unittest.out 61 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               2016-06-14 11:14:51.328
 ***** ** ***  *** **   PROGRAM STARTED ON                             lenovo700
 **    ****   ******    PROGRAM STARTED BY                                 lauri
 ***** **    ** ** **   PROGRAM PROCESS ID                                  5025
  **** **  *******  **  PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
                                           ab-base/parsers/cp2k/test/unittests/c
                                           p2k_2.6.2/electronic_structure_method
                                           s/mp2

 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                           ma 13.6.2016 11.25.35 +0300
 CP2K| Program compiled on                                             lenovo700
 CP2K| Program compiled for                          Linux-x86-64-gfortran_basic
 CP2K| Input file name                                                H2O-01.inp

 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                          ../../data/EMSL_BASIS_SETS
 GLOBAL| Geminal file name                                         BASIS_GEMINAL
 GLOBAL| Potential file name                                ../../data/POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                     H2O-01
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                         ENERGY
 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              7962020       7962020       7962020       7962020
 MEMORY| MemFree               4650192       4650192       4650192       4650192
 MEMORY| Buffers                 81756         81756         81756         81756
 MEMORY| Cached                1452248       1452248       1452248       1452248
 MEMORY| Slab                   125168        125168        125168        125168
 MEMORY| SReclaimable            79148         79148         79148         79148
 MEMORY| MemLikelyFree         6263344       6263344       6263344       6263344


 *** 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]:                                          343.000
 CELL_TOP| Vector a [angstrom     7.000     0.000     0.000    |a| =       7.000
 CELL_TOP| Vector b [angstrom     0.000     7.000     0.000    |b| =       7.000
 CELL_TOP| Vector c [angstrom     0.000     0.000     7.000    |c| =       7.000
 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]:                                              343.000
 CELL| Vector a [angstrom]:       7.000     0.000     0.000    |a| =       7.000
 CELL| Vector b [angstrom]:       0.000     7.000     0.000    |b| =       7.000
 CELL| Vector c [angstrom]:       0.000     0.000     7.000    |c| =       7.000
 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]:                                          343.000
 CELL_REF| Vector a [angstrom     7.000     0.000     0.000    |a| =       7.000
 CELL_REF| Vector b [angstrom     0.000     7.000     0.000    |b| =       7.000
 CELL_REF| Vector c [angstrom     0.000     0.000     7.000    |c| =       7.000
 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

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

 *** 11:14:52 WARNING in qs_environment:qs_init_subsys :: More added MOs    ***
 *** requested than available. The full set of unoccupied MOs will be used. ***


 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| NO EXCHANGE-CORRELATION FUNCTIONAL USED.

 QS| Method:                                                                GAPW
 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.]:                                        20.0
 QS| Consistent realspace mapping and integration
 QS| Interaction thresholds: eps_pgf_orb:                                1.0E-06
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-14
 QS|                         eps_rho_gspace:                             1.0E-12
 QS|                         eps_rho_rspace:                             1.0E-12
 QS|                         eps_gvg_rspace:                             1.0E-06
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   1.0E-08
 QS| GAPW|                   eps_fit:                                    1.0E-04
 QS| GAPW|                   eps_iso:                                    1.0E-12
 QS| GAPW|                   eps_svd:                                    1.0E-08
 QS| GAPW|                   eps_cpc:                                    1.0E-12
 QS| GAPW|   atom-r-grid: quadrature:                 GC_LOG
 QS| GAPW|      atom-s-grid:  max l :                                          4
 QS| GAPW|      max_l_rho0 :                                                   2


 ATOMIC KIND INFORMATION

  1. Atomic kind: O                                     Number of atoms:       1

     Orbital Basis Set                                               aug-cc-pVDZ

       Number of orbital shell sets:                                           8
       Number of orbital shells:                                               9
       Number of primitive Cartesian functions:                               17
       Number of Cartesian basis functions:                                   25
       Number of spherical basis functions:                                   23
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    1s            11720.000000       0.569702
                                                      1759.000000       1.058352
                                                       400.800000       1.776281
                                                       113.700000       2.599412
                                                        37.030000       3.026846
                                                        13.270000       2.222394
                                                         5.025000       0.647795
                                                         1.013000       0.011119

                          1       2    2s            11720.000000      -0.252434
                                                      1759.000000      -0.480491
                                                       400.800000      -0.786300
                                                       113.700000      -1.254170
                                                        37.030000      -1.491218
                                                        13.270000      -1.610832
                                                         5.025000      -0.549798
                                                         1.013000       0.788282

                          2       1    1s                0.302300       0.290562

                          3       1    1px              17.700000       3.243619
                                                         3.854000       2.567280
                                                         1.046000       1.117669
                          3       1    1py              17.700000       3.243619
                                                         3.854000       2.567280
                                                         1.046000       1.117669
                          3       1    1pz              17.700000       3.243619
                                                         3.854000       2.567280
                                                         1.046000       1.117669

                          4       1    1px               0.275300       0.284248
                          4       1    1py               0.275300       0.284248
                          4       1    1pz               0.275300       0.284248

                          5       1    1dx2              1.185000       2.215218
                          5       1    1dxy              1.185000       3.836871
                          5       1    1dxz              1.185000       3.836871
                          5       1    1dy2              1.185000       2.215218
                          5       1    1dyz              1.185000       3.836871
                          5       1    1dz2              1.185000       2.215218

                          6       1    1s                0.078960       0.106161

                          7       1    1px               0.068560       0.050007
                          7       1    1py               0.068560       0.050007
                          7       1    1pz               0.068560       0.050007

                          8       1    1dx2              0.332000       0.239002
                          8       1    1dxy              0.332000       0.413963
                          8       1    1dxz              0.332000       0.413963
                          8       1    1dy2              0.332000       0.239002
                          8       1    1dyz              0.332000       0.413963
                          8       1    1dz2              0.332000       0.239002

     The atoms of this atomic kind are PAW atoms (GAPW):
       Hard Gaussian function radius:                                      1.512
       Rho0 radius:                                                        1.512
       Maximum GTO radius used for PAW projector construction:            24.566

     GAPW Soft Basis Set                                        aug-cc-pVDZ_soft

       Number of orbital shell sets:                                           8
       Number of orbital shells:                                               9
       Number of primitive Cartesian functions:                                9
       Number of Cartesian basis functions:                                   25
       Number of spherical basis functions:                                   23
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    1s                1.013000       0.011119

                          1       2    2s                1.013000       0.788282

                          2       1    1s                0.302300       0.290562

                          3       1    1px               3.854000       2.567280
                                                         1.046000       1.117669
                          3       1    1py               3.854000       2.567280
                                                         1.046000       1.117669
                          3       1    1pz               3.854000       2.567280
                                                         1.046000       1.117669

                          4       1    1px               0.275300       0.284248
                          4       1    1py               0.275300       0.284248
                          4       1    1pz               0.275300       0.284248

                          5       1    1dx2              1.185000       2.215218
                          5       1    1dxy              1.185000       3.836871
                          5       1    1dxz              1.185000       3.836871
                          5       1    1dy2              1.185000       2.215218
                          5       1    1dyz              1.185000       3.836871
                          5       1    1dz2              1.185000       2.215218

                          6       1    1s                0.078960       0.106161

                          7       1    1px               0.068560       0.050007
                          7       1    1py               0.068560       0.050007
                          7       1    1pz               0.068560       0.050007

                          8       1    1dx2              0.332000       0.239002
                          8       1    1dxy              0.332000       0.413963
                          8       1    1dxz              0.332000       0.413963
                          8       1    1dy2              0.332000       0.239002
                          8       1    1dyz              0.332000       0.413963
                          8       1    1dz2              0.332000       0.239002

     Potential information for                                               ALL

       Description:                                       All-electron potential
                                          Krack, Parrinello, PCCP 2, 2105 (2000)

       Gaussian exponent of the core charge distribution:               8.154466
       Electronic configuration (s p d ...):                           4   4   0

  2. Atomic kind: H                                     Number of atoms:       2

     Orbital Basis Set                                               aug-cc-pVDZ

       Number of orbital shell sets:                                           5
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                7
       Number of Cartesian basis functions:                                    9
       Number of spherical basis functions:                                    9
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    1s               13.010000       0.163548
                                                         1.962000       0.277418
                                                         0.444600       0.315749

                          2       1    1s                0.122000       0.147123

                          3       1    1px               0.727000       0.956881
                          3       1    1py               0.727000       0.956881
                          3       1    1pz               0.727000       0.956881

                          4       1    1s                0.029740       0.051041

                          5       1    1px               0.141000       0.123158
                          5       1    1py               0.141000       0.123158
                          5       1    1pz               0.141000       0.123158

     The atoms of this atomic kind are PAW atoms (GAPW):
       Hard Gaussian function radius:                                      1.200
       Rho0 radius:                                                        1.200
       Maximum GTO radius used for PAW projector construction:            24.566

     GAPW Soft Basis Set                                        aug-cc-pVDZ_soft

       Number of orbital shell sets:                                           5
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                    9
       Number of spherical basis functions:                                    9
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    1s                1.962000       0.277418
                                                         0.444600       0.315749

                          2       1    1s                0.122000       0.147123

                          3       1    1px               0.727000       0.956881
                          3       1    1py               0.727000       0.956881
                          3       1    1pz               0.727000       0.956881

                          4       1    1s                0.029740       0.051041

                          5       1    1px               0.141000       0.123158
                          5       1    1py               0.141000       0.123158
                          5       1    1pz               0.141000       0.123158

     Potential information for                                               ALL

       Description:                                       All-electron potential
                                          Krack, Parrinello, PCCP 2, 2105 (2000)

       Gaussian exponent of the core charge distribution:              12.500000
       Electronic configuration (s p d ...):                           1   0   0


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   2
                             - Atoms:                                          3
                             - Shell sets:                                    18
                             - Shells:                                        19
                             - Primitive Cartesian functions:                 31
                             - Cartesian basis functions:                     43
                             - Spherical basis functions:                     41

  Maximum angular momentum of the orbital basis functions:                     2


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 O    8    3.500000    3.500000    3.197000      8.00      15.9994
       2     2 H    1    3.500000    2.756000    3.803000      1.00       1.0079
       3     2 H    1    3.500000    4.244000    3.803000      1.00       1.0079




 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                            1000
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-05
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        added MOs                                        36 1000
                        --------------------------------------------------------
                        Mixing method:                           DIRECT_P_MIXING
                        --------------------------------------------------------
                        No outer SCF

 PW_GRID| Information for grid number                                          1
 PW_GRID| Cutoff [a.u.]                                                    300.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -54      53                Points:         108
 PW_GRID|   Bounds   2            -54      53                Points:         108
 PW_GRID|   Bounds   3            -54      53                Points:         108
 PW_GRID| Volume element (a.u.^3)  0.1837E-02     Volume (a.u.^3)      2314.6788
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          2
 PW_GRID| Cutoff [a.u.]                                                    150.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -37      37                Points:          75
 PW_GRID|   Bounds   2            -37      37                Points:          75
 PW_GRID|   Bounds   3            -37      37                Points:          75
 PW_GRID| Volume element (a.u.^3)  0.5487E-02     Volume (a.u.^3)      2314.6788
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          3
 PW_GRID| Cutoff [a.u.]                                                     50.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -22      22                Points:          45
 PW_GRID|   Bounds   2            -22      22                Points:          45
 PW_GRID|   Bounds   3            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.2540E-01     Volume (a.u.^3)      2314.6788
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          4
 PW_GRID| Cutoff [a.u.]                                                     16.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      12                Points:          25
 PW_GRID|   Bounds   2            -12      12                Points:          25
 PW_GRID|   Bounds   3            -12      12                Points:          25
 PW_GRID| Volume element (a.u.^3)  0.1481         Volume (a.u.^3)      2314.6788
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          5
 PW_GRID| Cutoff [a.u.]                                                      5.6
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       7                Points:          15
 PW_GRID|   Bounds   2             -7       7                Points:          15
 PW_GRID|   Bounds   3             -7       7                Points:          15
 PW_GRID| Volume element (a.u.^3)  0.6858         Volume (a.u.^3)      2314.6788
 PW_GRID| Grid span                                                    FULLSPACE

 POISSON| Solver                                          Martyna-Tuckerman (MT)
 POISSON| MT| Alpha                                                        7.000
 POISSON| MT| Relative cutoff                                                2.0
 POISSON| Periodicity                                                       NONE

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -37      37                Points:          75
 RS_GRID|   Bounds   2            -37      37                Points:          75
 RS_GRID|   Bounds   3            -37      37                Points:          75

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1            -12      12                Points:          25
 RS_GRID|   Bounds   2            -12      12                Points:          25
 RS_GRID|   Bounds   3            -12      12                Points:          25

 RS_GRID| Information for grid number                                          5
 RS_GRID|   Bounds   1             -7       7                Points:          15
 RS_GRID|   Bounds   2             -7       7                Points:          15
 RS_GRID|   Bounds   3             -7       7                Points:          15

 DISTRIBUTION OF THE PARTICLES (ROWS)
              Process row      Number of particles         Number of matrix rows
                        0                        3                            -1
                      Sum                        3                            -1

 DISTRIBUTION OF THE PARTICLES (COLUMNS)
              Process col      Number of particles      Number of matrix columns
                        0                        3                            -1
                      Sum                        3                            -1

  HFX_INFO| Replica ID:                                                        1
  HFX_INFO| EPS_SCHWARZ:                                                 1.0E-07
  HFX_INFO| EPS_SCHWARZ_FORCES                                           1.0E-06
  HFX_INFO| EPS_STORAGE_SCALING:                                         1.0E+00
  HFX_INFO| NBINS:                                                            64
  HFX_INFO| BLOCK_SIZE:                                                        1
  HFX_INFO| FRACTION:                                               1.0000000000
  HFX_INFO| Interaction Potential:                                       COULOMB
  HFX_INFO| Number of periodic shells considered:                           NONE
  HFX_INFO| Number of periodic cells considered:                            NONE


 MP2| using direct canonical MP2


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                  6
              Total number of matrix elements:                              1186
              Average number of particle pairs:                                6
              Maximum number of particle pairs:                                6
              Average number of matrix element:                             1186
              Maximum number of matrix elements:                            1186


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                6
              Maximum number of blocks per CPU:                                6
              Average number of matrix elements per CPU:                    1196
              Maximum number of matrix elements per CPU:                    1196

 Number of electrons:                                                         10
 Number of occupied orbitals:                                                  5
 Number of molecular orbitals:                                                41

 Number of orbital functions:                                                 41
 Number of independent orbital functions:                                     41

 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: O

 Electronic structure
    Total number of core electrons                                          0.00
    Total number of valence electrons                                       8.00
    Total number of electrons                                               8.00
    Multiplicity                                                   not specified
    S      2.00  2.00
    P      4.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         1.65655                     -73.263469138193
                          2         2.88482                     -71.503108278275
                          3        0.262695                     -74.418718704828
                          4        0.580585E-01                 -74.444016127093
                          5        0.760454E-02                 -74.445086026063
                          6        0.126757E-03                 -74.445102397602
                          7        0.654104E-05                 -74.445102401079
                          8        0.828351E-06                 -74.445102401091

 Energy components [Hartree]           Total Energy ::          -74.445102401091
                                        Band Energy ::          -40.633506626811
                                     Kinetic Energy ::           74.418789293184
                                   Potential Energy ::         -148.863891694276
                                      Virial (-V/T) ::            2.000353581510
                                        Core Energy ::         -102.956410441206
                                          XC Energy ::           -7.773369099787
                                     Coulomb Energy ::           36.284677139902

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

                       1     0          2.000     -18.768159         -510.707570
                       2     0          2.000      -0.873851          -23.778708

                       1     1          4.000      -0.337372           -9.180348


 Guess for atomic kind: H

 Electronic structure
    Total number of core electrons                                          0.00
    Total number of valence electrons                                       1.00
    Total number of electrons                                               1.00
    Multiplicity                                                   not specified
    S      1.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.823113E-02                  -0.444778274653
                          2        0.833427E-03                  -0.444877834394
                          3        0.102826E-03                  -0.444880192149
                          4        0.282136E-07                  -0.444880212296

 Energy components [Hartree]           Total Energy ::           -0.444880212296
                                        Band Energy ::           -0.232361879729
                                     Kinetic Energy ::            0.420568354334
                                   Potential Energy ::           -0.865448566630
                                      Virial (-V/T) ::            2.057807150044
                                        Core Energy ::           -0.495477856147
                                          XC Energy ::           -0.232385335983
                                     Coulomb Energy ::            0.282982979834

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

                       1     0          1.000      -0.232362           -6.322888

 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           10                10.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

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

  Trace(PS):                                   10.0000000000
  Electronic density on regular grids:         -8.1713010603        1.8286989397
  Core density on regular grids:               10.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -46.1863196294      -44.3576206865
  Total Rho_soft + Rho1_hard - Rho1_soft      -10.0000000032
  Total charge density (r-space):              -0.0000000032
  Total Rho_soft + Rho0_soft (g-space):        -0.0000000258


  HFX_MEM_INFO| Est. max. program size before HFX [MB's]:                    245
  HFX_MEM_INFO| Number of cart. primitive ERI's calculated:              4297986
  HFX_MEM_INFO| Number of sph. ERI's calculated:                          895909
  HFX_MEM_INFO| Number of sph. ERI's stored in-core:                      895909
  HFX_MEM_INFO| Number of sph. ERI's stored on disk:                           0
  HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:                    0
  HFX_MEM_INFO| Total memory consumption ERI's RAM [MB's]:                     2
  HFX_MEM_INFO| Whereof max-vals [MB's]:                                       1
  HFX_MEM_INFO| Total compression factor ERI's RAM:                         3.47
  HFX_MEM_INFO| Total memory consumption ERI's disk [MB's]:                    0
  HFX_MEM_INFO| Total compression factor ERI's disk:                        0.00
  HFX_MEM_INFO| Size of density/Fock matrix [MB's]:                            0
  HFX_MEM_INFO| Size of buffers [MB's]:                                        0
  HFX_MEM_INFO| Est. max. program size after HFX  [MB's]:                    246

     1 P_Mix/Diag. 0.40E+00    0.9     0.32045594       -75.9289934904 -7.59E+01

  Trace(PS):                                   10.0000000000
  Electronic density on regular grids:         -8.1569883043        1.8430116957
  Core density on regular grids:               10.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -42.7832414714      -40.9402296483
  Total Rho_soft + Rho1_hard - Rho1_soft      -10.0000001275
  Total charge density (r-space):              -0.0000001275
  Total Rho_soft + Rho0_soft (g-space):        -0.0000001501

     2 P_Mix/Diag. 0.40E+00    0.2     0.20143175       -75.9167116923  1.23E-02

  Trace(PS):                                   10.0000000000
  Electronic density on regular grids:         -8.1472232601        1.8527767399
  Core density on regular grids:               10.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -40.4727195313      -38.6199425818
  Total Rho_soft + Rho1_hard - Rho1_soft      -10.0000002096
  Total charge density (r-space):              -0.0000002096
  Total Rho_soft + Rho0_soft (g-space):        -0.0000002321

     3 P_Mix/Diag. 0.40E+00    0.1     0.12695831       -75.9427056932 -2.60E-02

  Trace(PS):                                   10.0000000000
  Electronic density on regular grids:         -8.1409118919        1.8590881081
  Core density on regular grids:               10.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -38.9916590244      -37.1325706526
  Total Rho_soft + Rho1_hard - Rho1_soft      -10.0000002637
  Total charge density (r-space):              -0.0000002637
  Total Rho_soft + Rho0_soft (g-space):        -0.0000002863

     4 P_Mix/Diag. 0.40E+00    0.1     0.08034934       -75.9725841715 -2.99E-02

  Trace(PS):                                   10.0000000000
  Electronic density on regular grids:         -8.1369531782        1.8630468218
  Core density on regular grids:               10.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -38.0600946396      -36.1970475184
  Total Rho_soft + Rho1_hard - Rho1_soft      -10.0000002995
  Total charge density (r-space):              -0.0000002995
  Total Rho_soft + Rho0_soft (g-space):        -0.0000003220

     5 DIIS/Diag.  0.21E-01    0.1     0.06210297       -75.9961690835 -2.36E-02

  Trace(PS):                                   10.0000000000
  Electronic density on regular grids:         -8.1306877175        1.8693122825
  Core density on regular grids:               10.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -36.5021142650      -34.6328016147
  Total Rho_soft + Rho1_hard - Rho1_soft      -10.0000003679
  Total charge density (r-space):              -0.0000003679
  Total Rho_soft + Rho0_soft (g-space):        -0.0000003904

     6 DIIS/Diag.  0.71E-02    0.2     0.00347721       -76.0408006215 -4.46E-02

  Trace(PS):                                   10.0000000000
  Electronic density on regular grids:         -8.1306946267        1.8693053733
  Core density on regular grids:               10.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -36.5465757081      -34.6772699671
  Total Rho_soft + Rho1_hard - Rho1_soft      -10.0000003676
  Total charge density (r-space):              -0.0000003676
  Total Rho_soft + Rho0_soft (g-space):        -0.0000003902

     7 DIIS/Diag.  0.17E-01    0.2     0.00606199       -76.0406882995  1.12E-04

  Trace(PS):                                   10.0000000000
  Electronic density on regular grids:         -8.1306401213        1.8693598787
  Core density on regular grids:               10.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -36.4690645391      -34.5997042928
  Total Rho_soft + Rho1_hard - Rho1_soft      -10.0000003676
  Total charge density (r-space):              -0.0000003676
  Total Rho_soft + Rho0_soft (g-space):        -0.0000003901

     8 DIIS/Diag.  0.23E-02    0.2     0.00097781       -76.0408286585 -1.40E-04

  Trace(PS):                                   10.0000000000
  Electronic density on regular grids:         -8.1306630923        1.8693369077
  Core density on regular grids:               10.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -36.4641506099      -34.5948133344
  Total Rho_soft + Rho1_hard - Rho1_soft      -10.0000003678
  Total charge density (r-space):              -0.0000003678
  Total Rho_soft + Rho0_soft (g-space):        -0.0000003904

     9 DIIS/Diag.  0.59E-03    0.1     0.00019371       -76.0408307136 -2.06E-06

  Trace(PS):                                   10.0000000000
  Electronic density on regular grids:         -8.1306509106        1.8693490894
  Core density on regular grids:               10.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -36.4626944275      -34.5933449704
  Total Rho_soft + Rho1_hard - Rho1_soft      -10.0000003677
  Total charge density (r-space):              -0.0000003677
  Total Rho_soft + Rho0_soft (g-space):        -0.0000003903

    10 DIIS/Diag.  0.11E-03    0.1     0.00004594       -76.0408307983 -8.48E-08

  Trace(PS):                                   10.0000000000
  Electronic density on regular grids:         -8.1306474853        1.8693525147
  Core density on regular grids:               10.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -36.4624421099      -34.5930892275
  Total Rho_soft + Rho1_hard - Rho1_soft      -10.0000003677
  Total charge density (r-space):              -0.0000003677
  Total Rho_soft + Rho0_soft (g-space):        -0.0000003903

    11 DIIS/Diag.  0.18E-04    0.1     0.00001029       -76.0408308017 -3.40E-09

  Trace(PS):                                   10.0000000000
  Electronic density on regular grids:         -8.1306470973        1.8693529027
  Core density on regular grids:               10.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -36.4624041398      -34.5930508694
  Total Rho_soft + Rho1_hard - Rho1_soft      -10.0000003677
  Total charge density (r-space):              -0.0000003677
  Total Rho_soft + Rho0_soft (g-space):        -0.0000003903

    12 DIIS/Diag.  0.21E-05    0.1     0.00000117       -76.0408308019 -1.25E-10

  *** SCF run converged in    12 steps ***


  Electronic density on regular grids:         -8.1306470973        1.8693529027
  Core density on regular grids:               10.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -36.4624041398      -34.5930508694
  Total Rho_soft + Rho1_hard - Rho1_soft      -10.0000003677
  Total charge density (r-space):              -0.0000003677
  Total Rho_soft + Rho0_soft (g-space):        -0.0000003903

  Overlap energy of the core charge distribution:               0.00000010767643
  Self energy of the core charge distribution:                -75.73106814560732
  Core Hamiltonian energy:                                     -5.48398484727478
  Hartree energy:                                              22.15112249250558
  Exchange-correlation energy:                                  0.00000000000000
  Hartree-Fock Exchange energy:                                -8.93438738125459

  GAPW| Exc from hard and soft atomic rho1:                     0.00000000000000
  GAPW| local Eh = 1 center integrals:                         -8.04251302790811

  Total energy:                                               -76.04083080186280


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          8.295976                 -0.295976
       2     H        2          0.852012                  0.147988
       3     H        2          0.852012                  0.147988
 # Total charge                 10.000000                 -0.000000


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

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       8.000          8.766                         -0.766
      2       H      2       1.000          0.617                          0.383
      3       H      2       1.000          0.617                          0.383

  Total Charge                                                             0.000
 !-----------------------------------------------------------------------------!


 MP2 section
 -----------

  Used number of processes per group:                                          1
  Maximum allowed memory usage per MPI processes:                      100.00 MB
  Available memory per MPI processes for MP2:                            1.00 MB

  Canonical Direct Methods:
  Maximum used batch size:                                                     5
  Number of integral recomputations:                                           1

  Total MP2 Time=                                                       0.169761
  MP2 Coulomb Energy =                                         -0.16542656732156
  MP2 Exchange Energy =                                         0.10864870149356
  MP2 Energy SO component (singlet) =                          -0.16542656732156
  MP2 Energy SS component (triplet) =                          -0.05677786582800
  Scaling factor SO                 =                           1.00000000000000
  Scaling factor SS                 =                           1.00000000000000
  Second order perturbation energy  =                          -0.22220443314956


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -76.263035235012353


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                      CPU                  ACC      ACC%
 number of processed stacks                    48                    0       0.0
 matmuls inhomo. stacks                         0                    0       0.0
 matmuls total                                 72                    0       0.0
 flops  23 x    9 x   41                   203688                    0       0.0
 flops   9 x   23 x   41                   203688                    0       0.0
 flops   9 x    9 x   41                   239112                    0       0.0
 flops  23 x   23 x   41                   520536                    0       0.0
 flops total                              1167024                    0       0.0
 marketing flops                           201720
 -------------------------------------------------------------------------------

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:           3421          cutoff [a.u.]          150.00
 count for grid        2:            685          cutoff [a.u.]           50.00
 count for grid        3:            360          cutoff [a.u.]           16.67
 count for grid        4:            184          cutoff [a.u.]            5.56
 total gridlevel count  :           4650

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

 ROUTINE             CALLS  TOT TIME [s]  AVE VOLUME [Bytes]  PERFORMANCE [MB/s]
 MP_Group                6         0.000
 MP_Bcast               90         0.000               3131.             1000.17
 MP_Allreduce          331         0.000                982.             1127.99
 MP_Sync                65         0.000
 MP_Alltoall           374         0.000               6183.             9236.06
 MP_Wait               288         0.000
 MP_comm_split           1         0.000
 MP_ISend               96         0.000              13568.             7267.03
 MP_IRecv               96         0.000              13568.            19917.55
 MP_Memory             432         0.000
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 -                           R E F E R E N C E S                               -
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 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


 Del Ben, M; Hutter, J; VandeVondele, J.
 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (11), 4177-4188 (2012).
 Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase:
 An Efficient and Massively Parallel Gaussian and Plane Waves Approach.
 http://dx.doi.org/10.1021/ct300531w


 Guidon, M; Hutter, J; VandeVondele, J.
 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (11), 3010-3021 (2009).
 Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using
 Gaussian Basis Sets.
 http://dx.doi.org/10.1021/ct900494g


 Guidon, M; Schiffmann, F; Hutter, J; VandeVondele, J.
 JOURNAL OF CHEMICAL PHYSICS, 128 (21), 214104 (2008).
 Ab initio molecular dynamics using hybrid density functionals.
 http://dx.doi.org/10.1063/1.2931945


 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


 Lippert, G; Hutter, J; Parrinello, M.
 THEORETICAL CHEMISTRY ACCOUNTS, 103 (2), 124-140 (1999).
 The Gaussian and augmented-plane-wave density functional method for ab
 initio molecular dynamics simulations.
 http://dx.doi.org/10.1007/s002140050523


 Krack, M; Parrinello, M.
 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2 (10), 2105-2112 (2000).
 All-electron ab-initio molecular dynamics.
 http://dx.doi.org/10.1039/b001167n


 Martyna, GJ; Tuckerman, ME.
 JOURNAL OF CHEMICAL PHYSICS, 110 (6), 2810-2821 (1999).
 A reciprocal space based method for treating long range interactions in
 ab initio and force-field-based calculations in clusters.
 http://dx.doi.org/10.1063/1.477923


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 -                                T I M I N G                                  -
 -                                                                             -
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 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.007    0.007    3.477    3.477
 qs_energies_scf                      1  2.0    0.001    0.001    2.862    2.862
 scf_env_do_scf                       1  3.0    0.000    0.000    2.574    2.574
 scf_env_do_scf_inner_loop           12  4.0    0.001    0.001    2.573    2.573
 qs_ks_update_qs_env                 12  5.0    0.000    0.000    1.973    1.973
 rebuild_ks_matrix                   12  6.0    0.000    0.000    1.973    1.973
 qs_ks_build_kohn_sham_matrix        12  7.0    0.002    0.002    1.973    1.973
 fft_wrap_pw1pw2                    138  9.2    0.001    0.001    0.998    0.998
 fft_wrap_pw1pw2_150                 62 10.0    0.072    0.072    0.870    0.870
 hfx_ks_matrix                       12  8.0    0.001    0.001    0.773    0.773
 integrate_four_center               12  9.0    0.004    0.004    0.771    0.771
 qs_rho_update_rho                   13  5.0    0.000    0.000    0.642    0.642
 calculate_rho_elec                  13  6.0    0.176    0.176    0.637    0.637
 fft3d_s                            139 11.2    0.614    0.614    0.629    0.629
 quickstep_create_force_env           1  2.0    0.004    0.004    0.603    0.603
 density_rs2pw                       13  7.0    0.001    0.001    0.455    0.455
 qs_init_subsys                       1  3.0    0.009    0.009    0.452    0.452
 sum_up_and_integrate                12  8.0    0.000    0.000    0.450    0.450
 integrate_v_rspace                  12  9.0    0.216    0.216    0.450    0.450
 qs_env_setup                         1  4.0    0.002    0.002    0.433    0.433
 qs_env_rebuild_pw_env                2  3.5    0.000    0.000    0.430    0.430
 pw_env_rebuild                       1  6.0    0.002    0.002    0.430    0.430
 pw_grid_setup                        5  7.0    0.025    0.025    0.420    0.420
 pw_grid_sort                         5  8.0    0.275    0.275    0.358    0.358
 prepare_gapw_den                    12  8.0    0.000    0.000    0.291    0.291
 calc_pair_dist_radii                 1 10.0    0.173    0.173    0.264    0.264
 integrate_four_center_main          12 10.0    0.001    0.001    0.262    0.262
 integrate_four_center_bin           12 11.0    0.261    0.261    0.261    0.261
 put_rho0_on_grid                    12  9.0    0.036    0.036    0.241    0.241
 calc_screening_functions             1 10.0    0.143    0.143    0.239    0.239
 potential_pw2rs                     12 10.0    0.001    0.001    0.233    0.233
 pw_poisson_solve                    12  8.0    0.074    0.074    0.233    0.233
 pw_gather_s                         77 10.8    0.205    0.205    0.205    0.205
 powell_optimize                  50804 11.0    0.187    0.187    0.187    0.187
 mp2_main                             1  3.0    0.000    0.000    0.172    0.172
 mp2_direct_energy                    1  4.0    0.000    0.000    0.170    0.170
 mp2_canonical_direct_single_ba       1  5.0    0.166    0.166    0.169    0.169
 create_qs_kind_set                   1  3.0    0.000    0.000    0.139    0.139
 read_qs_kind                         2  4.0    0.079    0.079    0.139    0.139
 MTin_create_screen_fn                1  9.0    0.009    0.009    0.125    0.125
 init_scf_run                         1  3.0    0.000    0.000    0.091    0.091
 pw_scatter_s                        61 11.8    0.088    0.088    0.088    0.088
 scf_env_initial_rho_setup            1  4.0    0.000    0.000    0.085    0.085
 sort_shells                          5  9.0    0.083    0.083    0.083    0.083
 pw_copy                             96  9.9    0.074    0.074    0.074    0.074
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  **** **** ******  **  PROGRAM ENDED AT                 2016-06-14 11:14:55.690
 ***** ** ***  *** **   PROGRAM RAN ON                                 lenovo700
 **    ****   ******    PROGRAM RAN BY                                     lauri
 ***** **    ** ** **   PROGRAM PROCESS ID                                  5025
  **** **  *******  **  PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
                                           ab-base/parsers/cp2k/test/unittests/c
                                           p2k_2.6.2/electronic_structure_method
                                           s/mp2