hybrid DFT for bulk

sh ke san... at gmail.com
Thu Jul 17 21:04:13 CEST 2008


Hello, Dear All,

Has anyone done a hybrid DFT, like pbe0, calculation for bulks, like Au?
I did pbe0 and b3lyp calculations for bulk Au with a 4-atom unit cell
but the result
is a mess. Can anyone help?

.inp file:

  METHOD Quickstep
  &DFT
#
#   LSD
#   UKS F
#   ROKS F
#   MULTIPLICITY 0
#   PLUS_U_METHOD
#   CHARGE 0
#
    BASIS_SET_FILE_NAME ../BASIS_SET
    POTENTIAL_FILE_NAME ../POTENTIAL
    &MGRID
      CUTOFF 200
      REL_CUTOFF 50
    &END MGRID
    &QS
      METHOD GPW
    &END QS
    &POISSON
      PERIODIC XYZ
      PSOLVER PERIODIC
    &END POISSON
    &SCF
#     &OT on
#      PRECONDITIONER FULL_ALL
#      MINIMIZER DIIS
#     &END OT
      ADDED_MOS 21
      MIXING 0.1
      SMEAR 0.1
      MAX_DIIS 5
      EPS_SCF 1.0E-6
      SCF_GUESS ATOMIC
      MAX_SCF 100
    &END SCF
#   &XC
#     &XC_FUNCTIONAL
#       &BECKE88
#         SCALE_X 0.95238
#       &END
#       &BECKE88_LR
#         OMEGA 0.33
#         SCALE_X -0.94979
#       &END
#       &LYP
#         SCALE_C 1.0
#       &END
#       &XALPHA
#         SCALE_X -0.13590
#       &END
#     &END XC_FUNCTIONAL
#     &HF
#      &SCREENING
#        EPS_SCHWARZ 1.0E-10
#        EPS_BOX 1.0E-10
#      &END
#      &MEMORY
#        MAX_MEMORY 500
#      &END
#      &INTERACTION_POTENTIAL
#        POTENTIAL_TYPE MIX_CL
#        OMEGA 0.33
#        SCALE_LONGRANGE 0.94979
#        SCALE_COULOMB 0.18352
#      &END
#     &END
#   &END XC
#
#   &XC
#     &XC_FUNCTIONAL Pade
#     &END XC_FUNCTIONAL
#   &END XC
#
#   &XC
#      &XC_FUNCTIONAL NONE
#      &END XC_FUNCTIONAL
#      &HF
#        &SCREENING
#          EPS_SCHWARZ 1.0E-6
#          EPS_BOX 1.0E-6
#          SCREEN_P_FORCES TRUE
#        &END
#        &MEMORY
#          MAX_MEMORY  2000
#        &END
#        &PERIODIC
#          NUMBER_OF_SHELLS 2
#        &END
#      &END
#   &END XC
#
    &XC
      &XC_FUNCTIONAL PBE0
      &END XC_FUNCTIONAL
      &HF
        &SCREENING
          EPS_SCHWARZ 1.0E-10
          EPS_BOX 1.0E-10
        &END
        &MEMORY
          MAX_MEMORY  2000
        &END
        &PERIODIC
          NUMBER_OF_SHELLS 4
        &END
      &END
    &END XC
#
  &END DFT
  &SUBSYS
    &CELL
      ABC 4.08 4.08 4.08
      UNIT ANGSTROM
      PERIODIC XYZ
    &END CELL
    &COORD
      Au 0.00  0.00  0.00
      Au 2.04  2.04  0.00
      Au 0.00  2.04  2.04
      Au 2.04  0.00  2.04
    &END COORD
    &KIND Au
      BASIS_SET TZ-GTH
      POTENTIAL GTH-PADE-q11
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT Au4-rCAM-B3LYP
  PRINT_LEVEL MEDIUM
  RUN_TYPE ENERGY_FORCE
&END GLOBAL

Output:


 CELL| Volume [ANGSTROM**3]:                                              67.917
 CELL| Vector a [ANGSTROM]:       4.080     0.000     0.000    |a| =       4.080
 CELL| Vector b [ANGSTROM]:       0.000     4.080     0.000    |b| =       4.080
 CELL| Vector c [ANGSTROM]:       0.000     0.000     4.080    |c| =       4.080
 CELL| Angle (b,c) [degree]:                                              90.000
 CELL| Angle (a,c) [degree]:                                              90.000
 CELL| Angle (a,b) [degree]:                                              90.000
 CELL| Grid size for subcell generation                                    2.000

 CELL_REF| Volume [ANGSTROM**3]:                                          67.917
 CELL_REF| Vector a [ANGSTROM     4.080     0.000     0.000    |a| =       4.080
 CELL_REF| Vector b [ANGSTROM     0.000     4.080     0.000    |b| =       4.080
 CELL_REF| Vector c [ANGSTROM     0.000     0.000     4.080    |c| =       4.080
 CELL_REF| Angle (b,c) [degree]:                                          90.000
 CELL_REF| Angle (a,c) [degree]:                                          90.000
 CELL_REF| Angle (a,b) [degree]:                                          90.000
 CELL_REF| Grid size for subcell generation                                2.000

 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.
 GENERATE|  Number of Bonds generated:                                         0
 GENERATE|  Preliminary Number of Bends generated:                             0
 GENERATE|  Number of Bends generated:                                         0
 GENERATE|  Number of UB generated:                                            0
 GENERATE|  Preliminary Number of Torsions generated:                          0
 GENERATE|  Number of Torsions generated:                                      0
 GENERATE|  Number of Impropers generated:                                     0
 GENERATE|  Number of 1-4 interactions generated:                              0

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
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 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K Developers Group (2000 - 2008)           **
 **                                                                           **
 *******************************************************************************

 DFT| Spin restricted Kohn-Sham (RKS) calculation                            RKS
 DFT| Multiplicity                                                             1
 DFT| Number of spin states                                                    1
 DFT| Charge                                                                   0
 DFT| Self-interaction correction (SIC)                                       NO
 DFT| Cutoffs: density                                              1.000000E-10
 DFT|          gradient                                             1.000000E-10
 DFT|          tau                                                  1.000000E-10
 DFT|          cutoff_smoothing_range                               0.000000E+00
 DFT| XC density smoothing                                                  NONE
 DFT| XC derivatives                                                          PW
 FUNCTIONAL| ROUTINE=NEW
 FUNCTIONAL| PBE:
 FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996)sx=0.750sc=1.000{spin unpolarized}

 QS| Method:                                                                 GPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    4
 QS| Density cutoff [a.u.]:                                                100.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               100.0
 QS|                           2) grid level                                33.3
 QS|                           3) grid level                                11.1
 QS|                           4) grid level                                 3.7
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        25.0
 QS| Consistent realspace mapping and integration
 QS| Interaction thresholds: eps_pgf_orb:                                1.0E-05
 QS|                         eps_core_charge:                            1.0E-12
 QS|                         eps_rho_gspace:                             1.0E-10
 QS|                         eps_rho_rspace:                             1.0E-10
 QS|                         eps_gvg_rspace:                             1.0E-05
 QS|                         eps_ppl:                                    1.0E-12
 QS|                         eps_ppnl:                                   1.0E-12


 ATOMIC KIND INFORMATION

  1. Atomic kind: Au                                    Number of atoms:       4

     Orbital basis set information for                                    TZ-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               9
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   30
       Number of spherical basis functions:                                   27

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    1s                3.333000      -0.080134
                                                         1.582000      -0.011241
                                                         0.751400       0.299230
                                                         0.356800       0.050051
                                                         0.169400      -0.217386
                                                         0.080400      -0.024288

                          1       2    2s                3.333000      -0.049826
                                                         1.582000       0.059507
                                                         0.751400       0.004056
                                                         0.356800      -0.118323
                                                         0.169400       0.210429
                                                         0.080400       0.019545

                          1       3    3s                3.333000      -0.056294
                                                         1.582000       0.202005
                                                         0.751400      -0.364740
                                                         0.356800       0.208251
                                                         0.169400      -0.050262
                                                         0.080400       0.112031

                          1       4    2px               3.333000       0.185749
                                                         1.582000      -0.156946
                                                         0.751400       0.001213
                                                         0.356800      -0.083225
                                                         0.169400       0.090377
                                                         0.080400       0.037129
                          1       4    2py               3.333000       0.185749
                                                         1.582000      -0.156946
                                                         0.751400       0.001213
                                                         0.356800      -0.083225
                                                         0.169400       0.090377
                                                         0.080400       0.037129
                          1       4    2pz               3.333000       0.185749
                                                         1.582000      -0.156946
                                                         0.751400       0.001213
                                                         0.356800      -0.083225
                                                         0.169400       0.090377
                                                         0.080400       0.037129

                          1       5    3px               3.333000       0.215585
                                                         1.582000      -0.040752
                                                         0.751400      -0.221265
                                                         0.356800      -0.108388
                                                         0.169400       0.222686
                                                         0.080400      -0.009382
                          1       5    3py               3.333000       0.215585
                                                         1.582000      -0.040752
                                                         0.751400      -0.221265
                                                         0.356800      -0.108388
                                                         0.169400       0.222686
                                                         0.080400      -0.009382
                          1       5    3pz               3.333000       0.215585
                                                         1.582000      -0.040752
                                                         0.751400      -0.221265
                                                         0.356800      -0.108388
                                                         0.169400       0.222686
                                                         0.080400      -0.009382

                          1       6    4px               3.333000      -0.932726
                                                         1.582000       1.865954
                                                         0.751400      -1.908027
                                                         0.356800       0.834389
                                                         0.169400      -0.133385
                                                         0.080400       0.057497
                          1       6    4py               3.333000      -0.932726
                                                         1.582000       1.865954
                                                         0.751400      -1.908027
                                                         0.356800       0.834389
                                                         0.169400      -0.133385
                                                         0.080400       0.057497
                          1       6    4pz               3.333000      -0.932726
                                                         1.582000       1.865954
                                                         0.751400      -1.908027
                                                         0.356800       0.834389
                                                         0.169400      -0.133385
                                                         0.080400       0.057497

                          1       7    3dx2              3.333000      -0.156768
                                                         1.582000       1.230613
                                                         0.751400       0.395441
                                                         0.356800       0.076280
                                                         0.169400       0.013062
                                                         0.080400       0.000387
                          1       7    3dxy              3.333000      -0.271530
                                                         1.582000       2.131484
                                                         0.751400       0.684924
                                                         0.356800       0.132122
                                                         0.169400       0.022624
                                                         0.080400       0.000671
                          1       7    3dxz              3.333000      -0.271530
                                                         1.582000       2.131484
                                                         0.751400       0.684924
                                                         0.356800       0.132122
                                                         0.169400       0.022624
                                                         0.080400       0.000671
                          1       7    3dy2              3.333000      -0.156768
                                                         1.582000       1.230613
                                                         0.751400       0.395441
                                                         0.356800       0.076280
                                                         0.169400       0.013062
                                                         0.080400       0.000387
                          1       7    3dyz              3.333000      -0.271530
                                                         1.582000       2.131484
                                                         0.751400       0.684924
                                                         0.356800       0.132122
                                                         0.169400       0.022624
                                                         0.080400       0.000671
                          1       7    3dz2              3.333000      -0.156768
                                                         1.582000       1.230613
                                                         0.751400       0.395441
                                                         0.356800       0.076280
                                                         0.169400       0.013062
                                                         0.080400       0.000387

                          1       8    4dx2              3.333000      -0.043443
                                                         1.582000       1.221654
                                                         0.751400       0.460179
                                                         0.356800       0.089651
                                                         0.169400      -0.003767
                                                         0.080400      -0.009398
                          1       8    4dxy              3.333000      -0.075245
                                                         1.582000       2.115966
                                                         0.751400       0.797054
                                                         0.356800       0.155280
                                                         0.169400      -0.006525
                                                         0.080400      -0.016278
                          1       8    4dxz              3.333000      -0.075245
                                                         1.582000       2.115966
                                                         0.751400       0.797054
                                                         0.356800       0.155280
                                                         0.169400      -0.006525
                                                         0.080400      -0.016278
                          1       8    4dy2              3.333000      -0.043443
                                                         1.582000       1.221654
                                                         0.751400       0.460179
                                                         0.356800       0.089651
                                                         0.169400      -0.003767
                                                         0.080400      -0.009398
                          1       8    4dyz              3.333000      -0.075245
                                                         1.582000       2.115966
                                                         0.751400       0.797054
                                                         0.356800       0.155280
                                                         0.169400      -0.006525
                                                         0.080400      -0.016278
                          1       8    4dz2              3.333000      -0.043443
                                                         1.582000       1.221654
                                                         0.751400       0.460179
                                                         0.356800       0.089651
                                                         0.169400      -0.003767
                                                         0.080400      -0.009398

                          1       9    5dx2              3.333000      -0.247109
                                                         1.582000       1.222159
                                                         0.751400       0.269101
                                                         0.356800       0.056615
                                                         0.169400       0.049918
                                                         0.080400      -0.008724
                          1       9    5dxy              3.333000      -0.428005
                                                         1.582000       2.116842
                                                         0.751400       0.466096
                                                         0.356800       0.098060
                                                         0.169400       0.086461
                                                         0.080400      -0.015111
                          1       9    5dxz              3.333000      -0.428005
                                                         1.582000       2.116842
                                                         0.751400       0.466096
                                                         0.356800       0.098060
                                                         0.169400       0.086461
                                                         0.080400      -0.015111
                          1       9    5dy2              3.333000      -0.247109
                                                         1.582000       1.222159
                                                         0.751400       0.269101
                                                         0.356800       0.056615
                                                         0.169400       0.049918
                                                         0.080400      -0.008724
                          1       9    5dyz              3.333000      -0.428005
                                                         1.582000       2.116842
                                                         0.751400       0.466096
                                                         0.356800       0.098060
                                                         0.169400       0.086461
                                                         0.080400      -0.015111
                          1       9    5dz2              3.333000      -0.247109
                                                         1.582000       1.222159
                                                         0.751400       0.269101
                                                         0.356800       0.056615
                                                         0.169400       0.049918
                                                         0.080400      -0.008724

     Potential information for                                      GTH-PADE-q11

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               1.436369
       Electronic configuration (s p d ...):                           1   0  10

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.590000   11.604428

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.521180    2.538614   -1.046137
                                   -1.046137    2.701113
                   1    0.630613    0.394853   -0.869592
                                   -0.869592    2.057831
                   2    0.440706   -4.719070    0.727771
                                    0.727771   -1.650429


 MOLECULE KIND INFORMATION

     1. Molecule kind: Au1         Atomic kind name:   Au      Atom label:   Au
        Automatic name: T                             Number of molecules:     1

     2. Molecule kind: Au2         Atomic kind name:   Au      Atom label:   Au
        Automatic name: T                             Number of molecules:     1

     3. Molecule kind: Au3         Atomic kind name:   Au      Atom label:   Au
        Automatic name: T                             Number of molecules:     1

     4. Molecule kind: Au4         Atomic kind name:   Au      Atom label:   Au
        Automatic name: T                             Number of molecules:     1


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   1
                             - Atoms:                                          4
                             - Shell sets:                                     4
                             - Shells:                                        36
                             - Primitive Cartesian functions:                 24
                             - Cartesian basis functions:                    120
                             - Spherical basis functions:                    108

  Maximum angular momentum of- Orbital basis functions:                        2
                             - Local part of the GTH pseudopotential:          0
                             - Non-local part of the GTH pseudopotential:      4


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN ANGSTROM

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

     1    1   Au   79    0.000000    0.000000    0.000000     11.00     196.9670
     2    1   Au   79    2.040000    2.040000    0.000000     11.00     196.9670
     3    1   Au   79    0.000000    2.040000    2.040000     11.00     196.9670
     4    1   Au   79    2.040000    0.000000    2.040000     11.00     196.9670



 Crystal Symmetry Information
       Point group of the primitive lattice:                        CUBIC system
                                                                symmorphic group
                                                              inversion symmetry
       The point group of the crystal is [Hermann-Mauguin] [INDEX=32]      m<3>m
                                         [Schoenflies]                        Oh
       Number of primitive cells:                                              4
       Total number of elements in the point group:                           48
       to sum up: (                                            5  1  1 25 48 32)

       List of the rotations:
                                   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


 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                             100
                        max_scf_history:                                       0
                        max_diis:                                              5
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-06
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        eps_jacobi:                                     0.00E+00
                        jacobi_threshold:                               1.00E-07
                        --------------------------------------------------------
                        p_mix:                                              0.10
                        G-space mixing a:                                   1.00
                        G-space mixing b:                                   0.00
                        work_syevx:                                         1.00
                        level_shift [a.u.]:                                 0.00
                        smear [a.u.]:                                       0.10
                        added MOs                                        21   21
                        --------------------------------------------------------
                        No outer SCF

 PW_GRID: Information for grid number                                          1
 PW_GRID:                         max spherical cutoff                100.0 a.u.
 PW_GRID:   Bounds   1            -18      17                Points:          36
 PW_GRID:   Bounds   2            -18      17                Points:          36
 PW_GRID:   Bounds   3            -18      17                Points:          36
 PW_GRID: Volume element (a.u.^3)  0.9824E-02     Volume (a.u.^3)       458.3287
 PW_GRID: Grid span                                                    FULLSPACE

 PW_GRID: Information for grid number                                          2
 PW_GRID:                         max spherical cutoff                 33.3 a.u.
 PW_GRID:   Bounds   1            -12      11                Points:          24
 PW_GRID:   Bounds   2            -12      11                Points:          24
 PW_GRID:   Bounds   3            -12      11                Points:          24
 PW_GRID: Volume element (a.u.^3)  0.3315E-01     Volume (a.u.^3)       458.3287
 PW_GRID: Grid span                                                    FULLSPACE

 PW_GRID: Information for grid number                                          3
 PW_GRID:                         max spherical cutoff                 11.1 a.u.
 PW_GRID:   Bounds   1             -6       5                Points:          12
 PW_GRID:   Bounds   2             -6       5                Points:          12
 PW_GRID:   Bounds   3             -6       5                Points:          12
 PW_GRID: Volume element (a.u.^3)  0.2652         Volume (a.u.^3)       458.3287
 PW_GRID: Grid span                                                    FULLSPACE

 PW_GRID: Information for grid number                                          4
 PW_GRID:                         max spherical cutoff                  3.7 a.u.
 PW_GRID:   Bounds   1             -4       3                Points:           8
 PW_GRID:   Bounds   2             -4       3                Points:           8
 PW_GRID:   Bounds   3             -4       3                Points:           8
 PW_GRID: Volume element (a.u.^3)  0.8952         Volume (a.u.^3)       458.3287
 PW_GRID: Grid span                                                    FULLSPACE

 RS_GRID: Information for grid number                                          1
 RS_GRID:   Bounds   1            -18      17                Points:          36
 RS_GRID:   Bounds   2            -18      17                Points:          36
 RS_GRID:   Bounds   3            -18      17                Points:          36

 RS_GRID: Information for grid number                                          2
 RS_GRID:   Bounds   1            -12      11                Points:          24
 RS_GRID:   Bounds   2            -12      11                Points:          24
 RS_GRID:   Bounds   3            -12      11                Points:          24

 RS_GRID: Information for grid number                                          3
 RS_GRID:   Bounds   1             -6       5                Points:          12
 RS_GRID:   Bounds   2             -6       5                Points:          12
 RS_GRID:   Bounds   3             -6       5                Points:          12

 RS_GRID: Information for grid number                                          4
 RS_GRID:   Bounds   1             -4       3                Points:           8
 RS_GRID:   Bounds   2             -4       3                Points:           8
 RS_GRID:   Bounds   3             -4       3                Points:           8

 2D_CM| distribution_2d cost model info
 2D_CM| molecular_distribution                                                NO
 2D_CM| account for symmetry                                                 YES
 2D_CM| cost model                                                 BLOCK SURFACE

 2D_MC| Monte Carlo annealing to optimize the distribution_2d
 2D_MC| Number of moves                                                   400000
 2D_MC| Number of annealing cycles                                            10
 2D_MC| Number of reduction steps per cycle                                    5
 2D_MC| Reduction factor per step                                   0.8000000000
 2D_MC| Termination tolerance                                       0.0200000000
 2D_MC| Maximum temperature                                         0.5000000000
 2D_MC| Swap probability                                            0.9000000000
 2D_MC| Number of processor rows                                               1
 2D_MC| Number of processor cols                                               1
 2D_MC| Number of elements                                                     4
 2D_MC| Cost of optimal distribution                                        7290
 2D_MC| Cost of found distribution                                          7290
 2D_MC| Difference in percent                                                  0


 DISTRIBUTION OF THE PARTICLES (ROWS)

  Process row   Number of particles      Number of matrix rows

            0                     4                         -1

          Sum                     4                         -1


 DISTRIBUTION OF THE PARTICLES (COLUMNS)

  Process col   Number of particles   Number of matrix columns

            0                     4                         -1

          Sum                     4                         -1


 DISTRIBUTION OF THE NEIGHBOR LISTS

  Process   Number of particle pairs   Number of matrix elements

        0                       1692                     1233468

      Sum                       1692                     1233468


 DISTRIBUTION OF THE OVERLAP MATRIX

  Process    Number of matrix blocks   Number of matrix elements

        0                         10                        7290

      Sum                         10                        7290

       of                         10 (100.0 % occupation)

  Number of electrons:                44
  Number of occupied orbitals:        22
  Number of orbital functions:       108

  Number of independent orbital functions:       108

  Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step  Update method              Time         Convergence        Total energy
  -----------------------------------------------------------------------------

  Total electronic density (r-space):        -43.9999999985        0.0000000015
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000000065
  Total charge density (g-space):                                 -0.0000000065

  HFX_MEM_INFO| Total number of  ERI's calculated:                     29229255
  HFX_MEM_INFO| Number of ERI's stored in-core:                     15169983345
  HFX_MEM_INFO| Number of ERI's stored on disk:                               0
  HFX_MEM_INFO| Number of ERI's calculated on the fly:                        0
  HFX_MEM_INFO| Total memory consumption ERI's RAM [MB's]                   122
  HFX_MEM_INFO| Total compression factor ERI's RAM:                      952.70
  HFX_MEM_INFO| Total memory consumption ERI's disk [MB's]                    0
  HFX_MEM_INFO| Total compression factor ERI's disk:                       0.00

     1  Mixing/Diag.   0.10E+0014523.04   138169.6648511799     -132.9239889060

  Total electronic density (r-space):        -44.0000003938       -0.0000003938
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000004018
  Total charge density (g-space):                                 -0.0000004018
     2  Mixing/Diag.   0.10E+00    4.44   197152.0193788748 -1337081.3515507960

  Total electronic density (r-space):        -44.0000008555       -0.0000008555
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000008635
  Total charge density (g-space):                                 -0.0000008635
     3  Mixing/Diag.   0.10E+00    4.45   116978.7323928431 -4656049.0326285120

  Total electronic density (r-space):        -44.0000011606       -0.0000011606
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000011686
  Total charge density (g-space):                                 -0.0000011686
     4  Mixing/Diag.   0.10E+00    4.45   105282.1285726553-11944717.5502272900

  Total electronic density (r-space):        -44.0000014390       -0.0000014390
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000014470
  Total charge density (g-space):                                 -0.0000014470
     5  Mixing/Diag.   0.10E+00    4.45    94823.9014224998-20719608.0115008700

  Total electronic density (r-space):        -44.0000017030       -0.0000017030
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000017110
  Total charge density (g-space):                                 -0.0000017110
     6  Mixing/Diag.   0.10E+00    4.45    85370.0612685887-30627254.4562982000

  Total electronic density (r-space):        -44.0000019501       -0.0000019501
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000019581
  Total charge density (g-space):                                 -0.0000019581
     7  Mixing/Diag.   0.10E+00    4.45    77837.4457887425-41253106.9345258000

  Total electronic density (r-space):        -44.0000021764       -0.0000021764
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000021844
  Total charge density (g-space):                                 -0.0000021844
     8  Mixing/Diag.   0.10E+00    4.44    71874.6697869341-52218956.3233662200

  Total electronic density (r-space):        -44.0000023824       -0.0000023824
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000023904
  Total charge density (g-space):                                 -0.0000023904
     9  Mixing/Diag.   0.10E+00    4.45    65634.8331530582-63230461.8113689000

  Total electronic density (r-space):        -44.0000025691       -0.0000025691
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000025771
  Total charge density (g-space):                                 -0.0000025771
    10  Mixing/Diag.   0.10E+00    4.44    59645.6570062374-74068897.4895070500

  Total electronic density (r-space):        -44.0000027379       -0.0000027379
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000027459
  Total charge density (g-space):                                 -0.0000027459
    11  Mixing/Diag.   0.10E+00    4.44    54063.2257271361-84576831.2509178200

  Total electronic density (r-space):        -44.0000028905       -0.0000028905
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000028985
  Total charge density (g-space):                                 -0.0000028985
    12  Mixing/Diag.   0.10E+00    4.44    48927.5452997931-94645163.6006887600

  Total electronic density (r-space):        -44.0000030282       -0.0000030282
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000030362
  Total charge density (g-space):                                 -0.0000030362
    13  Mixing/Diag.   0.10E+00    4.45    44235.1421915285********************

  Total electronic density (r-space):        -44.0000031526       -0.0000031526
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000031606
  Total charge density (g-space):                                 -0.0000031606
    14  Mixing/Diag.   0.10E+00    4.44    39964.8786156234********************

  Total electronic density (r-space):        -44.0000032648       -0.0000032648
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000032727
  Total charge density (g-space):                                 -0.0000032727
    15  Mixing/Diag.   0.10E+00    4.43    36088.5772324133********************

  Total electronic density (r-space):        -44.0000033659       -0.0000033659
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000033739
  Total charge density (g-space):                                 -0.0000033739
    16  Mixing/Diag.   0.10E+00    4.44    32575.8311292816********************

  Total electronic density (r-space):        -44.0000034571       -0.0000034571
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000034651
  Total charge density (g-space):                                 -0.0000034651
    17  Mixing/Diag.   0.10E+00    4.44    29396.3070233148********************

  Total electronic density (r-space):        -44.0000035394       -0.0000035394
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000035474
  Total charge density (g-space):                                 -0.0000035474
    18  Mixing/Diag.   0.10E+00    4.45    26520.8685585157********************

  Total electronic density (r-space):        -44.0000036137       -0.0000036137
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000036217
  Total charge density (g-space):                                 -0.0000036217
    19  Mixing/Diag.   0.10E+00    4.46    23922.1071859606********************

  Total electronic density (r-space):        -44.0000036806       -0.0000036806
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000036886
  Total charge density (g-space):                                 -0.0000036886
    20  Mixing/Diag.   0.10E+00    4.45    21574.5617895101********************

  Total electronic density (r-space):        -44.0000037410       -0.0000037410
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000037490
  Total charge density (g-space):                                 -0.0000037490
    21  Mixing/Diag.   0.10E+00    4.44    19454.7702091605********************

  Total electronic density (r-space):        -44.0000037952       -0.0000037952
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000038032
  Total charge density (g-space):                                 -0.0000038032
    22  Mixing/Diag.   0.10E+00    4.44    17541.2292192454********************

  Total electronic density (r-space):        -44.0000038443       -0.0000038443
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000038522
  Total charge density (g-space):                                 -0.0000038522
    23  Mixing/Diag.   0.10E+00    4.44    15814.3055039414********************

  Total electronic density (r-space):        -44.0000038884       -0.0000038884
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000038964
  Total charge density (g-space):                                 -0.0000038964
    24  Mixing/Diag.   0.10E+00    4.44    14256.1219511044********************

  Total electronic density (r-space):        -44.0000039283       -0.0000039283
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000039363
  Total charge density (g-space):                                 -0.0000039363
    25  Mixing/Diag.   0.10E+00    4.44    12850.4334290658********************

  Total electronic density (r-space):        -44.0000039641       -0.0000039641
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000039721
  Total charge density (g-space):                                 -0.0000039721
    26  Mixing/Diag.   0.10E+00    4.45    11582.5003632477********************

  Total electronic density (r-space):        -44.0000039965       -0.0000039965
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000040044
  Total charge density (g-space):                                 -0.0000040044
    27  Mixing/Diag.   0.10E+00    4.45    10438.9649670078********************

  Total electronic density (r-space):        -44.0000040256       -0.0000040256
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000040336
  Total charge density (g-space):                                 -0.0000040336
    28  Mixing/Diag.   0.10E+00    4.44     9407.7328915641********************

  Total electronic density (r-space):        -44.0000040519       -0.0000040519
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000040599
  Total charge density (g-space):                                 -0.0000040599
    29  Mixing/Diag.   0.10E+00    4.44     8477.8617758651********************

  Total electronic density (r-space):        -44.0000040756       -0.0000040756
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000040836
  Total charge density (g-space):                                 -0.0000040836
    30  Mixing/Diag.   0.10E+00    4.46     7639.4573849624********************

  Total electronic density (r-space):        -44.0000040969       -0.0000040969
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000041049
  Total charge density (g-space):                                 -0.0000041049
    31  Mixing/Diag.   0.10E+00    4.44     6883.5775334658********************

  Total electronic density (r-space):        -44.0000041160       -0.0000041160
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000041240
  Total charge density (g-space):                                 -0.0000041240
    32  Mixing/Diag.   0.10E+00    4.45     6202.1436880679********************

  Total electronic density (r-space):        -44.0000041334       -0.0000041334
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000041414
  Total charge density (g-space):                                 -0.0000041414
    33  Mixing/Diag.   0.10E+00    4.46     5587.8599630447********************

  Total electronic density (r-space):        -44.0000041491       -0.0000041491
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000041571
  Total charge density (g-space):                                 -0.0000041571
    34  Mixing/Diag.   0.10E+00    4.45     5034.1391173535********************

  Total electronic density (r-space):        -44.0000041633       -0.0000041633
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000041712
  Total charge density (g-space):                                 -0.0000041712
    35  Mixing/Diag.   0.10E+00    4.45     4535.0351093522********************

  Total electronic density (r-space):        -44.0000041761       -0.0000041761
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000041841
  Total charge density (g-space):                                 -0.0000041841
    36  Mixing/Diag.   0.10E+00    4.44     4085.1817431476********************

  Total electronic density (r-space):        -44.0000041875       -0.0000041875
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000041955
  Total charge density (g-space):                                 -0.0000041955
    37  Mixing/Diag.   0.10E+00    4.46     3679.7369396857********************

  Total electronic density (r-space):        -44.0000041979       -0.0000041979
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042059
  Total charge density (g-space):                                 -0.0000042059
    38  Mixing/Diag.   0.10E+00    4.45     3314.3321780592********************

  Total electronic density (r-space):        -44.0000042072       -0.0000042072
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042151
  Total charge density (g-space):                                 -0.0000042151
    39  Mixing/Diag.   0.10E+00    4.46     2985.0266724813********************

  Total electronic density (r-space):        -44.0000042156       -0.0000042156
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042236
  Total charge density (g-space):                                 -0.0000042236
    40  Mixing/Diag.   0.10E+00    4.44     2688.2658751007********************

  Total electronic density (r-space):        -44.0000042232       -0.0000042232
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042311
  Total charge density (g-space):                                 -0.0000042311
    41  Mixing/Diag.   0.10E+00    4.54     2420.8439213335********************

  Total electronic density (r-space):        -44.0000042301       -0.0000042301
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042381
  Total charge density (g-space):                                 -0.0000042381
    42  Mixing/Diag.   0.10E+00    4.54     2179.8696623200********************

  Total electronic density (r-space):        -44.0000042362       -0.0000042362
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042442
  Total charge density (g-space):                                 -0.0000042442
    43  Mixing/Diag.   0.10E+00    4.45     1962.7359567118********************

  Total electronic density (r-space):        -44.0000042418       -0.0000042418
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042498
  Total charge density (g-space):                                 -0.0000042498
    44  Mixing/Diag.   0.10E+00    4.45     1767.0919195905********************

  Total electronic density (r-space):        -44.0000042468       -0.0000042468
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042548
  Total charge density (g-space):                                 -0.0000042548
    45  Mixing/Diag.   0.10E+00    4.45     1590.8178528767********************

  Total electronic density (r-space):        -44.0000042513       -0.0000042513
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042593
  Total charge density (g-space):                                 -0.0000042593
    46  Mixing/Diag.   0.10E+00    4.44     1432.0026042822********************

  Total electronic density (r-space):        -44.0000042554       -0.0000042554
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042634
  Total charge density (g-space):                                 -0.0000042634
    47  Mixing/Diag.   0.10E+00    4.44     1288.9231251736********************

  Total electronic density (r-space):        -44.0000042591       -0.0000042591
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042671
  Total charge density (g-space):                                 -0.0000042671
    48  Mixing/Diag.   0.10E+00    4.43     1160.0260171361********************

  Total electronic density (r-space):        -44.0000042625       -0.0000042625
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042705
  Total charge density (g-space):                                 -0.0000042705
    49  Mixing/Diag.   0.10E+00    4.45     1043.9108774756********************

  Total electronic density (r-space):        -44.0000042653       -0.0000042653
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042733
  Total charge density (g-space):                                 -0.0000042733
    50  Mixing/Diag.   0.10E+00    4.45      939.3152705483********************

  Total electronic density (r-space):        -44.0000042681       -0.0000042681
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042761
  Total charge density (g-space):                                 -0.0000042761
    51  Mixing/Diag.   0.10E+00    4.45      845.1011677147********************

  Total electronic density (r-space):        -44.0000042706       -0.0000042706
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042786
  Total charge density (g-space):                                 -0.0000042786
    52  Mixing/Diag.   0.10E+00    4.45      760.2427147738********************

  Total electronic density (r-space):        -44.0000042729       -0.0000042729
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042808
  Total charge density (g-space):                                 -0.0000042808
    53  Mixing/Diag.   0.10E+00    4.45      683.8151971629********************

  Total electronic density (r-space):        -44.0000042747       -0.0000042747
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042826
  Total charge density (g-space):                                 -0.0000042826
    54  Mixing/Diag.   0.10E+00    4.44      614.9850873192********************

  Total electronic density (r-space):        -44.0000042766       -0.0000042766
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042846
  Total charge density (g-space):                                 -0.0000042846
    55  Mixing/Diag.   0.10E+00    4.45      553.0010683109********************

  Total electronic density (r-space):        -44.0000042782       -0.0000042782
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042862
  Total charge density (g-space):                                 -0.0000042862
    56  Mixing/Diag.   0.10E+00    4.45      497.1859388823********************

  Total electronic density (r-space):        -44.0000042797       -0.0000042797
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042876
  Total charge density (g-space):                                 -0.0000042876
    57  Mixing/Diag.   0.10E+00    4.45      446.9293137907********************

  Total electronic density (r-space):        -44.0000042811       -0.0000042811
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042891
  Total charge density (g-space):                                 -0.0000042891
    58  Mixing/Diag.   0.10E+00    4.45      401.6810413958********************

  Total electronic density (r-space):        -44.0000042824       -0.0000042824
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042904
  Total charge density (g-space):                                 -0.0000042904
    59  Mixing/Diag.   0.10E+00    4.45      360.9452686809********************

  Total electronic density (r-space):        -44.0000042834       -0.0000042834
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042914
  Total charge density (g-space):                                 -0.0000042914
    60  Mixing/Diag.   0.10E+00    4.45      324.2750900479********************

  Total electronic density (r-space):        -44.0000042844       -0.0000042844
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042924
  Total charge density (g-space):                                 -0.0000042924
    61  Mixing/Diag.   0.10E+00    4.46      291.2677226815********************

  Total electronic density (r-space):        -44.0000042852       -0.0000042852
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042931
  Total charge density (g-space):                                 -0.0000042931
    62  Mixing/Diag.   0.10E+00    4.45      261.5601568266********************

  Total electronic density (r-space):        -44.0000042860       -0.0000042860
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042940
  Total charge density (g-space):                                 -0.0000042940
    63  Mixing/Diag.   0.10E+00    4.45      234.8252343958********************

  Total electronic density (r-space):        -44.0000042867       -0.0000042867
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042947
  Total charge density (g-space):                                 -0.0000042947
    64  Mixing/Diag.   0.10E+00    4.45      210.7681136422********************

  Total electronic density (r-space):        -44.0000042874       -0.0000042874
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042954
  Total charge density (g-space):                                 -0.0000042954
    65  Mixing/Diag.   0.10E+00    4.44      189.1230821949********************

  Total electronic density (r-space):        -44.0000042880       -0.0000042880
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042960
  Total charge density (g-space):                                 -0.0000042960
    66  Mixing/Diag.   0.10E+00    4.45      169.6506840091********************

  Total electronic density (r-space):        -44.0000042886       -0.0000042886
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042966
  Total charge density (g-space):                                 -0.0000042966
    67  Mixing/Diag.   0.10E+00    4.45      152.1351295183********************

  Total electronic density (r-space):        -44.0000042890       -0.0000042890
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042970
  Total charge density (g-space):                                 -0.0000042970
    68  Mixing/Diag.   0.10E+00    4.45      136.3819608631********************

  Total electronic density (r-space):        -44.0000042895       -0.0000042895
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042975
  Total charge density (g-space):                                 -0.0000042975
    69  Mixing/Diag.   0.10E+00    4.44      122.2159473381********************

  Total electronic density (r-space):        -44.0000042898       -0.0000042898
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042978
  Total charge density (g-space):                                 -0.0000042978
    70  Mixing/Diag.   0.10E+00    4.45      109.4791882903********************

  Total electronic density (r-space):        -44.0000042900       -0.0000042900
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042980
  Total charge density (g-space):                                 -0.0000042980
    71  Mixing/Diag.   0.10E+00    4.45       98.0294029821********************

  Total electronic density (r-space):        -44.0000042904       -0.0000042904
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042984
  Total charge density (g-space):                                 -0.0000042984
    72  Mixing/Diag.   0.10E+00    4.44       87.7383891533********************

  Total electronic density (r-space):        -44.0000042907       -0.0000042907
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042987
  Total charge density (g-space):                                 -0.0000042987
    73  Mixing/Diag.   0.10E+00    4.44       78.4906334270********************

  Total electronic density (r-space):        -44.0000042910       -0.0000042910
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042990
  Total charge density (g-space):                                 -0.0000042990
    74  Mixing/Diag.   0.10E+00    4.45       70.1820588311********************

  Total electronic density (r-space):        -44.0000042913       -0.0000042913
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042992
  Total charge density (g-space):                                 -0.0000042992
    75  Mixing/Diag.   0.10E+00    4.44       62.7188958429********************

  Total electronic density (r-space):        -44.0000042914       -0.0000042914
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042994
  Total charge density (g-space):                                 -0.0000042994
    76  Mixing/Diag.   0.10E+00    4.45       56.0166646703********************

  Total electronic density (r-space):        -44.0000042917       -0.0000042917
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042997
  Total charge density (g-space):                                 -0.0000042997
    77  Mixing/Diag.   0.10E+00    4.45       49.9992579349********************

  Total electronic density (r-space):        -44.0000042918       -0.0000042918
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000042998
  Total charge density (g-space):                                 -0.0000042998
    78  Mixing/Diag.   0.10E+00    4.45       44.5981139425********************

  Total electronic density (r-space):        -44.0000042920       -0.0000042920
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043000
  Total charge density (g-space):                                 -0.0000043000
    79  Mixing/Diag.   0.10E+00    4.44       40.0427104156********************

  Total electronic density (r-space):        -44.0000042921       -0.0000042921
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043001
  Total charge density (g-space):                                 -0.0000043001
    80  Mixing/Diag.   0.10E+00    4.44       38.0994613167********************

  Total electronic density (r-space):        -44.0000042924       -0.0000042924
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043003
  Total charge density (g-space):                                 -0.0000043003
    81  Mixing/Diag.   0.10E+00    4.44       36.2446621418********************

  Total electronic density (r-space):        -44.0000042925       -0.0000042925
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043004
  Total charge density (g-space):                                 -0.0000043004
    82  Mixing/Diag.   0.10E+00    4.45       34.4748532480********************

  Total electronic density (r-space):        -44.0000042924       -0.0000042924
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043004
  Total charge density (g-space):                                 -0.0000043004
    83  Mixing/Diag.   0.10E+00    4.44       32.7866515729********************

  Total electronic density (r-space):        -44.0000042926       -0.0000042926
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043006
  Total charge density (g-space):                                 -0.0000043006
    84  Mixing/Diag.   0.10E+00    4.44       31.1767560949********************

  Total electronic density (r-space):        -44.0000042927       -0.0000042927
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043007
  Total charge density (g-space):                                 -0.0000043007
    85  Mixing/Diag.   0.10E+00    4.44       29.6419521223********************

  Total electronic density (r-space):        -44.0000042928       -0.0000042928
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043008
  Total charge density (g-space):                                 -0.0000043008
    86  Mixing/Diag.   0.10E+00    4.45       28.1791145452********************

  Total electronic density (r-space):        -44.0000042929       -0.0000042929
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043009
  Total charge density (g-space):                                 -0.0000043009
    87  Mixing/Diag.   0.10E+00    4.46       26.7852102924********************

  Total electronic density (r-space):        -44.0000042930       -0.0000042930
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043010
  Total charge density (g-space):                                 -0.0000043010
    88  Mixing/Diag.   0.10E+00    4.44       25.4572999024********************

  Total electronic density (r-space):        -44.0000042931       -0.0000042931
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043011
  Total charge density (g-space):                                 -0.0000043011
    89  Mixing/Diag.   0.10E+00    4.46       24.1925384755********************

  Total electronic density (r-space):        -44.0000042930       -0.0000042930
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043010
  Total charge density (g-space):                                 -0.0000043010
    90  Mixing/Diag.   0.10E+00    4.45       22.9881760485********************

  Total electronic density (r-space):        -44.0000042931       -0.0000042931
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043011
  Total charge density (g-space):                                 -0.0000043011
    91  Mixing/Diag.   0.10E+00    4.44       21.8415574737********************

  Total electronic density (r-space):        -44.0000042932       -0.0000042932
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043012
  Total charge density (g-space):                                 -0.0000043012
    92  Mixing/Diag.   0.10E+00    4.46       20.7501218054********************

  Total electronic density (r-space):        -44.0000042933       -0.0000042933
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043013
  Total charge density (g-space):                                 -0.0000043013
    93  Mixing/Diag.   0.10E+00    4.45       19.7114014245********************

  Total electronic density (r-space):        -44.0000042932       -0.0000042932
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043012
  Total charge density (g-space):                                 -0.0000043012
    94  Mixing/Diag.   0.10E+00    4.45       18.7230207481********************

  Total electronic density (r-space):        -44.0000042932       -0.0000042932
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043012
  Total charge density (g-space):                                 -0.0000043012
    95  Mixing/Diag.   0.10E+00    4.46       17.7826947380********************

  Total electronic density (r-space):        -44.0000042932       -0.0000042932
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043011
  Total charge density (g-space):                                 -0.0000043011
    96  Mixing/Diag.   0.10E+00    4.45       16.8882271680********************

  Total electronic density (r-space):        -44.0000042932       -0.0000042932
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043012
  Total charge density (g-space):                                 -0.0000043012
    97  Mixing/Diag.   0.10E+00    4.45       16.0375086889********************

  Total electronic density (r-space):        -44.0000042933       -0.0000042933
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043013
  Total charge density (g-space):                                 -0.0000043013
    98  Mixing/Diag.   0.10E+00    4.45       15.2285148259********************

  Total electronic density (r-space):        -44.0000042933       -0.0000042933
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043013
  Total charge density (g-space):                                 -0.0000043013
    99  Mixing/Diag.   0.10E+00    4.45       14.4593037532********************

  Total electronic density (r-space):        -44.0000042934       -0.0000042934
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043013
  Total charge density (g-space):                                 -0.0000043013
   100  Mixing/Diag.   0.10E+00    4.45       13.7280140564********************

  *** SCF run NOT converged ***


  Total electronic density (r-space):        -44.0000042934       -0.0000042934
  Total core charge density (r-space):        43.9999999920       -0.0000000080
  Total charge density (r-space):                                 -0.0000043013
  Total charge density (g-space):                                 -0.0000043013

  Overlap energy of the core charge distribution:              0.00000003411680
  Self energy of the core charge distribution:              -231.41335460772380
  Core Hamiltonian energy:                                   338.96262405118250
  Hartree energy:                                             34.24766490494839
  Exchange-correlation energy:                               -16.88207625740129
  Hartree-Fock Exchange energy:                       -211435043.80045770000000

  Total energy:                                       -211434918.88559960000000



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