Si_bulk_energy_force.out 44.8 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


  **** **** ******  **  PROGRAM STARTED AT               2016-02-04 10:13:38.137
 ***** ** ***  *** **   PROGRAM STARTED ON                   lauri-Lenovo-Z50-70
 **    ****   ******    PROGRAM STARTED BY                                 lauri
 ***** **    ** ** **   PROGRAM PROCESS ID                                 30677
  **** **  *******  **  PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
                                           ab-base/parsers/cp2k/test/examples

 CP2K| version string:                                        CP2K version 2.6.2
 CP2K| source code revision number:                                    svn:15893
 CP2K| is freely available from                             http://www.cp2k.org/
 CP2K| Program compiled at                           ke 4.11.2015 08.48.42 +0200
 CP2K| Program compiled on                                   lauri-Lenovo-Z50-70
 CP2K| Program compiled for                          Linux-x86-64-gfortran_basic
 CP2K| Input file name                                  Si_bulk_energy_force.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
 GLOBAL| Global print level                                               MEDIUM
 GLOBAL| Total number of message passing processes                             1
 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
 MEMORY| MemTotal              8070384       8070384       8070384       8070384
 MEMORY| MemFree               1463328       1463328       1463328       1463328
 MEMORY| Buffers                870024        870024        870024        870024
 MEMORY| Cached                3864964       3864964       3864964       3864964
 MEMORY| Slab                   674124        674124        674124        674124
 MEMORY| SReclaimable           635132        635132        635132        635132
 MEMORY| MemLikelyFree         6833448       6833448       6833448       6833448


 *** 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

 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)           **
 **                                                                           **
 *******************************************************************************

 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




 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
 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

 PW_GRID| Information for grid number                                          2
 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

 PW_GRID| Information for grid number                                          3
 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

 PW_GRID| Information for grid number                                          4
 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

 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

 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

 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

 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

 DISTRIBUTION OF THE PARTICLES (ROWS)
              Process row      Number of particles         Number of matrix rows
                        0                        8                            -1
                      Sum                        8                            -1

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

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               2952
              Total number of matrix elements:                            498888
              Average number of particle pairs:                             2952
              Maximum number of particle pairs:                             2952
              Average number of matrix element:                           498888
              Maximum number of matrix elements:                          498888


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                     36
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                               36
              Maximum number of blocks per CPU:                               36
              Average number of matrix elements per CPU:                    6094
              Maximum number of matrix elements per CPU:                    6094

 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

     1 NoMix/Diag. 0.40E+00    0.8     0.75558724       -32.2320848878 -3.22E+01

  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

     2 Broy./Diag. 0.40E+00    1.4     0.05667976       -31.1418135481  1.09E+00

  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

     3 Broy./Diag. 0.40E+00    1.3     0.09691469       -31.1974003416 -5.56E-02

  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

     4 Broy./Diag. 0.40E+00    1.4     0.00245608       -31.3378474040 -1.40E-01

  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

     5 Broy./Diag. 0.40E+00    1.4     0.00235460       -31.3009654398  3.69E-02

  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

     6 Broy./Diag. 0.40E+00    1.4     0.00007565       -31.2972158934  3.75E-03

  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

     7 Broy./Diag. 0.40E+00    1.4     0.00009004       -31.2977293749 -5.13E-04

  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

     8 Broy./Diag. 0.40E+00    1.4     0.00000186       -31.2978454163 -1.16E-04

  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

     9 Broy./Diag. 0.40E+00    1.4     0.00000252       -31.2978835492 -3.81E-05

  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

    10 Broy./Diag. 0.40E+00    1.4     5.6405E-09       -31.2978852054 -1.66E-06

  *** 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
  Core Hamiltonian energy:                                     18.06858429706012
  Hartree energy:                                              42.41172824581675
  Exchange-correlation energy:                                 -9.71425832315954

  Total energy:                                               -31.29788520535767


 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
 !-----------------------------------------------------------------------------!

  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


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -31.297885372811063


 ATOMIC FORCES in [a.u.]

 # 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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                      CPU                  ACC      ACC%
 number of processed stacks                    11                    0       0.0
 matmuls inhomo. stacks                         0                    0       0.0
 matmuls total                                396                    0       0.0
 flops  13 x   13 x   16                  2141568                    0       0.0
 flops total                              2141568                    0       0.0
 marketing flops                          3807232
 -------------------------------------------------------------------------------

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:            360          cutoff [a.u.]          150.00
 count for grid        2:           4516          cutoff [a.u.]           50.00
 count for grid        3:           7804          cutoff [a.u.]           16.67
 count for grid        4:           3048          cutoff [a.u.]            5.56
 total gridlevel count  :          15728

 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS  TOT TIME [s]  AVE VOLUME [Bytes]  PERFORMANCE [MB/s]
 MP_Group                5         0.000
 MP_Bcast               12         0.000                  5.                0.21
 MP_Allreduce          171         0.000                 42.               37.27
 MP_Sync                 4         0.000
 MP_Alltoall           183         0.000              15743.            10992.20
 MP_Wait               264         0.000
 MP_ISend               88         0.001              13472.             1474.84
 MP_IRecv               88         0.000              13472.            12454.02
 MP_Memory             264         0.000
 -------------------------------------------------------------------------------


 -------------------------------------------------------------------------------
 -                                                                             -
 -                           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/ .

 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


 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


 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


 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


 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
 CP2K                                 1  1.0    0.003    0.003   16.366   16.366
 qs_forces                            1  2.0    0.000    0.000   16.261   16.261
 qs_energies_scf                      1  3.0    0.000    0.000   14.562   14.562
 scf_env_do_scf                       1  4.0    0.000    0.000   13.643   13.643
 scf_env_do_scf_inner_loop           10  5.0    0.001    0.001   13.643   13.643
 rebuild_ks_matrix                   11  6.7    0.000    0.000    8.995    8.995
 qs_ks_build_kohn_sham_matrix        11  7.7    0.001    0.001    8.995    8.995
 sum_up_and_integrate                11  8.7    0.004    0.004    8.711    8.711
 integrate_v_rspace                  11  9.7    8.583    8.583    8.707    8.707
 qs_ks_update_qs_env                 10  6.0    0.000    0.000    7.943    7.943
 qs_rho_update_rho                   11  6.0    0.000    0.000    5.934    5.934
 calculate_rho_elec                  11  7.0    5.683    5.683    5.934    5.934
 qs_ks_update_qs_env_forces           1  3.0    0.000    0.000    1.052    1.052
 build_core_hamiltonian_matrix_       1  3.0    0.000    0.000    0.646    0.646
 init_scf_run                         1  4.0    0.000    0.000    0.592    0.592
 scf_env_initial_rho_setup            1  5.0    0.000    0.000    0.592    0.592
 fft_wrap_pw1pw2                    120  9.8    0.001    0.001    0.547    0.547
 fft_wrap_pw1pw2_150                 54 10.1    0.027    0.027    0.500    0.500
 build_core_ppnl_forces               1  4.0    0.348    0.348    0.348    0.348
 fft3d_s                            121 11.7    0.339    0.339    0.348    0.348
 -------------------------------------------------------------------------------

  **** **** ******  **  PROGRAM ENDED AT                 2016-02-04 10:13:54.586
 ***** ** ***  *** **   PROGRAM RAN ON                       lauri-Lenovo-Z50-70
 **    ****   ******    PROGRAM RAN BY                                     lauri
 ***** **    ** ** **   PROGRAM PROCESS ID                                 30677
  **** **  *******  **  PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
                                           ab-base/parsers/cp2k/test/examples