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                     The Cambridge Quantum Monte Carlo Code
               CASINO v2.13.429 [Mike Towler] (11 November 2014)

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

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

                     CASINO web page: vallico.net/casinoqmc

                      Current contact: mdt26 at cam.ac.uk

 ------------------------------------------------------------------------------
 Started 2016/03/03 09:05:15.066

 Running in parallel using 24 MPI processes.

 Using shared memory within nodes. Ranks of processes on node 1:
  0  1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23

 General input parameters
 ========================
 NEU (num up spin electrons)              :  53
 NED (num down spin electrons)            :  53
 RUNTYPE (type of run)                    :  vmc
 PSI_S  (form for [anti]symmetrizing wfn) :  slater
 ATOM_BASIS_TYPE (atom-centred orb basis) :  blip
 INTERACTION (interaction type)           :  ewald
 TESTRUN (read input data,print and stop) :  F
 PERIODIC                                 :  T
 NPCELLS (num primitive cells)            :  1
 COMPLEX_WF (complex Slater wave fn.)     :  F
 NEIGHPRINT (neighbour analysis)          :  0
 USE_JASTROW (use Jastrow factor)         :  T
 BACKFLOW (use backflow corrections)      :  F
 DBARRC (DBAR recalculation period)       :  100000
 NON_LOCAL_GRID (NL integration grid)     :  4
 E_OFFSET (energy offset)                 :  0.0000
 ESUPERCELL                               :  F
 WRITE_BINARY_BLIPS (create bwfn.data.bin):  T
 CONV_BINARY_BLIPS (blip b1 --> bin)      :  F
 SPARSE                                   :  F
 CHECKPOINT (checkpointing level)         :  1
 CHECKPOINT_NCPU (chkpnt group size)      :  24
 CON_LOC (Dir to read/write config.*)     :  ./
 RELATIVISTIC                             :  F

 VMC input parameters
 ====================
 NEWRUN (start new run)                   :  T
 VMC_METHOD (choice of VMC algorithm)     :  1
 DTVMC (VMC timestep)                     :  1.0000E-01
 OPT_DTVMC (VMC timestep optimization)    :  1
 BLOCK_TIME (time per block in sec.)      :  1.080000E+03
 VMC_NSTEP (num VMC steps)                :  1000000
 VMC_NCONFIG_WRITE (num configs to write) :  0
 VMC_EQUIL_NSTEP (num equil steps)        :  50000
 VMC_DECORR_PERIOD (length of inner loop) :  0 (automatic)
 VMC_AVE_PERIOD (hist reduction factor)   :  10
 VMC_SAMPLING                             :  standard
 MAKEMOVIE                                :  F
 FORCES                                   :  F

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

 Number of diffusion types : 1

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

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

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

 Initialize random number generator
 ==================================
 Generator                                 :  RANLUX
 RANLUX luxury level                       :  3
 p value                                   :  223
 Value of random seed on node 0            :  25

 Initialized from integer value of random_seed in input.

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

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

 Reading nonlocalized blip wave function and associated data
 ===========================================================
 Reading old-format binary data file bwfn.data.b1.

 Title:
 Generating code                           : PWSCF
 Method                                    : DFT
 DFT functional                            : unknown
 Pseudopotential type                      : unknown
 Plane-wave cutoff (au)                    : 150.000

 Number of k points                        : 1
 Max # bands per k point                   : 64
 Blip grid                                 : 72 by 135 by 512
 Non-spin-polarized orbital data.

 DFT energy and components (au per primitive cell):
 Total energy                              : -658.2893268572
 Kinetic energy                            : 537.9230324773
 Local potential energy                    : -3725.9031662708
 Non-local potential energy                : -245.0815866101
 Electron-electron energy                  : 1748.1960399445
 Ion-ion energy                            : 1108.4295969383

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

 Single determinant :

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

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

 Ion type 1, atomic no 29, file=cu_pp.data
 Title:  Converted Pseudopotential in REAL space for Cu

 Number of grid points                   :  1163
 Pseudo-charge                           :  19.0
 Local cutoff radius (au)                :  1.112075
 Non-local cutoff radius (au)            :  0.814018
 Local potential angular momentum        :  2
 Deviation from z/r at cutoff radius     :  0.9085027354E-05
 Non-local potential angular momentum    :  0
 Deviation from vlocal at cutoff radius  :  0.9733154375E-05
 Non-local potential angular momentum    :  1
 Deviation from vlocal at cutoff radius  :  0.4094223574E-05

 Ion type 2, atomic no 29, file=cu2_pp.data
 Title:  Copper, fhi98PP, l=3 local

 Number of grid points                   :  526
 Pseudo-charge                           :  11.0
 Local cutoff radius (au)                :  3.386800
 Non-local cutoff radius (au)            :  2.292143
 Local potential angular momentum        :  3
 Deviation from z/r at cutoff radius     :  0.2986499131E-05
 Non-local potential angular momentum    :  0
 Deviation from vlocal at cutoff radius  :  0.0000000000E+00
 Non-local potential angular momentum    :  1
 Deviation from vlocal at cutoff radius  :  0.0000000000E+00
 Non-local potential angular momentum    :  2
 Deviation from vlocal at cutoff radius  :  0.0000000000E+00

 Ion type 3, atomic no 1, file=h_pp.data
 Title:  Hydrogen, fhi98PP, l=0 local

 Number of grid points                   :  388
 Pseudo-charge                           :  1.0
 Local cutoff radius (au)                :  0.599059
 Non-local cutoff radius (au)            :  0.006250
 Local potential angular momentum        :  0
 Deviation from z/r at cutoff radius     :  0.1573760020E-06

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

 Simulation cell : 2D periodic (supercell geometry)
 Primitive cells : 1 x 1 = 1

 Primitive cell lattice vectors (au)
 ------------------------------------------------------------------
               4.823765935898     0.000000000000     0.000000000000
              -4.823834154917     8.355122797353     0.000000000000

 Primitive cell reciprocal lattice vectors (au)
 ------------------------------------------------------------------
               1.302547717007     0.752026549232     0.000000000000
               0.000000000000     0.752015914017     0.000000000000

 Simulation cell lattice vectors (au)
 ------------------------------------------------------------------
               4.823765935898     0.000000000000     0.000000000000
              -4.823834154917     8.355122797353     0.000000000000

 Simulation cell reciprocal lattice vectors (au)
 ------------------------------------------------------------------
               1.302547717007     0.752026549232     0.000000000000
               0.000000000000     0.752015914017     0.000000000000

 Radius of circle inscribed in Wigner-Seitz cell 0.241188296795E+01


 Atom Atno  Type  Position (fractional)            Position (Cartesian au)
 ------------------------------------------------------------------------------
    1  29   1     0.0000     0.0000     0.0000     0.0000     0.0000    17.9088
    2  29   1     0.0000     0.5000     0.0000    -2.4119     4.1776    17.9088
    3  29   2     0.6667     0.1667     0.0000     2.4119     1.3925    14.0103
    4  29   2     0.6667     0.6667     0.0000     0.0000     5.5701    14.0103
    5  29   2     0.3333     0.3333     0.0000     0.0000     2.7850    10.0796
    6  29   2     0.3333     0.8333     0.0000    -2.4119     6.9626    10.0796
    7  29   2     0.0000     0.0000     0.0000     0.0000     0.0000     6.1414
    8  29   2     0.0000     0.5000     0.0000    -2.4119     4.1776     6.1414
    9   1   3     0.5839     0.0839     0.0000     2.4119     0.7007    30.1920
   10   1   3     0.4161    -0.0839     0.0000     2.4119    -0.7007    30.1920

 Crystal does not appear to have inversion symmetry.

 Neighbour analysis turned off (NEIGHPRINT==0).

 Warning: [BWFDET_SETUP] The atomic coordinates in your blip file should be
 close to the centre of the cell defined by the lattice vectors with the
 origin as one of its vertices.  The problem is in the direction of the third
 lattice vector.


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

 Periodicity : 2
 Real blip orbitals will be used.

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

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

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

 INSULATING GROUND STATE DETECTED
 No. of doubly occupied bands at each k point: 53

 Detailed band-occupancy information
 -----------------------------------
 K POINT 1  [(  0.000000,  0.000000,  0.000000)  -> BZ edge]
 Spin 1:
 Bands occupied at k: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44
 45 46 47 48 49 50 51 52 53
 Highest occupied band energy: 8.854935365482151E-002
 Bands unoccupied at k: 54 55 56 57 58 59 60 61 62 63 64
 Lowest unoccupied band energy: 0.109558822959146
 Spin 2:
 Bands occupied at k: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44
 45 46 47 48 49 50 51 52 53
 Highest occupied band energy: 8.854935365482151E-002
 Bands unoccupied at k: 54 55 56 57 58 59 60 61 62 63 64
 Lowest unoccupied band energy: 0.109558822959146

 Expectation values
 ==================
 Requested expectation values:
 - structure factor

 No pre-existing expval.data file found.

 Generating new set of G vectors using cutoff of 2.5000 au.

 Size of raw grid of G vectors
 (only the vectors within the cutoff will be used)
  n1 = 5
  n2 = 8

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

 Setup 2D Ewald interaction.

 No. of G in reciprocal space sum  :  16
 No. of vectors in real space sum  :  15
 Maximum |G|^2 (au)                :  0.24811952E+00
 Gamma^(1/2) = Gaussian half-width :  3.78043443E-01
 Electron self-image term (au)     :  -0.582308701542429

 Evaluation of lattice-dependent constants for finite-size correction
 ====================================================================
 Please check that the following quadratic extrapolation of C to alpha=0 looks
 reasonable.  [See Eqs. (56) and (59) of Phys. Rev. B 78, 125106 (2008) for
 the definition of C in 3D and 2D, resectively.]
 ===================================================
          alpha                     C
 ---------------------------------------------------
    4.0090291358730934E-04    4.2484105310466953E+00
    6.4144466173969491E-05    4.2482901064250456E+00
    1.6036116543492373E-05    4.2482877295023869E+00
 ---------------------------------------------------
    0.0000000000000000E+00    4.2482877608945406E+00
 ===================================================

 Ionic repulsion energy (au/primitive cell)
 ==========================================
 EIONION from file  : 1108.429596938310
 Calculated EIONION : -5443.436808675243

 Difference         : 6551.866405613553

 Calculated nuclear repulsion energy differs from value in bwfn.data. This is
 probably because the orbital-generating code used 3D periodicity to simulate
 the system, while CASINO is using 2D periodicity.   However, if this is not
 the case and the difference between the numbers above is large, you should
 investigate this problem.

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

 Title:

 Truncation order                   :  3

 U term:
  SET 1
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Expansion order (N_u)            :  6
   Spin dependence                  :  1
   Cutoff             (optimizable) :  2.411880556066000E+00
   alpha_0,1          (optimizable) :  1.481684026934625E-02
   alpha_2,1          (optimizable) :  6.921357468883807E-03
   alpha_3,1          (optimizable) : -1.153113164457123E-02
   alpha_4,1          (optimizable) :  1.801710343100265E-02
   alpha_5,1          (optimizable) : -1.175119648981224E-02
   alpha_6,1          (optimizable) :  2.963389403910141E-03
   alpha_0,2          (optimizable) :  2.141966253549343E-02
   alpha_2,2          (optimizable) :  1.656999470464818E-02
   alpha_3,2          (optimizable) : -8.558821218972395E-03
   alpha_4,2          (optimizable) :  4.519831914019692E-03
   alpha_5,2          (optimizable) : -1.096127956432820E-03
   alpha_6,2          (optimizable) :  1.209503781185231E-04
   No. of parameters in set         :  12
   (In addition to the cutoff length.)

 Chi term:
  Number of sets                    :  3
  SET 1:
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Number of atoms in set           :  2
   The atoms are:
    1    2
   Electron-nucleus cusp not imposed in Jastrow
   Expansion order (N_chi)          :  6
   Spin dependence                  :  0
   Cutoff             (optimizable) :  2.411880556066000E+00
   beta_0,1,1         (optimizable) : -1.098749615584130E-01
   beta_2,1,1         (optimizable) : -1.594500443555092E-02
   beta_3,1,1         (optimizable) : -1.777408135308120E-01
   beta_4,1,1         (optimizable) :  3.716711569795330E-01
   beta_5,1,1         (optimizable) : -2.553704996532800E-01
   beta_6,1,1         (optimizable) :  5.133808172380203E-02
   No. of parameters in set         :  6
   (In addition to the cutoff length.)
  SET 2:
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Number of atoms in set           :  6
   The atoms are:
    3    4    5    6    7    8
   Electron-nucleus cusp not imposed in Jastrow
   Expansion order (N_chi)          :  6
   Spin dependence                  :  0
   Cutoff             (optimizable) :  2.411880556066000E+00
   beta_0,1,2         (optimizable) : -2.570454912165076E-02
   beta_2,1,2         (optimizable) : -6.155577541933346E-02
   beta_3,1,2         (optimizable) :  1.697578458885410E-01
   beta_4,1,2         (optimizable) : -2.063349595417520E-01
   beta_5,1,2         (optimizable) :  1.194202797379660E-01
   beta_6,1,2         (optimizable) : -2.795592757940784E-02
   No. of parameters in set         :  6
   (In addition to the cutoff length.)
  SET 3:
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Number of atoms in set           :  2
   The atoms are:
    9   10
   Electron-nucleus cusp not imposed in Jastrow
   Expansion order (N_chi)          :  6
   Spin dependence                  :  0
   Cutoff             (optimizable) :  2.411880556066000E+00
   beta_0,1,3         (optimizable) : -1.845262554703384E-03
   beta_2,1,3         (optimizable) : -3.506928886607188E-02
   beta_3,1,3         (optimizable) :  9.139430576359771E-02
   beta_4,1,3         (optimizable) : -1.377260304319430E-01
   beta_5,1,3         (optimizable) :  9.133925312745034E-02
   beta_6,1,3         (optimizable) : -2.380962109591551E-02
   No. of parameters in set         :  6
   (In addition to the cutoff length.)

 F term:
  Number of sets                    :  3
  SET 1:
   Number of atoms in set           :  2
   The atoms are:
    1    2
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  2
   Expansion order (N_f_ee)         :  2
   Spin dependence                       :  1
   Cutoff             (optimizable) :  1.205940278033000E+00
   gamma_1,1,0,1,1    (optimizable) :  1.269087521304823E-02
   gamma_2,1,0,1,1    (optimizable) :  6.265480968909940E-01
   gamma_2,2,0,1,1    (optimizable) : -8.503610032241330E-01
   gamma_0,0,2,1,1    (optimizable) :  7.074921627993463E-02
   gamma_1,0,2,1,1    (optimizable) : -1.287773653962750E-01
   gamma_1,1,2,1,1    (optimizable) :  9.581186345865680E-01
   gamma_2,1,2,1,1    (optimizable) : -7.157337823188420E-01
   gamma_2,2,2,1,1    (optimizable) :  1.135325326570050E+00
   gamma_1,1,0,2,1    (optimizable) :  1.376716121122860E-01
   gamma_2,1,0,2,1    (optimizable) :  1.193328383108080E+00
   gamma_2,2,0,2,1    (optimizable) : -1.685192911452120E+00
   gamma_0,0,2,2,1    (optimizable) : -4.315772839114384E-02
   gamma_1,0,2,2,1    (optimizable) : -1.089399656681540E-01
   gamma_1,1,2,2,1    (optimizable) :  3.249189574467780E+00
   gamma_2,1,2,2,1    (optimizable) : -2.008623028530250E+00
   gamma_2,2,2,2,1    (optimizable) :  1.757391025103220E+00
   No. of parameters in set         :  16
   (In addition to the cutoff length.)
  SET 2:
   Number of atoms in set           :  6
   The atoms are:
    3    4    5    6    7    8
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  2
   Expansion order (N_f_ee)         :  2
   Spin dependence                       :  1
   Cutoff             (optimizable) :  1.205940278033000E+00
   gamma_1,1,0,1,2    (optimizable) :  3.260878815230810E-01
   gamma_2,1,0,1,2    (optimizable) :  1.942283490780950E+00
   gamma_2,2,0,1,2    (optimizable) : -3.688162526991260E+00
   gamma_0,0,2,1,2    (optimizable) : -1.438301253352290E-01
   gamma_1,0,2,1,2    (optimizable) : -2.202158515536220E-01
   gamma_1,1,2,1,2    (optimizable) :  5.262147063430940E+00
   gamma_2,1,2,1,2    (optimizable) : -2.642175116801820E+00
   gamma_2,2,2,1,2    (optimizable) :  3.823176816712050E+00
   gamma_1,1,0,2,2    (optimizable) : -1.976287205842200E-01
   gamma_2,1,0,2,2    (optimizable) : -2.797508557910020E+00
   gamma_2,2,0,2,2    (optimizable) :  1.361981282620970E+00
   gamma_0,0,2,2,2    (optimizable) : -4.875942979052960E-01
   gamma_1,0,2,2,2    (optimizable) :  5.391184006733190E-01
   gamma_1,1,2,2,2    (optimizable) : -5.554198756046500E+00
   gamma_2,1,2,2,2    (optimizable) :  2.714972618844530E+00
   gamma_2,2,2,2,2    (optimizable) : -1.500861810647130E+00
   No. of parameters in set         :  16
   (In addition to the cutoff length.)
  SET 3:
   Number of atoms in set           :  2
   The atoms are:
    9   10
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  2
   Expansion order (N_f_ee)         :  2
   Spin dependence                       :  1
   Cutoff             (optimizable) :  1.205940278033000E+00
   gamma_1,1,0,1,3    (optimizable) :  0.000000000000000E+00
   gamma_2,1,0,1,3    (optimizable) :  0.000000000000000E+00
   gamma_2,2,0,1,3    (optimizable) :  0.000000000000000E+00
   gamma_0,0,2,1,3    (optimizable) :  0.000000000000000E+00
   gamma_1,0,2,1,3    (optimizable) :  0.000000000000000E+00
   gamma_1,1,2,1,3    (optimizable) :  0.000000000000000E+00
   gamma_2,1,2,1,3    (optimizable) :  0.000000000000000E+00
   gamma_2,2,2,1,3    (optimizable) :  0.000000000000000E+00
   gamma_1,1,0,2,3    (optimizable) :  6.851894764574676E-02
   gamma_2,1,0,2,3    (optimizable) :  9.853790708527650E-01
   gamma_2,2,0,2,3    (optimizable) : -2.646295743964140E+00
   gamma_0,0,2,2,3    (optimizable) : -7.165510462122390E-01
   gamma_1,0,2,2,3    (optimizable) :  1.771559079068980E+00
   gamma_1,1,2,2,3    (optimizable) :  1.576381930003100E+01
   gamma_2,1,2,2,3    (optimizable) : -1.171437020982830E+01
   gamma_2,2,2,2,3    (optimizable) :  1.495234153075330E+01
   No. of parameters in set         :  16
   (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.

 Finite-size correction to the kinetic energy
 ============================================

 Calculating kinetic energy correction for particles of type 1.
   Parameter a in model for u(k) : 0.190814088401696
   Parameter b in model for u(k) : 0.211538591178593
   Correction to KE (a.u.)       : 3.366793959772738E-002
 Calculating kinetic energy correction for particles of type 2.
   Parameter a in model for u(k) : 0.190814088401696
   Parameter b in model for u(k) : 0.211538591178593
   Correction to KE (a.u.)       : 3.366793959772738E-002

 Total KE correction (a.u. per prim. cell)  : 6.733587919545476E-002

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

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

 Ion type            :  3
 Non-local grid no.  :  4
 Lexact              :  5
 Number of points    :  12

 Shared memory
 =============

 Maximum shared memory required : 4220251776 bytes = 4.220251776E+3 MB
 (BG_SHAREDMEMSIZE via --user.shmemsize on Blue Gene machines)


 Setup complete.

 Time taken in setup    : : :       39.3280

 ====================================
 PERFORMING A SINGLE VMC CALCULATION.
 ====================================


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

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


 Running VMC equilibration (50000 moves).
  Performing timestep optimization.
  [CPU time: 1m elapsed, 2m15s remaining]

Job finished: Thu Mar  3 09:07:19 CET 2016
