unittest.out 74.4 KB
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 DBCSR| Multiplication driver                                                SMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Use subcommunicators                                                   T
 DBCSR| Use MPI combined types                                                 F
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


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  **** **** ******  **  PROGRAM STARTED AT               2016-06-14 14:10:11.104
 ***** ** ***  *** **   PROGRAM STARTED ON                             lenovo700
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 **    ****   ******    PROGRAM STARTED BY                                 lauri
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 ***** **    ** ** **   PROGRAM PROCESS ID                                 10797
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  **** **  *******  **  PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
                                           ab-base/parsers/cp2k/test/unittests/c
                                           p2k_2.6.2/energy_force

 CP2K| version string:                                        CP2K version 2.6.2
 CP2K| source code revision number:                                    svn:15893
 CP2K| is freely available from                             http://www.cp2k.org/
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 CP2K| Program compiled at                           ma 13.6.2016 11.25.35 +0300
 CP2K| Program compiled on                                             lenovo700
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 CP2K| Program compiled for                          Linux-x86-64-gfortran_basic
 CP2K| Input file name                                              si_bulk8.inp

 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                        ../BASIS_SET
 GLOBAL| Geminal file name                                         BASIS_GEMINAL
 GLOBAL| Potential file name                                   ../GTH_POTENTIALS
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                   Si_bulk8
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                   ENERGY_FORCE
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
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 GLOBAL| Global print level                                                 HIGH
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 GLOBAL| Total number of message passing processes                             4
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 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
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 MEMORY| MemTotal              7962020       7962020       7962020       7962020
 MEMORY| MemFree               3083156       3083156       3083156       3083156
 MEMORY| Buffers                294008        294008        294008        294008
 MEMORY| Cached                2139256       2139256       2139256       2139256
 MEMORY| Slab                   344184        344184        344184        344184
 MEMORY| SReclaimable           293324        293324        293324        293324
 MEMORY| MemLikelyFree         5809744       5809744       5809744       5809744
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 *** Fundamental physical constants (SI units) ***

 *** Literature: B. J. Mohr and B. N. Taylor,
 ***             CODATA recommended values of the fundamental physical
 ***             constants: 2006, Web Version 5.1
 ***             http://physics.nist.gov/constants

 Speed of light in vacuum [m/s]                             2.99792458000000E+08
 Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
 Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
 Planck constant (h) [J*s]                                  6.62606896000000E-34
 Planck constant (h-bar) [J*s]                              1.05457162825177E-34
 Elementary charge [C]                                      1.60217648700000E-19
 Electron mass [kg]                                         9.10938215000000E-31
 Electron g factor [ ]                                     -2.00231930436220E+00
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 

 CELL_TOP| Volume [angstrom^3]:                                          160.165
 CELL_TOP| Vector a [angstrom     5.431     0.000     0.000    |a| =       5.431
 CELL_TOP| Vector b [angstrom     0.000     5.431     0.000    |b| =       5.431
 CELL_TOP| Vector c [angstrom     0.000     0.000     5.431    |c| =       5.431
 CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000
 CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000
 CELL_TOP| Angle (a,b), gamma [degree]:                                   90.000
 CELL_TOP| Numerically orthorhombic:                                         YES

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 SUBCELL GRID  INFO FOR THE NONBONDED NEIGHBOR LISTS

    NUMBER OF SUBCELLS             ::                   2         2         2
    NUMBER OF PERIODIC      IMAGES ::                   1         1         1
    NUMBER OF INTERACTING SUBCELLS ::                   2         2         2

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 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                              160.165
 CELL| Vector a [angstrom]:       5.431     0.000     0.000    |a| =       5.431
 CELL| Vector b [angstrom]:       0.000     5.431     0.000    |b| =       5.431
 CELL| Vector c [angstrom]:       0.000     0.000     5.431    |c| =       5.431
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                          160.165
 CELL_REF| Vector a [angstrom     5.431     0.000     0.000    |a| =       5.431
 CELL_REF| Vector b [angstrom     0.000     5.431     0.000    |b| =       5.431
 CELL_REF| Vector c [angstrom     0.000     0.000     5.431    |c| =       5.431
 CELL_REF| Angle (b,c), alpha [degree]:                                   90.000
 CELL_REF| Angle (a,c), beta  [degree]:                                   90.000
 CELL_REF| Angle (a,b), gamma [degree]:                                   90.000
 CELL_REF| Numerically orthorhombic:                                         YES

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K Developers Group (2000 - 2014)           **
 **                                                                           **
 *******************************************************************************

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 RADII: ORBITAL BASIS in angstrom            Kind   Label     Radius  OCE Radius
                                                1   Si      7.289139    7.289139

 RADII: SHELL SETS OF ORBITAL BASIS in angstrom   Kind  Label   Set       Radius
                                                     1  Si        1     7.289139
                                                                  2     3.018919

 RADII: PRIMITIVE GAUSSIANS OF ORBITAL BASIS in anKindomLabel   Set       Radius
                                                     1  Si        1     1.540830
                                                                        2.581331
                                                                        4.306488
                                                                        7.289139
                                                     1  Si        2     3.018919

 RADII: GEMINAL BASIS in angstrom                     Kind   Label       Radius
                                                          1   Si        no basis

 RADII: SHELL SETS OF GEMINAL BASIS in angstrom   Kind  Label   Set       Radius
                                                     1   Si             no basis

 RADII: PRIMITIVE GEMINALS OF GEMINAL BASIS in angKindm Label   Set       Radius
                                                     1   Si             no basis

 RADII: AUXILLIARY BASIS in angstrom         Kind   Label     Radius  OCE Radius
                                                          1   Si        no basis

 RADII: SHELL SETS OF AUXILLIARY BASIS in angstromKind  Label   Set       Radius
                                                     1   Si             no basis

 RADII: PRIMITIVE GAUSSIANS OF AUXILLIARY BASIS inKindstLabel   Set       Radius
                                                     1   Si             no basis

 RADII: LOCAL RI BASIS in angstrom           Kind   Label     Radius  OCE Radius
                                                          1   Si        no basis

 RADII: SHELL SETS OF LOCAL RI BASIS in angstrom  Kind  Label   Set       Radius
                                                     1   Si             no basis

 RADII: PRIMITIVE GAUSSIANS OF LOCAL RI BASIS in aKindroLabel   Set       Radius
                                                     1   Si             no basis

 RADII: CORE CHARGE DISTRIBUTIONS in angstrom          Kind   Label       Radius
                                                          1   Si        1.764766

 RADII: LOCAL PART OF GTH/ELP PP in angstrom           Kind   Label       Radius
                                                          1   Si        0.845813

 RADII: NON-LOCAL PART OF GTH PP in angstrom           Kind   Label       Radius
                                                          1   Si        1.379482

 RADII: ONE CENTER PROJECTORS in angstrom              Kind   Label       Radius

 DISTRIBUTION OF THE MOLECULES                    Process    Number of molecules
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                                                        0                      2
                                                        1                      2
                                                        2                      2
                                                        3                      2
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                                                      Sum                      8

  Process   Kind   Local molecules (global indices)
        0      1         1
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               2
               3
               4
               5
               6
223
               7         7
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               8
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 DISTRIBUTION OF THE PARTICLES                    Process    Number of particles
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                                                        0                      2
                                                        1                      2
                                                        2                      2
                                                        3                      2
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                                                      Sum                      8

  Process   Kind   Local particles (global indices)
234
        0      1        1     7
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 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| PADE:
 FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)

 QS| Method:                                                                 GPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    4
 QS| Density cutoff [a.u.]:                                                150.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               150.0
 QS|                           2) grid level                                50.0
 QS|                           3) grid level                                16.7
 QS|                           4) grid level                                 5.6
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        30.0
 QS| Consistent realspace mapping and integration 
 QS| Interaction thresholds: eps_pgf_orb:                                1.0E-05
 QS|                         eps_filter_matrix:                          0.0E+00
 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-02
 QS|                         eps_ppnl:                                   1.0E-07


 ATOMIC KIND INFORMATION

  1. Atomic kind: Si                                    Number of atoms:       8

     Orbital Basis Set                                             DZVP-GTH-PADE

       Number of orbital shell sets:                                           2
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    3s                1.203242       0.269412
                                                         0.468841      -0.102290
                                                         0.167986      -0.147195
                                                         0.057562      -0.015996

                          1       2    4s                1.203242       0.000000
                                                         0.468841       0.000000
                                                         0.167986       0.000000
                                                         0.057562       0.083755

                          1       3    4px               1.203242       0.085242
                                                         0.468841      -0.143473
                                                         0.167986      -0.083408
                                                         0.057562      -0.014565
                          1       3    4py               1.203242       0.085242
                                                         0.468841      -0.143473
                                                         0.167986      -0.083408
                                                         0.057562      -0.014565
                          1       3    4pz               1.203242       0.085242
                                                         0.468841      -0.143473
                                                         0.167986      -0.083408
                                                         0.057562      -0.014565

                          1       4    5px               1.203242       0.000000
                                                         0.468841       0.000000
                                                         0.167986       0.000000
                                                         0.057562       0.040189
                          1       4    5py               1.203242       0.000000
                                                         0.468841       0.000000
                                                         0.167986       0.000000
                                                         0.057562       0.040189
                          1       4    5pz               1.203242       0.000000
                                                         0.468841       0.000000
                                                         0.167986       0.000000
                                                         0.057562       0.040189

                          2       1    3dx2              0.450000       0.406941
                          2       1    3dxy              0.450000       0.704842
                          2       1    3dxz              0.450000       0.704842
                          2       1    3dy2              0.450000       0.406941
                          2       1    3dyz              0.450000       0.704842
                          2       1    3dz2              0.450000       0.406941

     Potential information for                                       GTH-PADE-q4

       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:               2.582645
       Electronic configuration (s p d ...):                               2   2

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.440000   -7.336103

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

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

                   0    0.422738    5.906928   -1.261894
                                   -1.261894    3.258196
                   1    0.484278    2.727013


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   1
                             - Atoms:                                          8
                             - Shell sets:                                    16
                             - Shells:                                        40
                             - Primitive Cartesian functions:                 40
                             - Cartesian basis functions:                    112
                             - Spherical basis functions:                    104

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


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 Si  14    0.000000    0.000000    0.000000      4.00      28.0855
       2     1 Si  14    0.000000    2.715349    2.715349      4.00      28.0855
       3     1 Si  14    2.715349    2.715349    0.000000      4.00      28.0855
       4     1 Si  14    2.715349    0.000000    2.715349      4.00      28.0855
       5     1 Si  14    4.073023    1.357674    4.073023      4.00      28.0855
       6     1 Si  14    1.357674    1.357674    1.357674      4.00      28.0855
       7     1 Si  14    1.357674    4.073023    4.073023      4.00      28.0855
       8     1 Si  14    4.073023    4.073023    1.357674      4.00      28.0855



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 REQUESTED STRUCTURE DATA

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 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                             300
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-07
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        --------------------------------------------------------
                        Mixing method:                            BROYDEN_MIXING
                                                charge density mixing in g-space
                        --------------------------------------------------------
                        No outer SCF

 PW_GRID| Information for grid number                                          1
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 PW_GRID| Grid distributed over                                     4 processors
 PW_GRID| Real space group dimensions                                     4    1
 PW_GRID| the grid is blocked:                                                NO
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 PW_GRID| Cutoff [a.u.]                                                    150.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -30      29                Points:          60
 PW_GRID|   Bounds   2            -30      29                Points:          60
 PW_GRID|   Bounds   3            -30      29                Points:          60
 PW_GRID| Volume element (a.u.^3)  0.5004E-02     Volume (a.u.^3)      1080.8451
 PW_GRID| Grid span                                                    FULLSPACE
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 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            54000.0       54000       54000
 PW_GRID|   G-Rays                                 900.0         900         900
 PW_GRID|   Real Space Points                    54000.0       54000       54000
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 PW_GRID| Information for grid number                                          2
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 PW_GRID| Grid distributed over                                     4 processors
 PW_GRID| Real space group dimensions                                     4    1
 PW_GRID| the grid is blocked:                                                NO
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 PW_GRID| Cutoff [a.u.]                                                     50.0
 PW_GRID| spherical cutoff:                                                   NO
 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)  0.2317E-01     Volume (a.u.^3)      1080.8451
 PW_GRID| Grid span                                                    FULLSPACE
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 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            11664.0       11772       11592
 PW_GRID|   G-Rays                                 324.0         327         322
 PW_GRID|   Real Space Points                    11664.0       11664       11664
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 PW_GRID| Information for grid number                                          3
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 PW_GRID| Grid distributed over                                     4 processors
 PW_GRID| Real space group dimensions                                     4    1
 PW_GRID| the grid is blocked:                                                NO
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 PW_GRID| Cutoff [a.u.]                                                     16.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -10       9                Points:          20
 PW_GRID|   Bounds   2            -10       9                Points:          20
 PW_GRID|   Bounds   3            -10       9                Points:          20
 PW_GRID| Volume element (a.u.^3)  0.1351         Volume (a.u.^3)      1080.8451
 PW_GRID| Grid span                                                    FULLSPACE
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 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             2000.0        2060        1960
 PW_GRID|   G-Rays                                 100.0         103          98
 PW_GRID|   Real Space Points                     2000.0        2000        2000
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 PW_GRID| Information for grid number                                          4
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 PW_GRID| Grid distributed over                                     4 processors
 PW_GRID| Real space group dimensions                                     4    1
 PW_GRID| the grid is blocked:                                                NO
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 PW_GRID| Cutoff [a.u.]                                                      5.6
 PW_GRID| spherical cutoff:                                                   NO
 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)  0.6255         Volume (a.u.^3)      1080.8451
 PW_GRID| Grid span                                                    FULLSPACE
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 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              432.0         468         408
 PW_GRID|   G-Rays                                  36.0          39          34
 PW_GRID|   Real Space Points                      432.0         432         432
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 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -30      29                Points:          60
 RS_GRID|   Bounds   2            -30      29                Points:          60
 RS_GRID|   Bounds   3            -30      29                Points:          60
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 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1
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 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -18      17                Points:          36
 RS_GRID|   Bounds   2            -18      17                Points:          36
 RS_GRID|   Bounds   3            -18      17                Points:          36
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 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1
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 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -10       9                Points:          20
 RS_GRID|   Bounds   2            -10       9                Points:          20
 RS_GRID|   Bounds   3            -10       9                Points:          20
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 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1
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 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1             -6       5                Points:          12
 RS_GRID|   Bounds   2             -6       5                Points:          12
 RS_GRID|   Bounds   3             -6       5                Points:          12
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 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1
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 DISTRIBUTION OF THE PARTICLES (ROWS)
              Process row      Number of particles         Number of matrix rows
510
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                        0                        4                            -1
                        1                        4                            -1
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                      Sum                        8                            -1

 DISTRIBUTION OF THE PARTICLES (COLUMNS)
              Process col      Number of particles      Number of matrix columns
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                        0                        4                            -1
                        1                        4                            -1
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                      Sum                        8                            -1

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 <distribution_2d> {      id_nr=         1      ref_count=         1,
    n_row_distribution=              8,
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      row_distribution= (     0,     1,     1,     0,     0,     1,     1,     0,),
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    n_col_distribution=              8,
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      col_distribution= (     0,     1,     1,     0,     0,     1,     1,     0,),
    n_local_rows= (     4,),
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      local_rows=(
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(      1,     4,     5,     8 )
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 ),
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    n_local_cols= (     4,),
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      local_cols=(
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(      1,     4,     5,     8 )
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 ),
    blacs_env=  group=         0, ref_count=         5,
  mepos=(       0,       0),
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  num_pe=(       2,       2),
  blacs2mpi=      0     1
      2     3
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  para_env=<cp_para_env id=     0>,
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  my_pid=         0, n_pid=         4 }
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 }

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 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               2952
              Total number of matrix elements:                            498888
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              Average number of particle pairs:                              738
              Maximum number of particle pairs:                              820
              Average number of matrix element:                           124722
              Maximum number of matrix elements:                          138580
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 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                     36
              Percentage non-zero blocks:                                 100.00
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              Average number of blocks per CPU:                                9
              Maximum number of blocks per CPU:                               10
              Average number of matrix elements per CPU:                    1531
              Maximum number of matrix elements per CPU:                    1700
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559
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 Initializing the DDAPC Environment

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 Number of electrons:                                                         32
 Number of occupied orbitals:                                                 16
 Number of molecular orbitals:                                                16

 Number of orbital functions:                                                104
 Number of independent orbital functions:                                    104

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: Si

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       4.00
    Total number of electrons                                              14.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 2.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.191310                      -3.618313869735
                          2        0.731569E-01                  -3.691159009622
                          3        0.405574E-02                  -3.699900512584
                          4        0.328704E-02                  -3.699908407293
                          5        0.320845E-02                  -3.699909118998
                          6        0.316809E-02                  -3.699909477757
                          7        0.331859E-05                  -3.699923449535
                          8        0.110258E-06                  -3.699923449550

 Energy components [Hartree]           Total Energy ::           -3.699923449550
                                        Band Energy ::           -1.012729790251
                                     Kinetic Energy ::            1.397012768229
                                   Potential Energy ::           -5.096936217779
                                      Virial (-V/T) ::            3.648453567279
                                        Core Energy ::           -5.703543362687
                                          XC Energy ::           -0.980691562795
                                     Coulomb Energy ::            2.984311475932
                       Total Pseudopotential Energy ::           -7.145739758818
                       Local Pseudopotential Energy ::           -7.987908627736
                    Nonlocal Pseudopotential Energy ::            0.842168868918
                                        Confinement ::            0.451836279031

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.378230          -10.292155

                       1     1          2.000      -0.128135           -3.486734

 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           32                31.129                        1.028


 SCF WAVEFUNCTION OPTIMIZATION

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

  Trace(PS):                                   32.0000000000
  Electronic density on regular grids:        -31.9999999982        0.0000000018
  Core density on regular grids:               31.9999999939       -0.0000000061
  Total charge density on r-space grids:       -0.0000000043
  Total charge density g-space grids:          -0.0000000043

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  Core Hamiltonian energy:                                         17.2606520455
  Hartree energy:                                                  42.0267986132
  Exchange-correlation energy:                                     -9.4555961214
  Coulomb (electron-electron) energy:                               1.8994070931
        Maximum deviation from MO S-orthonormality                    0.1000E+01
        Minimum/Maximum MO magnitude              0.0000E+00          0.0000E+00
638
     1 NoMix/Diag. 0.40E+00    0.2     0.75558724       -32.2320848878 -3.22E+01
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  Trace(PS):                                   32.0000000000
  Electronic density on regular grids:        -31.9999999956        0.0000000044
  Core density on regular grids:               31.9999999939       -0.0000000061
  Total charge density on r-space grids:       -0.0000000017
  Total charge density g-space grids:          -0.0000000017

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  Core Hamiltonian energy:                                         18.3474682194
  Hartree energy:                                                  42.1175796106
  Exchange-correlation energy:                                     -9.5429219531
  Coulomb (electron-electron) energy:                               2.1318687193
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        Maximum deviation from MO S-orthonormality                    0.2776E-14
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        Minimum/Maximum MO magnitude              0.6228E+00          0.1890E+01
653
     2 Broy./Diag. 0.40E+00    0.4     0.05667976       -31.1418135481  1.09E+00
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  Trace(PS):                                   32.0000000000
  Electronic density on regular grids:        -31.9999999907        0.0000000093
  Core density on regular grids:               31.9999999939       -0.0000000061
  Total charge density on r-space grids:        0.0000000033
  Total charge density g-space grids:           0.0000000033

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  Core Hamiltonian energy:                                         18.2312708091
  Hartree energy:                                                  42.3503780825
  Exchange-correlation energy:                                     -9.7151098081
  Coulomb (electron-electron) energy:                               2.5340985498
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        Maximum deviation from MO S-orthonormality                    0.3109E-14
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        Minimum/Maximum MO magnitude              0.5994E+00          0.2050E+01
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     3 Broy./Diag. 0.40E+00    0.4     0.09691469       -31.1974003416 -5.56E-02
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  Trace(PS):                                   32.0000000000
  Electronic density on regular grids:        -31.9999999897        0.0000000103
  Core density on regular grids:               31.9999999939       -0.0000000061
  Total charge density on r-space grids:        0.0000000042
  Total charge density g-space grids:           0.0000000042

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  Core Hamiltonian energy:                                         18.0592667329
  Hartree energy:                                                  42.3803701993
  Exchange-correlation energy:                                     -9.7135449111
  Coulomb (electron-electron) energy:                               2.5282191572
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        Maximum deviation from MO S-orthonormality                    0.1776E-14
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        Minimum/Maximum MO magnitude              0.5666E+00          0.2348E+01
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     4 Broy./Diag. 0.40E+00    0.4     0.00245608       -31.3378474040 -1.40E-01
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  Trace(PS):                                   32.0000000000
  Electronic density on regular grids:        -31.9999999888        0.0000000112
  Core density on regular grids:               31.9999999939       -0.0000000061
  Total charge density on r-space grids:        0.0000000051
  Total charge density g-space grids:           0.0000000051

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  Core Hamiltonian energy:                                         18.0647145020
  Hartree energy:                                                  42.4121545902
  Exchange-correlation energy:                                     -9.7138951069
  Coulomb (electron-electron) energy:                               2.5264107289
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        Maximum deviation from MO S-orthonormality                    0.2331E-14
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        Minimum/Maximum MO magnitude              0.5678E+00          0.2340E+01
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     5 Broy./Diag. 0.40E+00    0.4     0.00235460       -31.3009654398  3.69E-02
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  Trace(PS):                                   32.0000000000
  Electronic density on regular grids:        -31.9999999888        0.0000000112
  Core density on regular grids:               31.9999999939       -0.0000000061
  Total charge density on r-space grids:        0.0000000051
  Total charge density g-space grids:           0.0000000051

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  Core Hamiltonian energy:                                         18.0687450544
  Hartree energy:                                                  42.4120460503
  Exchange-correlation energy:                                     -9.7140675731
  Coulomb (electron-electron) energy:                               2.5267629790
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        Maximum deviation from MO S-orthonormality                    0.2109E-14
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        Minimum/Maximum MO magnitude              0.5688E+00          0.2335E+01
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     6 Broy./Diag. 0.40E+00    0.4     0.00007565       -31.2972158934  3.75E-03
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  Trace(PS):                                   32.0000000000
  Electronic density on regular grids:        -31.9999999889        0.0000000111
  Core density on regular grids:               31.9999999939       -0.0000000061
  Total charge density on r-space grids:        0.0000000050
  Total charge density g-space grids:           0.0000000050

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  Core Hamiltonian energy:                                         18.0686754393
  Hartree energy:                                                  42.4117950535
  Exchange-correlation energy:                                     -9.7142604426
  Coulomb (electron-electron) energy:                               2.5271673228
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        Maximum deviation from MO S-orthonormality                    0.1513E-14
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        Minimum/Maximum MO magnitude              0.5688E+00          0.2336E+01
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     7 Broy./Diag. 0.40E+00    0.5     0.00009004       -31.2977293749 -5.13E-04
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  Trace(PS):                                   32.0000000000
  Electronic density on regular grids:        -31.9999999889        0.0000000111
  Core density on regular grids:               31.9999999939       -0.0000000061
  Total charge density on r-space grids:        0.0000000051
  Total charge density g-space grids:           0.0000000051

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  Core Hamiltonian energy:                                         18.0685872217
  Hartree energy:                                                  42.4117665962
  Exchange-correlation energy:                                     -9.7142598092
  Coulomb (electron-electron) energy:                               2.5271694810
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        Maximum deviation from MO S-orthonormality                    0.1776E-14
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        Minimum/Maximum MO magnitude              0.5688E+00          0.2336E+01
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     8 Broy./Diag. 0.40E+00    0.4     0.00000186       -31.2978454163 -1.16E-04
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  Trace(PS):                                   32.0000000000
  Electronic density on regular grids:        -31.9999999889        0.0000000111
  Core density on regular grids:               31.9999999939       -0.0000000061
  Total charge density on r-space grids:        0.0000000051
  Total charge density g-space grids:           0.0000000051

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  Core Hamiltonian energy:                                         18.0685858541
  Hartree energy:                                                  42.4117283490
  Exchange-correlation energy:                                     -9.7142583272
  Coulomb (electron-electron) energy:                               2.5271711411
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        Maximum deviation from MO S-orthonormality                    0.1679E-14
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        Minimum/Maximum MO magnitude              0.5688E+00          0.2336E+01
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     9 Broy./Diag. 0.40E+00    0.5     0.00000252       -31.2978835492 -3.81E-05
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  Trace(PS):                                   32.0000000000
  Electronic density on regular grids:        -31.9999999889        0.0000000111
  Core density on regular grids:               31.9999999939       -0.0000000061
  Total charge density on r-space grids:        0.0000000051
  Total charge density g-space grids:           0.0000000051

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  Core Hamiltonian energy:                                         18.0685842971
  Hartree energy:                                                  42.4117282458
  Exchange-correlation energy:                                     -9.7142583232
  Coulomb (electron-electron) energy:                               2.5271711399
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        Maximum deviation from MO S-orthonormality                    0.1332E-14
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        Minimum/Maximum MO magnitude              0.5688E+00          0.2336E+01
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    10 Broy./Diag. 0.40E+00    0.4     5.6406E-09       -31.2978852054 -1.66E-06
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  *** SCF run converged in    10 steps ***


  Electronic density on regular grids:        -31.9999999889        0.0000000111
  Core density on regular grids:               31.9999999939       -0.0000000061
  Total charge density on r-space grids:        0.0000000051
  Total charge density g-space grids:           0.0000000051

  Overlap energy of the core charge distribution:               0.00000000005320
  Self energy of the core charge distribution:                -82.06393942512820
785
  Core Hamiltonian energy:                                     18.06858429706013
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  Hartree energy:                                              42.41172824581675
  Exchange-correlation energy:                                 -9.71425832315954
788
  Coulomb Electron-Electron Interaction Energy 
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  - Already included in the total Hartree term                  2.52717113991579
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  Total energy:                                               -31.29788520535767

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 The electron density is written in cube file format to the file:

 Si_bulk8-ELECTRON_DENSITY-1_0.cube

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 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     Si       1          4.000000                 -0.000000
       2     Si       1          4.000000                  0.000000
       3     Si       1          4.000000                  0.000000
       4     Si       1          4.000000                  0.000000
       5     Si       1          4.000000                  0.000000
       6     Si       1          4.000000                 -0.000000
       7     Si       1          4.000000                  0.000000
       8     Si       1          4.000000                  0.000000
 # Total charge                 32.000000                 -0.000000


 !-----------------------------------------------------------------------------!
                           Hirschfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       Si     1       4.000          4.000                         -0.000
      2       Si     1       4.000          4.000                         -0.000
      3       Si     1       4.000          4.000                         -0.000
      4       Si     1       4.000          4.000                         -0.000
      5       Si     1       4.000          4.000                         -0.000
      6       Si     1       4.000          4.000                          0.000
      7       Si     1       4.000          4.000                         -0.000
      8       Si     1       4.000          4.000                         -0.000

  Total Charge                                                            -0.000
 !-----------------------------------------------------------------------------!
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  Electronic kinetic energy:                                  13.31525592466419
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 LOWDIN POPULATION ANALYSIS

832
 *** 14:10:16 WARNING in population_analyses:lowdin_population_analysis :: ***
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 *** Overlap matrix exhibits linear dependencies. At least some            ***
 *** eigenvalues have been quenched.                                       ***


 #  Atom  Element  Kind  Atomic population                Net charge
       1     Si       1          4.000000                 -0.000000
       2     Si       1          4.000000                  0.000000
       3     Si       1          4.000000                  0.000000
       4     Si       1          4.000000                  0.000000
       5     Si       1          4.000000                 -0.000000
       6     Si       1          4.000000                  0.000000
       7     Si       1          4.000000                 -0.000000
       8     Si       1          4.000000                 -0.000000
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 # Total charge                 32.000000                 -0.000000
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  DDAP FULL DENSITY charges:
  Atom     |    Charge

851
     1  Si    0.000000
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854
     2  Si    0.000000
     3  Si    0.000000
     4  Si    0.000000
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     5  Si   -0.000000
     6  Si   -0.000000
     7  Si   -0.000000
     8  Si   -0.000000
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  Total       0.000000


 ELECTRIC/MAGNETIC MOMENTS
  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
  Charges
    Electronic=     32.00000000    Core=   -32.00000000    Total=      0.00000000
  Dipole vectors are based on the periodic (Berry phase) operator.
  They are defined modulo integer multiples of the cell matrix [Debye].
  [X] [   26.08474943     0.00000000     0.00000000 ] [i]
  [Y]=[    0.00000000    26.08474943     0.00000000 ]*[j]
  [Z] [    0.00000000     0.00000000    26.08474943 ] [k]
  Dipole moment [Debye]
    X=   -0.00000003 Y=   -0.00000003 Z=   -0.00000002     Total=      0.00000004
  
  Eigenvalues of the occupied subspace spin            1
 ---------------------------------------------
      -0.24280735      -0.09103786      -0.09103786      -0.09103786
      -0.09103785      -0.09103785      -0.09103785       0.09085421
       0.09085421       0.09085421       0.09085422       0.09085422
       0.09085422       0.20028206       0.20028206       0.20028207
 Fermi Energy [eV] :    5.449952
  
  Lowest eigenvalues of the unoccupied subspace spin            1
 ---------------------------------------------

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  Trace(PS):                                   32.0000000000
  Electronic density on regular grids:        -31.9999999889        0.0000000111
  Core density on regular grids:               31.9999999939       -0.0000000061
  Total charge density on r-space grids:        0.0000000051
  Total charge density g-space grids:           0.0000000051


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921
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926
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928
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931
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938
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941
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1000
1001
1002
1003
1004
1005
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1007
1008
1009
1010
1011
1012
1013
1014
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1016
1017
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1020
1021
1022
1023
1024
1025
1026
1027
1028
1029
1030
1031
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1035
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1038
1039
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1080
  Core Hamiltonian energy:                                         18.0685842936
  Hartree energy:                                                  42.4117280752
  Exchange-correlation energy:                                     -9.7142583166
  Coulomb (electron-electron) energy:                               2.5271711387


 FORCES [a.u.]

  Atom    Kind        Component        X           Y           Z

     1       1          overlap     -0.000000   -0.000000   -0.000000
     1       1     overlap_admm      0.000000    0.000000    0.000000
     1       1          kinetic      0.000000    0.000000    0.000000
     1       1          gth_ppl     -0.000000   -0.000000   -0.000000
     1       1         gth_nlcc      0.000000    0.000000    0.000000
     1       1         gth_ppnl      0.000000    0.000000    0.000000
     1       1     core_overlap     -0.000000   -0.000000   -0.000000
     1       1         rho_core     -0.000000   -0.000000   -0.000000
     1       1         rho_elec     -0.000000   -0.000000   -0.000000
     1       1         rho_lri_el    0.000000    0.000000    0.000000
     1       1         ch_pulay      0.000000    0.000000    0.000000
     1       1       dispersion      0.000000    0.000000    0.000000
     1       1            other      0.000000    0.000000    0.000000
     1       1          fock_4c      0.000000    0.000000    0.000000
     1       1           hfx_ri      0.000000    0.000000    0.000000
     1       1        ehrenfest      0.000000    0.000000    0.000000
     1       1           efield      0.000000    0.000000    0.000000
     1       1              eev      0.000000    0.000000    0.000000
     1       1      mp2_non_sep      0.000000    0.000000    0.000000
     1       1          mp2_sep      0.000000    0.000000    0.000000
     1       1            total     -0.000000   -0.000000   -0.000000

     2       1          overlap      0.000000   -0.000000   -0.000000
     2       1     overlap_admm      0.000000    0.000000    0.000000
     2       1          kinetic     -0.000000   -0.000000   -0.000000
     2       1          gth_ppl      0.000000    0.000000    0.000000
     2       1         gth_nlcc      0.000000    0.000000    0.000000
     2       1         gth_ppnl     -0.000000   -0.000000   -0.000000
     2       1     core_overlap      0.000000   -0.000000   -0.000000
     2       1         rho_core     -0.000000    0.000000    0.000000
     2       1         rho_elec      0.000000    0.000000    0.000000
     2       1         rho_lri_el    0.000000    0.000000    0.000000
     2       1         ch_pulay      0.000000    0.000000    0.000000
     2       1       dispersion      0.000000    0.000000    0.000000
     2       1            other      0.000000    0.000000    0.000000
     2       1          fock_4c      0.000000    0.000000    0.000000
     2       1           hfx_ri      0.000000    0.000000    0.000000
     2       1        ehrenfest      0.000000    0.000000    0.000000
     2       1           efield      0.000000    0.000000    0.000000
     2       1              eev      0.000000    0.000000    0.000000
     2       1      mp2_non_sep      0.000000    0.000000    0.000000
     2       1          mp2_sep      0.000000    0.000000    0.000000
     2       1            total     -0.000000   -0.000000   -0.000000

     3       1          overlap     -0.000000   -0.000000    0.000000
     3       1     overlap_admm      0.000000    0.000000    0.000000
     3       1          kinetic     -0.000000    0.000000   -0.000000
     3       1          gth_ppl      0.000000    0.000000    0.000000
     3       1         gth_nlcc      0.000000    0.000000    0.000000
     3       1         gth_ppnl     -0.000000   -0.000000   -0.000000
     3       1     core_overlap     -0.000000   -0.000000    0.000000
     3       1         rho_core      0.000000    0.000000   -0.000000
     3       1         rho_elec      0.000000   -0.000000    0.000000
     3       1         rho_lri_el    0.000000    0.000000    0.000000
     3       1         ch_pulay      0.000000    0.000000    0.000000
     3       1       dispersion      0.000000    0.000000    0.000000
     3       1            other      0.000000    0.000000    0.000000
     3       1          fock_4c      0.000000    0.000000    0.000000
     3       1           hfx_ri      0.000000    0.000000    0.000000
     3       1        ehrenfest      0.000000    0.000000    0.000000
     3       1           efield      0.000000    0.000000    0.000000
     3       1              eev      0.000000    0.000000    0.000000
     3       1      mp2_non_sep      0.000000    0.000000    0.000000
     3       1          mp2_sep      0.000000    0.000000    0.000000
     3       1            total     -0.000000   -0.000000   -0.000000

     4       1          overlap     -0.000000    0.000000   -0.000000
     4       1     overlap_admm      0.000000    0.000000    0.000000
     4       1          kinetic     -0.000000   -0.000000   -0.000000
     4       1          gth_ppl      0.000000    0.000000    0.000000
     4       1         gth_nlcc      0.000000    0.000000    0.000000
     4       1         gth_ppnl     -0.000000   -0.000000   -0.000000
     4       1     core_overlap     -0.000000    0.000000   -0.000000
     4       1         rho_core      0.000000   -0.000000    0.000000
     4       1         rho_elec      0.000000    0.000000    0.000000
     4       1         rho_lri_el    0.000000    0.000000    0.000000
     4       1         ch_pulay      0.000000    0.000000    0.000000
     4       1       dispersion      0.000000    0.000000    0.000000
     4       1            other      0.000000    0.000000    0.000000
     4       1          fock_4c      0.000000    0.000000    0.000000
     4       1           hfx_ri      0.000000    0.000000    0.000000
     4       1        ehrenfest      0.000000    0.000000    0.000000
     4       1           efield      0.000000    0.000000    0.000000
     4       1              eev      0.000000    0.000000    0.000000
     4       1      mp2_non_sep      0.000000    0.000000    0.000000
     4       1          mp2_sep      0.000000    0.000000    0.000000
     4       1            total     -0.000000   -0.000000   -0.000000

     5       1          overlap      0.000000   -0.000000    0.000000
     5       1     overlap_admm      0.000000    0.000000    0.000000
     5       1          kinetic     -0.000000    0.000000   -0.000000
     5       1          gth_ppl     -0.000000   -0.000000    0.000000
     5       1         gth_nlcc      0.000000    0.000000    0.000000
     5       1         gth_ppnl      0.000000    0.000000   -0.000000
     5       1     core_overlap      0.000000    0.000000    0.000000
     5       1         rho_core      0.000000   -0.000000    0.000000
     5       1         rho_elec      0.000000   -0.000000    0.000000
     5       1         rho_lri_el    0.000000    0.000000    0.000000
     5       1         ch_pulay      0.000000    0.000000    0.000000
     5       1       dispersion      0.000000    0.000000    0.000000
     5       1            other      0.000000    0.000000    0.000000
     5       1          fock_4c      0.000000    0.000000    0.000000
     5       1           hfx_ri      0.000000    0.000000    0.000000
     5       1        ehrenfest      0.000000    0.000000    0.000000
     5       1           efield      0.000000    0.000000    0.000000
     5       1              eev      0.000000    0.000000    0.000000
     5       1      mp2_non_sep      0.000000    0.000000    0.000000
     5       1          mp2_sep      0.000000    0.000000    0.000000
     5       1            total      0.000000    0.000000    0.000000

     6       1          overlap     -0.000000   -0.000000   -0.000000
     6       1     overlap_admm      0.000000    0.000000    0.000000
     6       1          kinetic      0.000000    0.000000    0.000000
     6       1          gth_ppl     -0.000000   -0.000000   -0.000000
     6       1         gth_nlcc      0.000000    0.000000    0.000000
     6       1         gth_ppnl      0.000000    0.000000    0.000000
     6       1     core_overlap      0.000000    0.000000    0.000000
     6       1         rho_core     -0.000000   -0.000000   -0.000000
     6       1         rho_elec     -0.000000   -0.000000   -0.000000
     6       1         rho_lri_el    0.000000    0.000000    0.000000
     6       1         ch_pulay      0.000000    0.000000    0.000000
     6       1       dispersion      0.000000    0.000000    0.000000
     6       1            other      0.000000    0.000000    0.000000
     6       1          fock_4c      0.000000    0.000000    0.000000
     6       1           hfx_ri      0.000000    0.000000    0.000000
     6       1        ehrenfest      0.000000    0.000000    0.000000
     6       1           efield      0.000000    0.000000    0.000000
     6       1              eev      0.000000    0.000000    0.000000
     6       1      mp2_non_sep      0.000000    0.000000    0.000000
     6       1          mp2_sep      0.000000    0.000000    0.000000
     6       1            total      0.000000    0.000000    0.000000

     7       1          overlap      0.000000    0.000000    0.000000
     7       1     overlap_admm      0.000000    0.000000    0.000000
     7       1          kinetic      0.000000   -0.000000   -0.000000
     7       1          gth_ppl     -0.000000    0.000000   -0.000000
     7       1         gth_nlcc      0.000000    0.000000    0.000000
     7       1         gth_ppnl      0.000000   -0.000000    0.000000
     7       1     core_overlap      0.000000    0.000000    0.000000
     7       1         rho_core     -0.000000    0.000000    0.000000
     7       1         rho_elec     -0.000000    0.000000    0.000000
     7       1         rho_lri_el    0.000000    0.000000    0.000000
     7       1         ch_pulay      0.000000    0.000000    0.000000
     7       1       dispersion      0.000000    0.000000    0.000000
     7       1            other      0.000000    0.000000    0.000000
     7       1          fock_4c      0.000000    0.000000    0.000000
     7       1           hfx_ri      0.000000    0.000000    0.000000
     7       1        ehrenfest      0.000000    0.000000    0.000000
     7       1           efield      0.000000    0.000000    0.000000
     7       1              eev      0.000000    0.000000    0.000000
     7       1      mp2_non_sep      0.000000    0.000000    0.000000
     7       1          mp2_sep      0.000000    0.000000    0.000000
     7       1            total      0.000000    0.000000    0.000000

     8       1          overlap      0.000000    0.000000   -0.000000
     8       1     overlap_admm      0.000000    0.000000    0.000000
     8       1          kinetic     -0.000000   -0.000000    0.000000
     8       1          gth_ppl     -0.000000    0.000000   -0.000000
     8       1         gth_nlcc      0.000000    0.000000    0.000000
     8       1         gth_ppnl      0.000000   -0.000000    0.000000
     8       1     core_overlap      0.000000    0.000000    0.000000
     8       1         rho_core      0.000000    0.000000   -0.000000
     8       1         rho_elec      0.000000    0.000000    0.000000
     8       1         rho_lri_el    0.000000    0.000000    0.000000
     8       1         ch_pulay      0.000000    0.000000    0.000000
     8       1       dispersion      0.000000    0.000000    0.000000
     8       1            other      0.000000    0.000000    0.000000
     8       1          fock_4c      0.000000    0.000000    0.000000
     8       1           hfx_ri      0.000000    0.000000    0.000000
     8       1        ehrenfest      0.000000    0.000000    0.000000
     8       1           efield      0.000000    0.000000    0.000000
     8       1              eev      0.000000    0.000000    0.000000
     8       1      mp2_non_sep      0.000000    0.000000    0.000000
     8       1          mp2_sep      0.000000    0.000000    0.000000
     8       1            total      0.000000    0.000000    0.000000

  Sum of total                       0.000000    0.000000    0.000000

1081
 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -31.297885372811074
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1083


1084
 ATOMIC FORCES in [a.u.]
1085

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 # Atom   Kind   Element          X              Y              Z
      1      1      Si          0.00000000     0.00000000     0.00000000
      2      1      Si          0.00000000     0.00000001     0.00000001
      3      1      Si          0.00000001     0.00000001     0.00000000
      4      1      Si          0.00000001     0.00000000     0.00000001
      5      1      Si         -0.00000001    -0.00000001    -0.00000001
      6      1      Si         -0.00000001    -0.00000001    -0.00000001
      7      1      Si         -0.00000001    -0.00000001    -0.00000001
      8      1      Si         -0.00000001    -0.00000001    -0.00000001
 SUM OF ATOMIC FORCES          -0.00000000    -0.00000000    -0.00000000     0.00000000
1096

1097
 STRESS TENSOR [GPa]
1098

1099
1100
1101
1102
            X               Y               Z
  X       7.77640934     -0.00000098     -0.00000099
  Y      -0.00000098      7.77640935     -0.00000101
  Z      -0.00000099     -0.00000101      7.77640935
1103

1104
  1/3 Trace(stress tensor):   7.77640934E+00
1105

1106
  Det(stress tensor)      :   4.70259243E+02
1107
1108


1109
 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
1110

1111
          7.77640735      7.77641033      7.77641036
1112

1113
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          0.57490332     -0.79965737     -0.17330395
          0.57753686      0.54662171     -0.60634634
          0.57960102      0.24850110      0.77608624
1116

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 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                      CPU                  ACC      ACC%
 number of processed stacks                   120                    0       0.0
 matmuls inhomo. stacks                         0                    0       0.0
 matmuls total                               1676                    0       0.0
 flops  13 x    8 x   13                   173056                    0       0.0
 flops  13 x   32 x   13                  2076672                    0       0.0
 flops  13 x   13 x   16                  2141568                    0       0.0
 flops  13 x   16 x   13                  5537792                    0       0.0
 flops total                              9929088                    0       0.0
 marketing flops                         11594752
 -------------------------------------------------------------------------------
1133

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 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:            936          cutoff [a.u.]          150.00
 count for grid        2:           6240          cutoff [a.u.]           50.00
 count for grid        3:           8984          cutoff [a.u.]           16.67
 count for grid        4:           3400          cutoff [a.u.]            5.56
 total gridlevel count  :          19560
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 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------
1148

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 ROUTINE             CALLS  TOT TIME [s]  AVE VOLUME [Bytes]  PERFORMANCE [MB/s]
 MP_Group                5         0.000
 MP_Bcast               43         0.006            4534004.            31965.06
 MP_Allreduce          365         0.084                221.                0.95
 MP_Sync              6314         0.013
 MP_Alltoall           594         0.406             403848.              590.35
 MP_ISendRecv          288         0.001             148517.            36815.29
 MP_Wait              1184         0.490
 MP_ISend              336         0.001              11733.             2945.52
 MP_IRecv              336         0.000              10855.            18488.86
 MP_Recv              4621         0.008                481.              286.04
 MP_Memory             604         0.000
 -------------------------------------------------------------------------------
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 -------------------------------------------------------------------------------
 -                                                                             -
 -                           R E F E R E N C E S                               -
 -                                                                             -
 -------------------------------------------------------------------------------
 
 CP2K version 2.6.2, the CP2K developers group (2015).
 CP2K is freely available from http://www.cp2k.org/ .
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 Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. 
 PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). 
 Sparse matrix multiplication: The distributed block-compressed sparse
 row library.
 http://dx.doi.org/10.1016/j.parco.2014.03.012
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 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. 
 WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). 
 CP2K: atomistic simulations of condensed matter systems.
 http://dx.doi.org/10.1002/wcms.1159
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 Krack, M. 
 THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). 
 Pseudopotentials for H to Kr optimized for gradient-corrected
 exchange-correlation functionals.
 http://dx.doi.org/10.1007/s00214-005-0655-y
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 VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
 Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). 
 QUICKSTEP: Fast and accurate density functional calculations using a
 mixed Gaussian and plane waves approach.
 http://dx.doi.org/10.1016/j.cpc.2004.12.014
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 Frigo, M; Johnson, SG. 
 PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). 
 The design and implementation of FFTW3.
 http://dx.doi.org/10.1109/JPROC.2004.840301


 Hartwigsen, C; Goedecker, S; Hutter, J. 
 PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). 
 Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
 http://dx.doi.org/10.1103/PhysRevB.58.3641


 Lippert, G; Hutter, J; Parrinello, M. 
 MOLECULAR PHYSICS, 92 (3), 477-487 (1997). 
 A hybrid Gaussian and plane wave density functional scheme.
 http://dx.doi.org/10.1080/002689797170220


 Goedecker, S; Teter, M; Hutter, J. 
 PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). 
 Separable dual-space Gaussian pseudopotentials.
 http://dx.doi.org/10.1103/PhysRevB.54.1703


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
1231
1232
1233
1234
1235
1236
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 CP2K                                 1  1.0    0.003    0.004    6.157    6.158
 qs_forces                            1  2.0    0.073    0.215    6.084    6.084
 qs_energies_scf                      1  3.0    0.000    0.000    5.370    5.370
 scf_env_do_scf                       1  4.0    0.000    0.000    4.406    4.407
 scf_env_do_scf_inner_loop           10  5.0    0.001    0.001    4.406    4.406
 qs_rho_update_rho                   11  6.0    0.000    0.000    2.351    2.351
 calculate_rho_elec                  11  7.0    1.663    1.778    2.351    2.351
 rebuild_ks_matrix                   11  6.7    0.000    0.000    2.106    2.335
 qs_ks_build_kohn_sham_matrix        11  7.7    0.004    0.006    2.106    2.334
 sum_up_and_integrate                11  8.7    0.003    0.003    1.835    2.063
 integrate_v_rspace                  11  9.7    1.675    1.904    1.831    2.060
 qs_ks_update_qs_env                 10  6.0    0.000    0.000    1.742    1.897
 density_rs2pw                       11  8.0    0.000    0.000    0.674    0.852
 cp_dbcsr_sm_fm_multiply             17  7.6    0.000    0.000    0.469    0.730
 rs_pw_transfer                      96 10.1    0.001    0.002    0.542    0.722
 dbcsr_complete_redistribute         58  9.9    0.457    0.719    0.459    0.721
 copy_fm_to_dbcsr                    58  8.8    0.000    0.000    0.456    0.717
 qs_scf_loop_print                   10  6.0    0.000    0.001    0.450    0.705
 calculate_orthonormality            10  7.0    0.000    0.000    0.445    0.700
 rs_pw_transfer_RS2PW_150            14  9.6    0.478    0.658    0.478    0.658
 fft_wrap_pw1pw2                    132  9.6    0.002    0.002    0.520    0.528
 fft_wrap_pw1pw2_150                 63  9.8    0.054    0.059    0.475    0.493
 qs_ks_update_qs_env_forces           1  3.0    0.000    0.000    0.368    0.441
 init_scf_run                         1  4.0    0.000    0.000    0.403    0.403
 scf_env_initial_rho_setup            1  5.0    0.000    0.000    0.402    0.402
 scf_post_calculation_gpw             1  4.0    0.000    0.000    0.373    0.373
 fft3d_ps                           132 11.6    0.209    0.222    0.363    0.370
 build_core_hamiltonian_matrix_       1  3.0    0.000    0.000    0.236    0.272
 write_available_results              1  5.0    0.000    0.000    0.237    0.237
 write_mo_free_results                1  6.0    0.002    0.003    0.237    0.237
 pw_to_cube                           7  6.9    0.184    0.187    0.184    0.187
 gspace_mixing                        9  6.0    0.007    0.009    0.186    0.186
 qs_energies_init_hamiltonians        1  4.0    0.000    0.000    0.185    0.185
 potential_pw2rs                     11 10.7    0.000    0.000    0.155    0.155
 build_core_ppnl_forces               1  4.0    0.127    0.145    0.127    0.145
 build_core_hamiltonian_matrix        1  5.0    0.000    0.000    0.142    0.142
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  **** **** ******  **  PROGRAM ENDED AT                 2016-06-14 14:10:17.326
 ***** ** ***  *** **   PROGRAM RAN ON                                 lenovo700
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 **    ****   ******    PROGRAM RAN BY                                     lauri
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 ***** **    ** ** **   PROGRAM PROCESS ID                                 10797
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  **** **  *******  **  PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
                                           ab-base/parsers/cp2k/test/unittests/c
                                           p2k_2.6.2/energy_force