[CP2K:1197] hybrid DFT for bulk

Juerg Hutter hut... at pci.uzh.ch
Fri Jul 18 09:19:09 CEST 2008


Hi

the exact exchange code in CP2K is still under development.
Especially for periodic systems and non-short range 1/r.
Currently the code is not stable for small unit cells.
The size where it becomes stable depends on the system.
These problems are related to the gamma point approximation
and the minimum image convention, see the literature.
That your system is a metal is a bonus problem.

regards

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Thu, 17 Jul 2008, sh ke wrote:

>
> 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
>
> *******************************************************************************
> *******************************************************************************
> **                                                                           **
> **     #####                         ##              ##                      **
> **    ##   ##            ##          ##              ##                      **
> **   ##     ##                       ##            ######                    **
> **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
> **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
> **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
> **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
> **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
> **           ##                                                    ##        **
> **                                                                           **
> **                                                ... 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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