              : 250000
 Total number of configurations                        : 1000000

 Stored VMC result suggests minimum energy of -15.350059712260304 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                80
 No. of configurations (C)      :           1000000
 ---------------------------------------------------
 Configuration storage          :          22.8 MiB
 Vectors of size C              :          19.0 MiB
 Matrices of size P^2           :           307 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          42.2 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 GP -1.81985893E-01 Ju  7.2378167E+00*     2.37508063E-04     1.37307071E-04
    -9.77067243E-05     6.12560711E-05    -2.21344454E-05     4.90470305E-06
    -5.72418869E-07     2.60104727E-08     1.34662516E-03     4.17396140E-04
    -5.58011357E-04     4.26670911E-04    -1.84344638E-04     4.30735647E-05
    -5.06118032E-06     2.35353375E-07 JX  6.7551960E+00*    -1.24388068E-02
     4.26453549E-04    -7.38179372E-04    -6.63981799E-04     4.85353355E-04
    -1.37956522E-04     1.93486324E-05    -1.11022075E-06 Jf  6.8618572E+00*
    -4.40597106E-06    -3.82795265E-06    -5.93533084E-07     4.46109232E-06
    -1.30812849E-06     3.33959542E-07     1.51563439E-06    -1.38440686E-06
    -6.74285065E-07     1.65338394E-07     8.56885558E-07     3.80936161E-07
    -1.27465217E-06    -5.20204426E-08     9.58166688E-07     1.62768327E-08
    -2.84042821E-08     5.66124791E-07    -4.65294130E-07    -2.53038097E-08
     4.57264079E-07     7.73052559E-08    -1.50568176E-09    -1.45157248E-07
     6.32082626E-09     2.28992282E-09    -1.24205028E-06    -8.11844684E-06
     3.61217243E-06     5.26137695E-06    -1.60044349E-06     2.30314217E-07
     8.91359872E-06     2.15617301E-06    -3.01443752E-06     4.69566493E-07
     2.10072050E-06    -1.76258904E-06    -7.61278721E-07     3.50539154E-07
    -5.25184814E-07     1.07999005E-07    -3.17802744E-08     2.69450221E-06
    -2.20167366E-06     3.41148081E-07     2.21590626E-06    -3.85536826E-07
     9.08728996E-12     1.15331692E-07    -1.50156770E-08     4.11438730E-09
    [*] : shallow parameters

                      Energy (a.u.) : -14.666550942019834
                       Error (a.u.) : 1.7087719256011778E-004
                    Variance (a.u.) : 2.9199014937227565E-002

 Computing derivatives.
 Done. [total CPU time: 38s]

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

 Optimizing manipulation constant.
  [CPU time: 1m9s elapsed, 57s remaining]
  Succeeded.
 Done. [total CPU time: 2m6s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 GP -1.79674382E-01 Ju  7.23443803E+00     2.37056435E-04     1.38592692E-04
    -9.91435278E-05     6.10560578E-05    -2.21449841E-05     4.90759588E-06
    -5.71721480E-07     2.60267172E-08     1.37915982E-03     4.22354693E-04
    -5.58914546E-04     4.26693184E-04    -1.84264951E-04     4.30762793E-05
    -5.06473822E-06     2.35476981E-07 JX  6.74719487E+00    -1.24438398E-02
     4.11784358E-04    -7.45487329E-04    -6.62195974E-04     4.85259368E-04
    -1.38029449E-04     1.93366047E-05    -1.11075748E-06 Jf  6.85425219E+00
    -4.39718500E-06    -3.84722592E-06    -5.95384897E-07     4.41411692E-06
    -1.27946829E-06     3.28309007E-07     1.54215237E-06    -1.38472342E-06
    -6.80555638E-07     1.71715998E-07     8.56742278E-07     3.80927740E-07
    -1.27492734E-06    -5.18371706E-08     9.62812152E-07     1.58533072E-08
    -3.16664914E-08     5.62070304E-07    -4.65015019E-07    -2.49479094E-08
     4.55719596E-07     7.73583835E-08    -1.47044157E-09    -1.46215312E-07
     6.02554916E-09     3.37502075E-09    -1.23139884E-06    -8.13525391E-06
     3.60988983E-06     5.29212118E-06    -1.59799474E-06     2.24055124E-07
     8.93301270E-06     2.15027562E-06    -3.02657433E-06     4.57748008E-07
     2.10068684E-06    -1.76632995E-06    -7.60142422E-07     3.50412743E-07
    -5.24988416E-07     1.07709582E-07    -3.14920625E-08     2.69658379E-06
    -2.20242790E-06     3.42156849E-07     2.21689399E-06    -3.85475240E-07
    -1.09798826E-10     1.15627179E-07    -1.50707329E-08     4.10909156E-09

                      Energy (a.u.) : -14.666562215721667
                       Error (a.u.) : 1.7109587562695941E-004
                    Variance (a.u.) : 2.9273798656555966E-002

 Writing parameters to correlation.out.3.

 Computing derivatives.
 Done. [total CPU time: 43s]

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

 Optimizing manipulation constant.
  [CPU time: 1m9s elapsed, 57s remaining]
  Succeeded.
 Done. [total CPU time: 2m6s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 GP -1.79283072E-01 Ju  7.23032173E+00     2.35708872E-04     1.41487633E-04
    -1.00071612E-04     6.09874219E-05    -2.21318067E-05     4.91280365E-06
    -5.71390156E-07     2.57390802E-08     1.40790143E-03     4.24484654E-04
    -5.60249171E-04     4.26774410E-04    -1.84181909E-04     4.30774336E-05
    -5.06834737E-06     2.35802432E-07 JX  6.73969398E+00    -1.24455246E-02
     4.05153495E-04    -7.51507741E-04    -6.60353041E-04     4.85253818E-04
    -1.38064525E-04     1.93323691E-05    -1.11119671E-06 Jf  6.84910623E+00
    -4.39194645E-06    -3.86027563E-06    -5.96611345E-07     4.39828416E-06
    -1.27561659E-06     3.32075338E-07     1.55728433E-06    -1.38645043E-06
    -6.72302624E-07     1.70982431E-07     8.56532167E-07     3.81199704E-07
    -1.27497082E-06    -5.17064125E-08     9.65653330E-07     1.62523717E-08
    -3.32492142E-08     5.60944415E-07    -4.64645520E-07    -2.52837222E-08
     4.54847329E-07     7.73821391E-08    -1.46432110E-09    -1.46505686E-07
     5.83603711E-09     3.72718885E-09    -1.22497858E-06    -8.15218086E-06
     3.60832622E-06     5.30233758E-06    -1.59283279E-06     2.20941891E-07
     8.96506681E-06     2.14506191E-06    -3.03672016E-06     4.48070523E-07
     2.10036902E-06    -1.76949369E-06    -7.59672723E-07     3.50342991E-07
    -5.25248127E-07     1.07407145E-07    -3.12530038E-08     2.70052231E-06
    -2.20305423E-06     3.43640558E-07     2.21722842E-06    -3.85386365E-07
    -1.84521946E-10     1.15943378E-07    -1.51119710E-08     4.10583607E-09

                      Energy (a.u.) : -14.666564942813899
                       Error (a.u.) : 1.7122731439916429E-004
                    Variance (a.u.) : 2.9318793196350251E-002

 Writing parameters to correlation.out.3.

 Computing derivatives.
 Done. [total CPU time: 42s]

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

 Optimizing manipulation constant.
  [CPU time: 1m9s elapsed, 57s remaining]
  Succeeded.
 Done. [total CPU time: 2m8s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 GP -1.79225077E-01 Ju  7.22550108E+00     2.34072749E-04     1.43189809E-04
    -1.00749869E-04     6.09642058E-05    -2.21189500E-05     4.91683811E-06
    -5.71142383E-07     2.55135420E-08     1.43273943E-03     4.26749568E-04
    -5.61781168E-04     4.26861504E-04    -1.84101813E-04     4.30772126E-05
    -5.07211351E-06     2.36175995E-07 JX  6.73307989E+00    -1.24444118E-02
     4.02532037E-04    -7.56960626E-04    -6.58648840E-04     4.85241696E-04
    -1.38091690E-04     1.93302494E-05    -1.11179356E-06 Jf  6.84447834E+00
    -4.38877244E-06    -3.87044207E-06    -5.97550368E-07     4.40443743E-06
    -1.27884467E-06     3.35490135E-07     1.56854107E-06    -1.38861191E-06
    -6.65847893E-07     1.68777228E-07     8.56518845E-07     3.81482822E-07
    -1.27502382E-06    -5.15946450E-08     9.67064037E-07     1.68408799E-08
    -3.41760185E-08     5.60765554E-07    -4.64204861E-07    -2.54284062E-08
     4.54105966E-07     7.73930598E-08    -1.46912110E-09    -1.46640161E-07
     5.69792418E-09     3.91520762E-09    -1.21944970E-06    -8.16977793E-06
     3.60686669E-06     5.31004767E-06    -1.58726295E-06     2.18368424E-07
     8.99852949E-06     2.14039586E-06    -3.04595870E-06     4.39076963E-07
     2.10008902E-06    -1.77234932E-06    -7.59429735E-07     3.50291486E-07
    -5.25650381E-07     1.07102870E-07    -3.10447469E-08     2.70518854E-06
    -2.20372325E-06     3.44968934E-07     2.21725999E-06    -3.85291003E-07
    -2.42062577E-10     1.16268842E-07    -1.51465859E-08     4.10255002E-09

                      Energy (a.u.) : -14.666567407040857
                       Error (a.u.) : 1.7131774372476535E-004
                    Variance (a.u.) : 2.9349769314944377E-002

 Writing parameters to correlation.out.3.

 Computing derivatives.
 Done. [total CPU time: 44s]

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

 Optimizing manipulation constant.
  [CPU time: 1m4s elapsed, 1m17s remaining]
  Succeeded.
 Done. [total CPU time: 2m15s]

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 GP -1.79222597E-01 Ju  7.22049624E+00     2.32910206E-04     1.44175970E-04
    -1.01228845E-04     6.09688448E-05    -2.21087461E-05     4.91957733E-06
    -5.70976365E-07     2.53445032E-08     1.45489317E-03     4.29081315E-04
    -5.63324516E-04     4.26953342E-04    -1.84024905E-04     4.30762081E-05
    -5.07592484E-06     2.36574328E-07 JX  6.72721934E+00    -1.24402119E-02
     4.01824540E-04    -7.62092690E-04    -6.57083502E-04     4.85215127E-04
    -1.38114824E-04     1.93295738E-05    -1.11245142E-06 Jf  6.84008404E+00
    -4.38686316E-06    -3.88004477E-06    -5.98497257E-07     4.41877540E-06
    -1.28426010E-06     3.38458015E-07     1.57807843E-06    -1.39084333E-06
    -6.61610498E-07     1.66655681E-07     8.56598740E-07     3.81724586E-07
    -1.27510855E-06    -5.14931771E-08     9.67775117E-07     1.74963750E-08
    -3.48359592E-08     5.61063483E-07    -4.63736725E-07    -2.55200088E-08
     4.53417112E-07     7.73981955E-08    -1.47832977E-09    -1.46721883E-07
     5.58451987E-09     4.03850101E-09    -1.21432967E-06    -8.18748984E-06
     3.60536435E-06     5.31735119E-06    -1.58191643E-06     2.16024943E-07
     9.03144681E-06     2.13611354E-06    -3.05444329E-06     4.30882738E-07
     2.10000390E-06    -1.77494963E-06    -7.59268449E-07     3.50249100E-07
    -5.26096017E-07     1.06803189E-07    -3.08548927E-08     2.71007356E-06
    -2.20443314E-06     3.46111821E-07     2.21712285E-06    -3.85193888E-07
    -2.90732873E-10     1.16598544E-07    -1.51771889E-08     4.09883357E-09

                      Energy (a.u.) : -14.666569633835946
                       Error (a.u.) : 1.7138865309122346E-004
                    Variance (a.u.) : 2.9374070408423738E-002

 Writing parameters to correlation.out.3.

 Computing derivatives.
 Done. [total CPU time: 44s]

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

 Optimizing manipulation constant.
  [CPU time: 1m11s elapsed, 59s remaining]
  Succeeded.
 Done. [total CPU time: 2m9s]

 Optimization monitor :
 ----------------------
 After iteration : 5
 Parameters:
 GP -1.79229366E-01 Ju  7.21543010E+00     2.32260461E-04     1.44763333E-04
    -1.01564676E-04     6.09915559E-05    -2.21009713E-05     4.92133594E-06
    -5.70863796E-07     2.52154635E-08     1.47492830E-03     4.31356523E-04
    -5.64803950E-04     4.27046400E-04    -1.83951470E-04     4.30747495E-05
    -5.07971683E-06     2.36985792E-07 JX  6.72200880E+00    -1.24333337E-02
     4.02161389E-04    -7.66932940E-04    -6.55632927E-04     4.85175286E-04
    -1.38135097E-04     1.93300236E-05    -1.11315438E-06 Jf  6.83586659E+00
    -4.38582621E-06    -3.88974424E-06    -5.99558543E-07     4.43635760E-06
    -1.29036380E-06     3.41058345E-07     1.58675223E-06    -1.39301539E-06
    -6.59149428E-07     1.64987678E-07     8.56701566E-07     3.81908183E-07
    -1.27522180E-06    -5.13983310E-08     9.68123054E-07     1.81634499E-08
    -3.53722223E-08     5.61695770E-07    -4.63264406E-07    -2.56394307E-08
     4.52769644E-07     7.74015157E-08    -1.48911963E-09    -1.46767230E-07
     5.48327394E-09     4.13281711E-09    -1.20954154E-06    -8.20502802E-06
     3.60382291E-06     5.32459877E-06    -1.57690799E-06     2.13859966E-07
     9.06331348E-06     2.13208869E-06    -3.06245732E-06     4.23410631E-07
     2.10014949E-06    -1.77734105E-06    -7.59135256E-07     3.50212105E-07
    -5.26552863E-07     1.06510073E-07    -3.06774775E-08     2.71500941E-06
    -2.20517256E-06     3.47097872E-07     2.21687470E-06    -3.85097268E-07
    -3.34060226E-10     1.16928819E-07    -1.52050258E-08     4.09470038E-09

                      Energy (a.u.) : -14.666571527953822
                       Error (a.u.) : 1.7145067134388797E-004
                    Variance (a.u.) : 2.9395332704269892E-002

 Writing parameters to correlation.out.3.

 Criterion for convergence satisfied.


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

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


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  1.9696E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  50.6986
 Acceptance ratio <levels 1-2>     (%)  =  49.7879
 Diffusion constant           (Bohr^2)  = 6.1054E-02
 Correlation time              (steps)  = 1.6294E+00 +- 7.6435E-03
 Efficiency               (au^-2 s^-1)  = 3.3355E+05
 No. of VMC steps per MPI process       = 250000

  Block average energies (au)

  Total energy                       (au) =         -14.666375824554
  Standard error                        +/-           0.000171951172

  Kinetic energy KEI (used in Total) (au) =          14.679756366749
  Standard error                        +/-           0.020087312239

  Kinetic energy TI                  (au) =          14.660338693736
  Standard error                        +/-           0.010581396433

  Kinetic energy FISQ                (au) =          14.640921020724
  Standard error                        +/-           0.006890258483

  Potential energy                   (au) =         -29.346132191303
  Standard error                        +/-           0.020074597462

  e-e interaction                    (au) =           4.373764647227
  Standard error                        +/-           0.001937302102

  e-n interaction                    (au) =         -33.719896838530
  Standard error                        +/-           0.020687403647

  Variance of local energy           (au) =           0.029647638023
  Standard error                        +/-           0.000296798250

  Maximum distance from origin       (au) =          12.035393266616


 Time taken in block    : : :       62.0601 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.666375824554 +/- 0.000171951172      No correction
 -14.666375824554 +/- 0.000219493382      Correlation time method
 -14.666375824555 +/- 0.000224960025      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.029647638023

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


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

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

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

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

 There are 80 optimizable parameters.
 Will optimize all of them.

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 4
 Number of configurations per MPI process              : 250000
 Total number of configurations                        : 1000000

 Stored VMC result suggests minimum energy of -15.355114979004464 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                80
 No. of configurations (C)      :           1000000
 ---------------------------------------------------
 Configuration storage          :          22.8 MiB
 Vectors of size C              :          19.0 MiB
 Matrices of size P^2           :           307 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          42.2 MiB
 ---------------------------------------------------

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

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 GP -1.79229366E-01 Ju  7.2154301E+00*     2.32260461E-04     1.44763333E-04
    -1.01564676E-04     6.09915559E-05    -2.21009713E-05     4.92133594E-06
    -5.70863796E-07     2.52154635E-08     1.47492830E-03     4.31356523E-04
    -5.64803950E-04     4.27046400E-04    -1.83951470E-04     4.30747495E-05
    -5.07971683E-06     2.36985792E-07 JX  6.7220088E+00*    -1.24333337E-02
     4.02161389E-04    -7.66932940E-04    -6.55632927E-04     4.85175286E-04
    -1.38135097E-04     1.93300236E-05    -1.11315438E-06 Jf  6.8358666E+00*
    -4.38582621E-06    -3.88974424E-06    -5.99558543E-07     4.43635760E-06
    -1.29036380E-06     3.41058345E-07     1.58675223E-06    -1.39301539E-06
    -6.59149428E-07     1.64987678E-07     8.56701566E-07     3.81908183E-07
    -1.27522180E-06    -5.13983310E-08     9.68123054E-07     1.81634499E-08
    -3.53722223E-08     5.61695770E-07    -4.63264406E-07    -2.56394307E-08
     4.52769644E-07     7.74015157E-08    -1.48911963E-09    -1.46767230E-07
     5.48327394E-09     4.13281711E-09    -1.20954154E-06    -8.20502802E-06
     3.60382291E-06     5.32459877E-06    -1.57690799E-06     2.13859966E-07
     9.06331348E-06     2.13208869E-06    -3.06245732E-06     4.23410631E-07
     2.10014949E-06    -1.77734105E-06    -7.59135256E-07     3.50212105E-07
    -5.26552863E-07     1.06510073E-07    -3.06774775E-08     2.71500941E-06
    -2.20517256E-06     3.47097872E-07     2.21687470E-06    -3.85097268E-07
    -3.34060226E-10     1.16928819E-07    -1.52050258E-08     4.09470038E-09
    [*] : shallow parameters

                      Energy (a.u.) : -14.666375824554537
                       Error (a.u.) : 1.7218478861248183E-004
                    Variance (a.u.) : 2.9647601429525054E-002

 Computing derivatives.
 Done. [total CPU time: 41s]

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

 Optimizing manipulation constant.
  [CPU time: 1m12s elapsed, 1m remaining]
  Succeeded.
 Done. [total CPU time: 2m22s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 GP -1.85120841E-01 Ju  7.19851755E+00     2.42916327E-04     1.45462424E-04
    -1.01239362E-04     6.11561988E-05    -2.20941528E-05     4.91814231E-06
    -5.71291014E-07     2.54500732E-08     1.47637792E-03     4.30064213E-04
    -5.66918858E-04     4.27270461E-04    -1.83858316E-04     4.30726300E-05
    -5.08411984E-06     2.37363070E-07 JX  6.71165030E+00    -1.24032470E-02
     4.16602587E-04    -7.75013222E-04    -6.53501323E-04     4.85341035E-04
    -1.38129424E-04     1.93295065E-05    -1.11565475E-06 Jf  6.83310560E+00
    -4.39347127E-06    -3.89774673E-06    -6.02349927E-07     4.47060106E-06
    -1.30296904E-06     3.43345273E-07     1.58941298E-06    -1.39478271E-06
    -6.61044012E-07     1.63860637E-07     8.54686562E-07     3.81634622E-07
    -1.27526875E-06    -5.14410896E-08     9.67072473E-07     1.87773127E-08
    -3.61109752E-08     5.63750409E-07    -4.62951798E-07    -2.51697057E-08
     4.53546497E-07     7.73540884E-08    -1.53704576E-09    -1.46081920E-07
     5.49890293E-09     3.99182676E-09    -1.20467846E-06    -8.22001588E-06
     3.60797212E-06     5.32983232E-06    -1.56672802E-06     2.13593496E-07
     9.09280358E-06     2.12490351E-06    -3.07630522E-06     4.16719456E-07
     2.10006701E-06    -1.77848491E-06    -7.59878868E-07     3.50188294E-07
    -5.27681476E-07     1.06254701E-07    -3.05264243E-08     2.72473231E-06
    -2.20537474E-06     3.47964846E-07     2.21623894E-06    -3.85006869E-07
    -3.59599696E-10     1.17297495E-07    -1.52199481E-08     4.08815648E-09

                      Energy (a.u.) : -14.666435240507525
                       Error (a.u.) : 1.7033425308643201E-004
                    Variance (a.u.) : 2.9013757774512674E-002

 Writing parameters to correlation.out.4.

 Computing derivatives.
 Done. [total CPU time: 45s]

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

 Optimizing manipulation constant.
  [CPU time: 1m2s elapsed, 1m14s remaining]
  Succeeded.
 Done. [total CPU time: 2m15s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 GP -1.88349064E-01 Ju  7.18466674E+00     2.50772332E-04     1.44613340E-04
    -1.01191798E-04     6.12899011E-05    -2.20892574E-05     4.91510273E-06
    -5.71814961E-07     2.55538468E-08     1.48002017E-03     4.31500511E-04
    -5.68405148E-04     4.27396345E-04    -1.83790883E-04     4.30693087E-05
    -5.08817522E-06     2.37784529E-07 JX  6.70473653E+00    -1.23787576E-02
     4.22193132E-04    -7.82911511E-04    -6.51954158E-04     4.85376107E-04
    -1.38137816E-04     1.93303761E-05    -1.11697644E-06 Jf  6.82965459E+00
    -4.39832801E-06    -3.90394318E-06    -6.05281554E-07     4.49969913E-06
    -1.31203287E-06     3.44659319E-07     1.59548941E-06    -1.39664756E-06
    -6.68951838E-07     1.64381367E-07     8.52967509E-07     3.80569522E-07
    -1.27536936E-06    -5.14251863E-08     9.66617599E-07     1.94117711E-08
    -3.63378872E-08     5.66311002E-07    -4.63000204E-07    -2.47709208E-08
     4.53711513E-07     7.73309551E-08    -1.56322600E-09    -1.45977217E-07
     5.44267763E-09     3.98779462E-09    -1.19886125E-06    -8.23725847E-06
     3.60897530E-06     5.33783029E-06    -1.55916925E-06     2.11814515E-07
     9.11908189E-06     2.11893976E-06    -3.08011875E-06     4.12465052E-07
     2.09987145E-06    -1.77956291E-06    -7.60330938E-07     3.50134400E-07
    -5.28595038E-07     1.06020615E-07    -3.03502085E-08     2.72993756E-06
    -2.20578480E-06     3.48573166E-07     2.21597245E-06    -3.84929736E-07
    -3.93565673E-10     1.17653283E-07    -1.52385952E-08     4.07976080E-09

                      Energy (a.u.) : -14.666440311781738
                       Error (a.u.) : 1.7043741527109822E-004
                    Variance (a.u.) : 2.9048912524292782E-002

 Writing parameters to correlation.out.4.

 Computing derivatives.
 Done. [total CPU time: 45s]

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

 Optimizing manipulation constant.
  [CPU time: 1m elapsed, 1m12s remaining]
  Failed.
 Done. [total CPU time: 2m2s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 GP -1.88349064E-01 Ju  7.18466674E+00     2.50772332E-04     1.44613340E-04
    -1.01191798E-04     6.12899011E-05    -2.20892574E-05     4.91510273E-06
    -5.71814961E-07     2.55538468E-08     1.48002017E-03     4.31500511E-04
    -5.68405148E-04     4.27396345E-04    -1.83790883E-04     4.30693087E-05
    -5.08817522E-06     2.37784529E-07 JX  6.70473653E+00    -1.23787576E-02
     4.22193132E-04    -7.82911511E-04    -6.51954158E-04     4.85376107E-04
    -1.38137816E-04     1.93303761E-05    -1.11697644E-06 Jf  6.82965459E+00
    -4.39832801E-06    -3.90394318E-06    -6.05281554E-07     4.49969913E-06
    -1.31203287E-06     3.44659319E-07     1.59548941E-06    -1.39664756E-06
    -6.68951838E-07     1.64381367E-07     8.52967509E-07     3.80569522E-07
    -1.27536936E-06    -5.14251863E-08     9.66617599E-07     1.94117711E-08
    -3.63378872E-08     5.66311002E-07    -4.63000204E-07    -2.47709208E-08
     4.53711513E-07     7.73309551E-08    -1.56322600E-09    -1.45977217E-07
     5.44267763E-09     3.98779462E-09    -1.19886125E-06    -8.23725847E-06
     3.60897530E-06     5.33783029E-06    -1.55916925E-06     2.11814515E-07
     9.11908189E-06     2.11893976E-06    -3.08011875E-06     4.12465052E-07
     2.09987145E-06    -1.77956291E-06    -7.60330938E-07     3.50134400E-07
    -5.28595038E-07     1.06020615E-07    -3.03502085E-08     2.72993756E-06
    -2.20578480E-06     3.48573166E-07     2.21597245E-06    -3.84929736E-07
    -3.93565673E-10     1.17653283E-07    -1.52385952E-08     4.07976080E-09

                      Energy (a.u.) : -14.666440311781738
                       Error (a.u.) : 1.7043741527109822E-004
                    Variance (a.u.) : 2.9048912524292782E-002

 Writing parameters to correlation.out.4.

 Criterion for convergence satisfied.


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

 ====================================
 PERFORMING POST-FIT VMC CALCULATION.
 ====================================


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  1.9600E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  50.7427
 Acceptance ratio <levels 1-2>     (%)  =  49.8286
 Diffusion constant           (Bohr^2)  = 6.0756E-02
 Correlation time              (steps)  = 4.1919E+00 +- 3.0523E-02
 Efficiency               (au^-2 s^-1)  = 3.1621E+05
 No. of VMC steps per MPI process       = 250000

  Block average energies (au)

  Total energy                       (au) =         -14.666693910934
  Standard error                        +/-           0.000172148229

  Kinetic energy KEI (used in Total) (au) =          14.733791673875
  Standard error                        +/-           0.020091747017

  Kinetic energy TI                  (au) =          14.696199514396
  Standard error                        +/-           0.010843418522

  Kinetic energy FISQ                (au) =          14.658607354917
  Standard error                        +/-           0.008327849808

  Potential energy                   (au) =         -29.400485584809
  Standard error                        +/-           0.020077332702

  e-e interaction                    (au) =           4.373269393971
  Standard error                        +/-           0.001961866282

  e-n interaction                    (au) =         -33.773754978780
  Standard error                        +/-           0.020700035731

  Variance of local energy           (au) =           0.029631779936
  Standard error                        +/-           0.000201095209

  Maximum distance from origin       (au) =          11.537185850500


 Time taken in block    : : :       25.4602 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -14.666693910934 +/- 0.000172148229      No correction
 -14.666693910934 +/- 0.000352458720      Correlation time method
 -14.666693910934 +/- 0.000360427162      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.029631779936

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


 Total CASINO CPU time  : : :     4028.9001 s
 Total CASINO real time : : :     4042.8333 s


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2026/07/11 20:28:08.589

Job finished: Сб 11 июл 2026 20:28:08 +07
