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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
48 49 50 51 52 53 54
 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
210 211 212 213
                                                        0                      2
                                                        1                      2
                                                        2                      2
                                                        3                      2
214 215 216 217
                                                      Sum                      8

  Process   Kind   Local molecules (global indices)
        0      1         1
218 219 220 221 222
               2
               3
               4
               5
               6
223
               7         7
224
               8
225 226

 DISTRIBUTION OF THE PARTICLES                    Process    Number of particles
227 228 229 230
                                                        0                      2
                                                        1                      2
                                                        2                      2
                                                        3                      2
231 232 233
                                                      Sum                      8

  Process   Kind   Local particles (global indices)
234
        0      1        1     7
235

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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



392 393
 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
414 415 416
 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
424 425 426 427
 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
430 431 432
 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
440 441 442 443
 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
446 447 448
 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
456 457 458 459
 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
462 463 464
 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
472 473 474 475
 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
484 485
 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
491 492
 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
498 499
 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
505 506
 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
510 511
                        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
516 517
                        0                        4                            -1
                        1                        4                            -1
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                      Sum                        8                            -1

520 521
 <distribution_2d> {      id_nr=         1      ref_count=         1,
    n_row_distribution=              8,
522
      row_distribution= (     0,     1,     1,     0,     0,     1,     1,     0,),
523
    n_col_distribution=              8,
524 525
      col_distribution= (     0,     1,     1,     0,     0,     1,     1,     0,),
    n_local_rows= (     4,),
526
      local_rows=(
527
(      1,     4,     5,     8 )
528
 ),
529
    n_local_cols= (     4,),
530
      local_cols=(
531
(      1,     4,     5,     8 )
532 533 534
 ),
    blacs_env=  group=         0, ref_count=         5,
  mepos=(       0,       0),
535 536 537
  num_pe=(       2,       2),
  blacs2mpi=      0     1
      2     3
538
  para_env=<cp_para_env id=     0>,
539
  my_pid=         0, n_pid=         4 }
540 541
 }

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 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               2952
              Total number of matrix elements:                            498888
545 546 547 548
              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
554 555 556 557
              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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559 560
 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

631 632 633 634 635 636 637

  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

646 647 648 649 650

  Core Hamiltonian energy:                                         18.3474682194
  Hartree energy:                                                  42.1175796106
  Exchange-correlation energy:                                     -9.5429219531
  Coulomb (electron-electron) energy:                               2.1318687193
651
        Maximum deviation from MO S-orthonormality                    0.2776E-14
652
        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

661 662 663 664 665

  Core Hamiltonian energy:                                         18.2312708091
  Hartree energy:                                                  42.3503780825
  Exchange-correlation energy:                                     -9.7151098081
  Coulomb (electron-electron) energy:                               2.5340985498
666
        Maximum deviation from MO S-orthonormality                    0.3109E-14
667
        Minimum/Maximum MO magnitude              0.5994E+00          0.2050E+01
668
     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

676 677 678 679 680

  Core Hamiltonian energy:                                         18.0592667329
  Hartree energy:                                                  42.3803701993
  Exchange-correlation energy:                                     -9.7135449111
  Coulomb (electron-electron) energy:                               2.5282191572
681
        Maximum deviation from MO S-orthonormality                    0.1776E-14
682
        Minimum/Maximum MO magnitude              0.5666E+00          0.2348E+01
683
     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

691 692 693 694 695

  Core Hamiltonian energy:                                         18.0647145020
  Hartree energy:                                                  42.4121545902
  Exchange-correlation energy:                                     -9.7138951069
  Coulomb (electron-electron) energy:                               2.5264107289
696
        Maximum deviation from MO S-orthonormality                    0.2331E-14
697
        Minimum/Maximum MO magnitude              0.5678E+00          0.2340E+01
698
     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

706 707 708 709 710

  Core Hamiltonian energy:                                         18.0687450544
  Hartree energy:                                                  42.4120460503
  Exchange-correlation energy:                                     -9.7140675731
  Coulomb (electron-electron) energy:                               2.5267629790
711
        Maximum deviation from MO S-orthonormality                    0.2109E-14
712
        Minimum/Maximum MO magnitude              0.5688E+00          0.2335E+01
713
     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

721 722 723 724 725

  Core Hamiltonian energy:                                         18.0686754393
  Hartree energy:                                                  42.4117950535
  Exchange-correlation energy:                                     -9.7142604426
  Coulomb (electron-electron) energy:                               2.5271673228
726
        Maximum deviation from MO S-orthonormality                    0.1513E-14
727
        Minimum/Maximum MO magnitude              0.5688E+00          0.2336E+01
728
     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

736 737 738 739 740

  Core Hamiltonian energy:                                         18.0685872217
  Hartree energy:                                                  42.4117665962
  Exchange-correlation energy:                                     -9.7142598092
  Coulomb (electron-electron) energy:                               2.5271694810
741
        Maximum deviation from MO S-orthonormality                    0.1776E-14
742
        Minimum/Maximum MO magnitude              0.5688E+00          0.2336E+01
743
     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

751 752 753 754 755

  Core Hamiltonian energy:                                         18.0685858541
  Hartree energy:                                                  42.4117283490
  Exchange-correlation energy:                                     -9.7142583272
  Coulomb (electron-electron) energy:                               2.5271711411
756
        Maximum deviation from MO S-orthonormality                    0.1679E-14
757
        Minimum/Maximum MO magnitude              0.5688E+00          0.2336E+01
758
     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

766 767 768 769 770

  Core Hamiltonian energy:                                         18.0685842971
  Hartree energy:                                                  42.4117282458
  Exchange-correlation energy:                                     -9.7142583232
  Coulomb (electron-electron) energy:                               2.5271711399
771
        Maximum deviation from MO S-orthonormality                    0.1332E-14
772
        Minimum/Maximum MO magnitude              0.5688E+00          0.2336E+01
773
    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 
789
  - 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
 !-----------------------------------------------------------------------------!
827
  Electronic kinetic energy:                                  13.31525592466419
828 829 830 831


 LOWDIN POPULATION ANALYSIS

832
 *** 14:10:16 WARNING in population_analyses:lowdin_population_analysis :: ***
833 834 835 836 837 838 839 840 841 842 843 844 845
 *** 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
846
 # Total charge                 32.000000                 -0.000000
847 848 849 850

  DDAP FULL DENSITY charges:
  Atom     |    Charge

851
     1  Si    0.000000
852 853 854
     2  Si    0.000000
     3  Si    0.000000
     4  Si    0.000000
855 856 857 858
     5  Si   -0.000000
     6  Si   -0.000000
     7  Si   -0.000000
     8  Si   -0.000000
859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884
  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


893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 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
1082 1083


1084
 ATOMIC FORCES in [a.u.]
1085

1086 1087 1088 1089 1090 1091 1092 1093 1094 1095
 # 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 1114 1115
          0.57490332     -0.79965737     -0.17330395
          0.57753686      0.54662171     -0.60634634
          0.57960102      0.24850110      0.77608624
1116

1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                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

1134 1135 1136 1137 1138 1139 1140 1141
 -------------------------------------------------------------------------------
 ----                             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
1142

1143 1144 1145 1146 1147
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------
1148

1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161
 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
 -------------------------------------------------------------------------------
1162 1163


1164 1165 1166 1167 1168 1169 1170 1171
 -------------------------------------------------------------------------------
 -                                                                             -
 -                           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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1186 1187 1188 1189 1190
 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
1191 1192


1193 1194 1195 1196 1197
 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 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266
 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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 -------------------------------------------------------------------------------

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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