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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               2016-06-13 12:25:52.025
 ***** ** ***  *** **   PROGRAM STARTED ON                             lenovo700
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 **    ****   ******    PROGRAM STARTED BY                                 lauri
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 ***** **    ** ** **   PROGRAM PROCESS ID                                 31369
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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/md/nve

 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                                                H2O-32.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                                                     H2O-32
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                             MD
 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
48 49 50 51 52 53 54
 MEMORY| MemTotal              7962024       7962024       7962024       7962024
 MEMORY| MemFree                478928        478928        478928        478928
 MEMORY| Buffers                534060        534060        534060        534060
 MEMORY| Cached                3627836       3627836       3627836       3627836
 MEMORY| Slab                   352052        352052        352052        352052
 MEMORY| SReclaimable           300796        300796        300796        300796
 MEMORY| MemLikelyFree         4941620       4941620       4941620       4941620
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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]:                                          956.487
 CELL_TOP| Vector a [angstrom     9.853     0.000     0.000    |a| =       9.853
 CELL_TOP| Vector b [angstrom     0.000     9.853     0.000    |b| =       9.853
 CELL_TOP| Vector c [angstrom     0.000     0.000     9.853    |c| =       9.853
 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]:                                              956.487
 CELL| Vector a [angstrom]:       9.853     0.000     0.000    |a| =       9.853
 CELL| Vector b [angstrom]:       0.000     9.853     0.000    |b| =       9.853
 CELL| Vector c [angstrom]:       0.000     0.000     9.853    |c| =       9.853
 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]:                                          956.487
 CELL_REF| Vector a [angstrom     9.853     0.000     0.000    |a| =       9.853
 CELL_REF| Vector b [angstrom     0.000     9.853     0.000    |b| =       9.853
 CELL_REF| Vector c [angstrom     0.000     0.000     9.853    |c| =       9.853
 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)           **
 **                                                                           **
 *******************************************************************************

 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.]:                                                100.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               100.0
 QS|                           2) grid level                                33.3
 QS|                           3) grid level                                11.1
 QS|                           4) grid level                                 3.7
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        15.0
 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


 ATOMIC KIND INFORMATION

  1. Atomic kind: O                                     Number of atoms:       2

     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    2s                8.304404       0.526521
                                                         2.457945      -0.055011
                                                         0.759736      -0.404341
                                                         0.213639      -0.086026

                          1       2    3s                8.304404       0.000000
                                                         2.457945       0.000000
                                                         0.759736       0.000000
                                                         0.213639       0.223960

                          1       3    3px               8.304404      -2.000758
                                                         2.457945      -1.321077
                                                         0.759736      -0.480331
                                                         0.213639      -0.078647
                          1       3    3py               8.304404      -2.000758
                                                         2.457945      -1.321077
                                                         0.759736      -0.480331
                                                         0.213639      -0.078647
                          1       3    3pz               8.304404      -2.000758
                                                         2.457945      -1.321077
                                                         0.759736      -0.480331
                                                         0.213639      -0.078647

                          1       4    4px               8.304404       0.000000
                                                         2.457945       0.000000
                                                         0.759736       0.000000
                                                         0.213639       0.207033
                          1       4    4py               8.304404       0.000000
                                                         2.457945       0.000000
                                                         0.759736       0.000000
                                                         0.213639       0.207033
                          1       4    4pz               8.304404       0.000000
                                                         2.457945       0.000000
                                                         0.759736       0.000000
                                                         0.213639       0.207033

                          2       1    3dx2              0.800000       1.113825
                          2       1    3dxy              0.800000       1.929201
                          2       1    3dxz              0.800000       1.929201
                          2       1    3dy2              0.800000       1.113825
                          2       1    3dyz              0.800000       1.929201
                          2       1    3dz2              0.800000       1.113825

     Potential information for                                       GTH-PADE-q6

       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:               8.154466
       Electronic configuration (s p d ...):                               2   4

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.247621  -16.580318    2.395701

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

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

                   0    0.221786   18.266917
                   1    0.256829

  2. Atomic kind: H                                     Number of atoms:       4

     Orbital Basis Set                                             DZVP-GTH-PADE

       Number of orbital shell sets:                                           2
       Number of orbital shells:                                               3
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                    5
       Number of spherical basis functions:                                    5
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    1s                8.374435      -0.083834
                                                         1.805868      -0.155208
                                                         0.485253      -0.104875
                                                         0.165824      -0.128813

                          1       2    2s                8.374435       0.000000
                                                         1.805868       0.000000
                                                         0.485253       0.000000
                                                         0.165824       0.185202

                          2       1    2px               0.700000       0.912668
                          2       1    2py               0.700000       0.912668
                          2       1    2pz               0.700000       0.912668

     Potential information for                                       GTH-PADE-q1

       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:              12.500000
       Electronic configuration (s p d ...):                                   1

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.200000   -4.180237    0.725075


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   2
                             - Atoms:                                          6
                             - Shell sets:                                    12
                             - Shells:                                        22
                             - Primitive Cartesian functions:                 30
                             - Cartesian basis functions:                     48
                             - Spherical basis functions:                     46

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


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 O    8    2.280398    9.146539    5.088696      6.00      15.9994
       2     1 O    8    1.251703    2.406261    7.769908      6.00      15.9994
       3     2 H    1    1.762019    9.820429    5.528454      1.00       1.0079
       4     2 H    1    3.095987    9.107088    5.588186      1.00       1.0079
       5     2 H    1    0.554129    2.982634    8.082024      1.00       1.0079
       6     2 H    1    1.771257    2.954779    7.182181      1.00       1.0079




 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                              50
                        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
                        --------------------------------------------------------
                        Mixing method:                           DIRECT_P_MIXING
                        --------------------------------------------------------
                        No outer SCF

 PW_GRID| Information for grid number                                          1
 PW_GRID| Cutoff [a.u.]                                                    100.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -45      44                Points:          90
 PW_GRID|   Bounds   2            -45      44                Points:          90
 PW_GRID|   Bounds   3            -45      44                Points:          90
 PW_GRID| Volume element (a.u.^3)  0.8854E-02     Volume (a.u.^3)      6454.6933
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          2
 PW_GRID| Cutoff [a.u.]                                                     33.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -27      26                Points:          54
 PW_GRID|   Bounds   2            -27      26                Points:          54
 PW_GRID|   Bounds   3            -27      26                Points:          54
 PW_GRID| Volume element (a.u.^3)  0.4099E-01     Volume (a.u.^3)      6454.6933
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          3
 PW_GRID| Cutoff [a.u.]                                                     11.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -13      13                Points:          27
 PW_GRID|   Bounds   2            -13      13                Points:          27
 PW_GRID|   Bounds   3            -13      13                Points:          27
 PW_GRID| Volume element (a.u.^3)  0.3279         Volume (a.u.^3)      6454.6933
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          4
 PW_GRID| Cutoff [a.u.]                                                      3.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -9       8                Points:          18
 PW_GRID|   Bounds   2             -9       8                Points:          18
 PW_GRID|   Bounds   3             -9       8                Points:          18
 PW_GRID| Volume element (a.u.^3)   1.107         Volume (a.u.^3)      6454.6933
 PW_GRID| Grid span                                                    FULLSPACE

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -45      44                Points:          90
 RS_GRID|   Bounds   2            -45      44                Points:          90
 RS_GRID|   Bounds   3            -45      44                Points:          90

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -27      26                Points:          54
 RS_GRID|   Bounds   2            -27      26                Points:          54
 RS_GRID|   Bounds   3            -27      26                Points:          54

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -13      13                Points:          27
 RS_GRID|   Bounds   2            -13      13                Points:          27
 RS_GRID|   Bounds   3            -13      13                Points:          27

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1             -9       8                Points:          18
 RS_GRID|   Bounds   2             -9       8                Points:          18
 RS_GRID|   Bounds   3             -9       8                Points:          18

 DISTRIBUTION OF THE PARTICLES (ROWS)
              Process row      Number of particles         Number of matrix rows
                        0                        6                            -1
                      Sum                        6                            -1

 DISTRIBUTION OF THE PARTICLES (COLUMNS)
              Process col      Number of particles      Number of matrix columns
                        0                        6                            -1
                      Sum                        6                            -1

 MD| Molecular Dynamics Protocol 
 MD| Ensemble Type                                                           NVE
 MD| Number of Time Steps                                                     10
 MD| Time Step [fs]                                                         0.50
 MD| Temperature [K]                                                      300.00
 MD| Temperature tolerance [K]                                              0.00
 MD| Print MD information every                                        1 step(s)
 MD| File type     Print frequency[steps]                             File names
 MD| Coordinates            1                                   H2O-32-pos-1.xyz
 MD| Velocities             1                                   H2O-32-vel-1.xyz
 MD| Energies               1                                      H2O-32-1.ener
 MD| Dump                  20                                   H2O-32-1.restart

 ROT| Rotational Analysis Info 
 ROT| Principal axes and moments of inertia in atomic units:
 ROT|                                1                 2                 3
 ROT| EIGENVALUES            0.176891422E+05   0.311778776E+07   0.312664946E+07
 ROT|      X                    -0.144517578       0.888853595       0.434803354
 ROT|      Y                    -0.922146151      -0.280330864       0.266572848
 ROT|      Z                     0.358833034      -0.362427777       0.860165658
 ROT| Numer of Rotovibrational vectors:     6

 Calculation of degrees of freedom
                                                      Number of atoms:         6
                                 Number of Intramolecular constraints:         0
                                 Number of Intermolecular constraints:         0
                                  Invariants(translation + rotations):         3
                                                   Degrees of freedom:        15


 Restraints Information
                                  Number of Intramolecular restraints:         0
                                  Number of Intermolecular restraints:         0
 ************************** Velocities initialization **************************
 Initial Temperature                                                    300.00 K
 COM velocity:            0.000000000000     -0.000000000000     -0.000000000000
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                 42
              Total number of matrix elements:                              2410
              Average number of particle pairs:                               42
              Maximum number of particle pairs:                               42
              Average number of matrix element:                             2410
              Maximum number of matrix elements:                            2410


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                     21
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                               21
              Maximum number of blocks per CPU:                               21
              Average number of matrix elements per CPU:                    1287
              Maximum number of matrix elements per CPU:                    1287

 Number of electrons:                                                         16
 Number of occupied orbitals:                                                  8
 Number of molecular orbitals:                                                 8

 Number of orbital functions:                                                 46
 Number of independent orbital functions:                                     46

 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                                          2.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                               8.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00
    P      4.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         1.68085                     -14.857481728656
                          2         2.15642                     -14.936142370053
                          3        0.890654E-01                 -15.701381433081
                          4        0.300038E-02                 -15.702655347039
                          5        0.124050E-02                 -15.702656532555
                          6        0.771851E-03                 -15.702656682204
                          7        0.254544E-04                 -15.702656776553
                          8        0.154783E-06                 -15.702656776662

 Energy components [Hartree]           Total Energy ::          -15.702656776662
                                        Band Energy ::           -2.982159100248
                                     Kinetic Energy ::           11.942300538966
                                   Potential Energy ::          -27.644957315628
                                      Virial (-V/T) ::            2.314877039430
                                        Core Energy ::          -26.240316547129
                                          XC Energy ::           -3.168822356033
                                     Coulomb Energy ::           13.706482126500
                       Total Pseudopotential Energy ::          -38.217120617695
                       Local Pseudopotential Energy ::          -39.522374145046
                    Nonlocal Pseudopotential Energy ::            1.305253527351
                                        Confinement ::            0.345035316001

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

                       1     0          2.000      -0.854038          -23.239548

                       1     1          4.000      -0.318521           -8.667395


 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        0.316011E-02                  -0.422390558413
                          2        0.333152E-03                  -0.422399635530
                          3        0.114302E-06                  -0.422399737491

 Energy components [Hartree]           Total Energy ::           -0.422399737491
                                        Band Energy ::           -0.193019372217
                                     Kinetic Energy ::            0.475009752129
                                   Potential Energy ::           -0.897409489620
                                      Virial (-V/T) ::            1.889244348347
                                        Core Energy ::           -0.478923189740
                                          XC Energy ::           -0.248206713182
                                     Coulomb Energy ::            0.304730165431
                       Total Pseudopotential Energy ::           -0.971460622099
                       Local Pseudopotential Energy ::           -0.971460622099
                    Nonlocal Pseudopotential Energy ::            0.000000000000
                                        Confinement ::            0.175276802303

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

                       1     0          1.000      -0.193019           -5.252324

 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           16                16.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000002170       -0.0000002170
  Core density on regular grids:               16.0000000534        0.0000000534
  Total charge density on r-space grids:       -0.0000001637
  Total charge density g-space grids:          -0.0000001637

     1 P_Mix/Diag. 0.40E+00    0.2     1.05352258       -34.0188901133 -3.40E+01

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000002783       -0.0000002783
  Core density on regular grids:               16.0000000534        0.0000000534
  Total charge density on r-space grids:       -0.0000002249
  Total charge density g-space grids:          -0.0000002249

603
     2 P_Mix/Diag. 0.40E+00    0.2     0.62083394       -34.1458289065 -1.27E-01
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000002918       -0.0000002918
  Core density on regular grids:               16.0000000534        0.0000000534
  Total charge density on r-space grids:       -0.0000002385
  Total charge density g-space grids:          -0.0000002385

611
     3 P_Mix/Diag. 0.40E+00    0.2     0.37286315       -34.2212938321 -7.55E-02
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000003015       -0.0000003015
  Core density on regular grids:               16.0000000534        0.0000000534
  Total charge density on r-space grids:       -0.0000002482
  Total charge density g-space grids:          -0.0000002482

619
     4 P_Mix/Diag. 0.40E+00    0.2     0.22179103       -34.2654647104 -4.42E-02
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000003071       -0.0000003071
  Core density on regular grids:               16.0000000534        0.0000000534
  Total charge density on r-space grids:       -0.0000002537
  Total charge density g-space grids:          -0.0000002537

627
     5 P_Mix/Diag. 0.40E+00    0.2     0.13209640       -34.2916072186 -2.61E-02
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000003104       -0.0000003104
  Core density on regular grids:               16.0000000534        0.0000000534
  Total charge density on r-space grids:       -0.0000002571
  Total charge density g-space grids:          -0.0000002571

635
     6 P_Mix/Diag. 0.40E+00    0.2     0.07865708       -34.3071779376 -1.56E-02
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000003124       -0.0000003124
  Core density on regular grids:               16.0000000534        0.0000000534
  Total charge density on r-space grids:       -0.0000002590
  Total charge density g-space grids:          -0.0000002590

643
     7 DIIS/Diag.  0.72E-03    0.2     0.04636610       -34.3164833578 -9.31E-03
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000003151       -0.0000003151
  Core density on regular grids:               16.0000000534        0.0000000534
  Total charge density on r-space grids:       -0.0000002618
  Total charge density g-space grids:          -0.0000002618

651
     8 DIIS/Diag.  0.20E-04    0.2     0.00009762       -34.3303964698 -1.39E-02
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000003152       -0.0000003152
  Core density on regular grids:               16.0000000534        0.0000000534
  Total charge density on r-space grids:       -0.0000002618
  Total charge density g-space grids:          -0.0000002618

659
     9 DIIS/Diag.  0.49E-05    0.2     0.00001488       -34.3303964709 -1.14E-09
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000003151       -0.0000003151
  Core density on regular grids:               16.0000000534        0.0000000534
  Total charge density on r-space grids:       -0.0000002618
  Total charge density g-space grids:          -0.0000002618

667
    10 DIIS/Diag.  0.52E-05    0.2     0.00000662       -34.3303964709 -1.92E-11
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  *** SCF run converged in    10 steps ***


  Electronic density on regular grids:        -16.0000003151       -0.0000003151
  Core density on regular grids:               16.0000000534        0.0000000534
  Total charge density on r-space grids:       -0.0000002618
  Total charge density g-space grids:          -0.0000002618

  Overlap energy of the core charge distribution:               0.00000017581306
  Self energy of the core charge distribution:                -87.66578109182967
679 680 681
  Core Hamiltonian energy:                                     25.75907029299689
  Hartree energy:                                              35.86422520296502
  Exchange-correlation energy:                                 -8.28791105089048
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  Total energy:                                               -34.33039647094519
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 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.632241                 -0.632241
       2     O        1          6.631909                 -0.631909
       3     H        2          0.683116                  0.316884
       4     H        2          0.688086                  0.311914
       5     H        2          0.680282                  0.319718
       6     H        2          0.684365                  0.315635
695
 # Total charge                 16.000000                 -0.000000
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 !-----------------------------------------------------------------------------!
                           Hirschfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.553                         -0.553
      2       O      1       6.000          6.549                         -0.549
      3       H      2       1.000          0.726                          0.274
      4       H      2       1.000          0.726                          0.274
      5       H      2       1.000          0.722                          0.278
      6       H      2       1.000          0.724                          0.276

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000003152       -0.0000003152
  Core density on regular grids:               16.0000000534        0.0000000534
  Total charge density on r-space grids:       -0.0000002618
  Total charge density g-space grids:          -0.0000002618


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -34.330396470966519


 MD_ENERGIES| Initialization proceeding


 ******************************** GO CP2K GO! **********************************
 INITIAL POTENTIAL ENERGY[hartree]     =                     -0.343303964710E+02
 INITIAL KINETIC ENERGY[hartree]       =                      0.712533452240E-02
 INITIAL TEMPERATURE[K]                =                                 300.000
729
 INITIAL PRESSURE[bar]                 =                      0.205783844792E+04
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 INITIAL VOLUME[bohr^3]                =                      0.645469325907E+04
 INITIAL CELL LNTHS[bohr]   =      0.1861909E+02   0.1861909E+02   0.1861909E+02
 INITIAL CELL ANGLS[deg]    =      0.9000000E+02   0.9000000E+02   0.9000000E+02
 ******************************** GO CP2K GO! **********************************

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                 42
              Total number of matrix elements:                              2410
              Average number of particle pairs:                               42
              Maximum number of particle pairs:                               42
              Average number of matrix element:                             2410
              Maximum number of matrix elements:                            2410


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                     21
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                               21
              Maximum number of blocks per CPU:                               21
              Average number of matrix elements per CPU:                    1287
              Maximum number of matrix elements per CPU:                    1287

 Number of electrons:                                                         16
 Number of occupied orbitals:                                                  8
 Number of molecular orbitals:                                                 8

 Number of orbital functions:                                                 46
 Number of independent orbital functions:                                     46

 Extrapolation method: PS Nth order


 SCF WAVEFUNCTION OPTIMIZATION

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000002766       -0.0000002766
  Core density on regular grids:               16.0000000516        0.0000000516
  Total charge density on r-space grids:       -0.0000002250
  Total charge density g-space grids:          -0.0000002250

773
     1 P_Mix/Diag. 0.40E+00    0.1     0.02774880       -34.3296113933 -3.43E+01
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000002734       -0.0000002734
  Core density on regular grids:               16.0000000516        0.0000000516
  Total charge density on r-space grids:       -0.0000002218
  Total charge density g-space grids:          -0.0000002218

781
     2 P_Mix/Diag. 0.40E+00    0.2     0.01951991       -34.3296787431 -6.73E-05
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000002744       -0.0000002744
  Core density on regular grids:               16.0000000516        0.0000000516
  Total charge density on r-space grids:       -0.0000002228
  Total charge density g-space grids:          -0.0000002228

789
     3 DIIS/Diag.  0.49E-03    0.2     0.01031306       -34.3297192958 -4.06E-05
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000002751       -0.0000002751
  Core density on regular grids:               16.0000000516        0.0000000516
  Total charge density on r-space grids:       -0.0000002235
  Total charge density g-space grids:          -0.0000002235

797
     4 DIIS/Diag.  0.53E-03    0.2     0.00066613       -34.3297788448 -5.95E-05
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000002751       -0.0000002751
  Core density on regular grids:               16.0000000516        0.0000000516
  Total charge density on r-space grids:       -0.0000002235
  Total charge density g-space grids:          -0.0000002235

805
     5 DIIS/Diag.  0.98E-03    0.2     0.00064127       -34.3297784568  3.88E-07
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000002751       -0.0000002751
  Core density on regular grids:               16.0000000516        0.0000000516
  Total charge density on r-space grids:       -0.0000002235
  Total charge density g-space grids:          -0.0000002235

813
     6 DIIS/Diag.  0.54E-03    0.2     0.00079721       -34.3297788111 -3.54E-07
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000002752       -0.0000002752
  Core density on regular grids:               16.0000000516        0.0000000516
  Total charge density on r-space grids:       -0.0000002236
  Total charge density g-space grids:          -0.0000002236

821
     7 DIIS/Diag.  0.15E-04    0.2     0.00001586       -34.3297789923 -1.81E-07
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000002752       -0.0000002752
  Core density on regular grids:               16.0000000516        0.0000000516
  Total charge density on r-space grids:       -0.0000002236
  Total charge density g-space grids:          -0.0000002236

829
     8 DIIS/Diag.  0.28E-05    0.2     0.00000552       -34.3297789925 -1.72E-10
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  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -16.0000002752       -0.0000002752
  Core density on regular grids:               16.0000000516        0.0000000516
  Total charge density on r-space grids:       -0.0000002236
  Total charge density g-space grids:          -0.0000002236

  Overlap energy of the core charge distribution:               0.00000019249220
  Self energy of the core charge distribution:                -87.66578109182967
841
  Core Hamiltonian energy:                                     25.76511274578135
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  Hartree energy:                                              35.86024116760368
  Exchange-correlation energy:                                 -8.28935200655925

  Total energy:                                               -34.32977899251168


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.635017                 -0.635017
       2     O        1          6.631140                 -0.631140
       3     H        2          0.681075                  0.318925
       4     H        2          0.687237                  0.312763
       5     H        2          0.680777                  0.319223
       6     H        2          0.684755                  0.315245
 # Total charge                 16.000000                  0.000000


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

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.556                         -0.556
      2       O      1       6.000          6.547                         -0.547
      3       H      2       1.000          0.727                          0.273
      4       H      2       1.000          0.722                          0.278
      5       H      2       1.000          0.723                          0.277
      6       H      2       1.000          0.725                          0.275

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000002752       -0.0000002752
  Core density on regular grids:               16.0000000516        0.0000000516
  Total charge density on r-space grids:       -0.0000002236
  Total charge density g-space grids:          -0.0000002236


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -34.329778992517717


 Centre of mass motion (COM):                            x =        0.0000001465
                                                         y =        0.0000001396
                                                         z =       -0.0000001680

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                                1
 TIME [fs]                    =                                         0.500000
 CONSERVED QUANTITY [hartree] =                              -0.343232456449E+02

                                              INSTANTANEOUS             AVERAGES
895
 CPU TIME [s]                 =                        4.51                 4.51
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 ENERGY DRIFT PER ATOM [K]    =          0.134159668266E+01   0.000000000000E+00
 POTENTIAL ENERGY[hartree]    =         -0.343297789925E+02  -0.343297789925E+02
 KINETIC ENERGY [hartree]     =          0.653334760734E-02   0.653334760734E-02
 TEMPERATURE [K]              =                     275.075              275.075
900
 PRESSURE [bar]               =          0.211142312994E+04   0.211142312994E+04
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 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                 43
              Total number of matrix elements:                              2475
              Average number of particle pairs:                               43
              Maximum number of particle pairs:                               43
              Average number of matrix element:                             2475
              Maximum number of matrix elements:                            2475


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                     21
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                               21
              Maximum number of blocks per CPU:                               21
              Average number of matrix elements per CPU:                    1287
              Maximum number of matrix elements per CPU:                    1287

 Number of electrons:                                                         16
 Number of occupied orbitals:                                                  8
 Number of molecular orbitals:                                                 8

 Number of orbital functions:                                                 46
 Number of independent orbital functions:                                     46

 Extrapolation method: PS Nth order


 SCF WAVEFUNCTION OPTIMIZATION

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000002333       -0.0000002333
  Core density on regular grids:               16.0000000488        0.0000000488
  Total charge density on r-space grids:       -0.0000001844
  Total charge density g-space grids:          -0.0000001844

942
     1 P_Mix/Diag. 0.40E+00    0.1     0.00659104       -34.3287800283 -3.43E+01
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000002336       -0.0000002336
  Core density on regular grids:               16.0000000488        0.0000000488
  Total charge density on r-space grids:       -0.0000001848
  Total charge density g-space grids:          -0.0000001848

950
     2 P_Mix/Diag. 0.40E+00    0.2     0.00501583       -34.3287842906 -4.26E-06
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000002335       -0.0000002335
  Core density on regular grids:               16.0000000488        0.0000000488
  Total charge density on r-space grids:       -0.0000001847
  Total charge density g-space grids:          -0.0000001847

958
     3 DIIS/Diag.  0.21E-03    0.2     0.00258674       -34.3287868703 -2.58E-06
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000002334       -0.0000002334
  Core density on regular grids:               16.0000000488        0.0000000488
  Total charge density on r-space grids:       -0.0000001846
  Total charge density g-space grids:          -0.0000001846

966
     4 DIIS/Diag.  0.19E-03    0.2     0.00030267       -34.3287906412 -3.77E-06
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000002334       -0.0000002334
  Core density on regular grids:               16.0000000488        0.0000000488
  Total charge density on r-space grids:       -0.0000001846
  Total charge density g-space grids:          -0.0000001846

974
     5 DIIS/Diag.  0.48E-03    0.2     0.00029891       -34.3287905806  6.06E-08
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000002334       -0.0000002334
  Core density on regular grids:               16.0000000488        0.0000000488
  Total charge density on r-space grids:       -0.0000001846
  Total charge density g-space grids:          -0.0000001846

982
     6 DIIS/Diag.  0.23E-03    0.2     0.00022635       -34.3287906377 -5.71E-08
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000002334       -0.0000002334
  Core density on regular grids:               16.0000000488        0.0000000488
  Total charge density on r-space grids:       -0.0000001846
  Total charge density g-space grids:          -0.0000001846

990
     7 DIIS/Diag.  0.59E-05    0.2     0.00000475       -34.3287906527 -1.50E-08
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991 992 993 994 995 996 997 998 999 1000 1001

  *** SCF run converged in     7 steps ***


  Electronic density on regular grids:        -16.0000002334       -0.0000002334
  Core density on regular grids:               16.0000000488        0.0000000488
  Total charge density on r-space grids:       -0.0000001846
  Total charge density g-space grids:          -0.0000001846

  Overlap energy of the core charge distribution:               0.00000020623838
  Self energy of the core charge distribution:                -87.66578109182967
1002 1003 1004
  Core Hamiltonian energy:                                     25.75507690270120
  Hartree energy:                                              35.86807754887060
  Exchange-correlation energy:                                 -8.28616421871343
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  Total energy:                                               -34.32879065273292


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.637717                 -0.637717
       2     O        1          6.630730                 -0.630730
       3     H        2          0.679065                  0.320935
       4     H        2          0.686456                  0.313544
       5     H        2          0.681086                  0.318914
       6     H        2          0.684946                  0.315054
1018
 # Total charge                 16.000000                 -0.000000
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1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041


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

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.559                         -0.559
      2       O      1       6.000          6.546                         -0.546
      3       H      2       1.000          0.727                          0.273
      4       H      2       1.000          0.719                          0.281
      5       H      2       1.000          0.725                          0.275
      6       H      2       1.000          0.725                          0.275

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000002334       -0.0000002334
  Core density on regular grids:               16.0000000488        0.0000000488
  Total charge density on r-space grids:       -0.0000001846
  Total charge density g-space grids:          -0.0000001846


1042
 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -34.328790652750726
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 Centre of mass motion (COM):                            x =        0.0000000879
                                                         y =        0.0000001530
                                                         z =       -0.0000002060

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                                2
 TIME [fs]                    =                                         1.000000
 CONSERVED QUANTITY [hartree] =                              -0.343232069643E+02

                                              INSTANTANEOUS             AVERAGES
1056 1057
 CPU TIME [s]                 =                        1.75                 3.13
 ENERGY DRIFT PER ATOM [K]    =          0.337732155485E+01   0.168866077743E+01
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1058 1059 1060
 POTENTIAL ENERGY[hartree]    =         -0.343287906528E+02  -0.343292848226E+02
 KINETIC ENERGY [hartree]     =          0.558368842891E-02   0.605851801813E-02
 TEMPERATURE [K]              =                     235.092              255.084
1061
 PRESSURE [bar]               =          0.189142906860E+04   0.200142609927E+04
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1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                 43
              Total number of matrix elements:                              2475
              Average number of particle pairs:                               43
              Maximum number of particle pairs:                               43
              Average number of matrix element:                             2475
              Maximum number of matrix elements:                            2475


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                     21
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                               21
              Maximum number of blocks per CPU:                               21
              Average number of matrix elements per CPU:                    1287
              Maximum number of matrix elements per CPU:                    1287

 Number of electrons:                                                         16
 Number of occupied orbitals:                                                  8
 Number of molecular orbitals:                                                 8

 Number of orbital functions:                                                 46
 Number of independent orbital functions:                                     46

 Extrapolation method: PS Nth order


 SCF WAVEFUNCTION OPTIMIZATION

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000001880       -0.0000001880
  Core density on regular grids:               16.0000000420        0.0000000420
  Total charge density on r-space grids:       -0.0000001460
  Total charge density g-space grids:          -0.0000001460

1103
     1 P_Mix/Diag. 0.40E+00    0.1     0.00332546       -34.3279972475 -3.43E+01
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000001884       -0.0000001884
  Core density on regular grids:               16.0000000420        0.0000000420
  Total charge density on r-space grids:       -0.0000001464
  Total charge density g-space grids:          -0.0000001464

1111
     2 P_Mix/Diag. 0.40E+00    0.2     0.00240315       -34.3279979326 -6.85E-07
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000001883       -0.0000001883
  Core density on regular grids:               16.0000000420        0.0000000420
  Total charge density on r-space grids:       -0.0000001463
  Total charge density g-space grids:          -0.0000001463

1119
     3 DIIS/Diag.  0.62E-04    0.2     0.00124895       -34.3279983557 -4.23E-07
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000001882       -0.0000001882
  Core density on regular grids:               16.0000000420        0.0000000420
  Total charge density on r-space grids:       -0.0000001462
  Total charge density g-space grids:          -0.0000001462

1127
     4 DIIS/Diag.  0.59E-04    0.2     0.00004296       -34.3279989764 -6.21E-07
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000001882       -0.0000001882
  Core density on regular grids:               16.0000000420        0.0000000420
  Total charge density on r-space grids:       -0.0000001462
  Total charge density g-space grids:          -0.0000001462

1135
     5 DIIS/Diag.  0.88E-04    0.2     0.00008885       -34.3279989742  2.24E-09
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1136 1137 1138 1139 1140 1141 1142

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000001882       -0.0000001882
  Core density on regular grids:               16.0000000420        0.0000000420
  Total charge density on r-space grids:       -0.0000001462
  Total charge density g-space grids:          -0.0000001462

1143
     6 DIIS/Diag.  0.29E-04    0.2     0.00003858       -34.3279989776 -3.38E-09
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000001882       -0.0000001882
  Core density on regular grids:               16.0000000420        0.0000000420
  Total charge density on r-space grids:       -0.0000001462
  Total charge density g-space grids:          -0.0000001462

1151
     7 DIIS/Diag.  0.37E-05    0.2     0.00000381       -34.3279989781 -5.34E-10
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1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162

  *** SCF run converged in     7 steps ***


  Electronic density on regular grids:        -16.0000001882       -0.0000001882
  Core density on regular grids:               16.0000000420        0.0000000420
  Total charge density on r-space grids:       -0.0000001462
  Total charge density g-space grids:          -0.0000001462

  Overlap energy of the core charge distribution:               0.00000020003836
  Self energy of the core charge distribution:                -87.66578109182967
1163 1164 1165
  Core Hamiltonian energy:                                     25.72887667508557
  Hartree energy:                                              35.88737086277402
  Exchange-correlation energy:                                 -8.27846562416592
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  Total energy:                                               -34.32799897809764


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.640245                 -0.640245
       2     O        1          6.631005                 -0.631005
       3     H        2          0.677218                  0.322782
       4     H        2          0.685709                  0.314291
       5     H        2          0.681014                  0.318986
       6     H        2          0.684809                  0.315191
 # Total charge                 16.000000                  0.000000


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

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.562                         -0.562
      2       O      1       6.000          6.546                         -0.546
      3       H      2       1.000          0.726                          0.274
      4       H      2       1.000          0.717                          0.283
      5       H      2       1.000          0.725                          0.275
      6       H      2       1.000          0.725                          0.275

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000001882       -0.0000001882
  Core density on regular grids:               16.0000000420        0.0000000420
  Total charge density on r-space grids:       -0.0000001462
  Total charge density g-space grids:          -0.0000001462


1203
 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -34.327998978110358
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 Centre of mass motion (COM):                            x =       -0.0000002613
                                                         y =        0.0000000452
                                                         z =       -0.0000000838

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                                3
 TIME [fs]                    =                                         1.500000
 CONSERVED QUANTITY [hartree] =                              -0.343231833800E+02

                                              INSTANTANEOUS             AVERAGES
1217 1218
 CPU TIME [s]                 =                        1.78                 2.68
 ENERGY DRIFT PER ATOM [K]    =          0.461854413395E+01   0.266528856293E+01
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 POTENTIAL ENERGY[hartree]    =         -0.343279989781E+02  -0.343288562078E+02
 KINETIC ENERGY [hartree]     =          0.481559812479E-02   0.564421138702E-02
 TEMPERATURE [K]              =                     202.753              237.640
1222
 PRESSURE [bar]               =          0.139945047868E+04   0.180076755907E+04
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1223 1224 1225 1226 1227 1228 1229 1230 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
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                 43
              Total number of matrix elements:                              2475
              Average number of particle pairs:                               43
              Maximum number of particle pairs:                               43
              Average number of matrix element:                             2475
              Maximum number of matrix elements:                            2475


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                     21
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                               21
              Maximum number of blocks per CPU:                               21
              Average number of matrix elements per CPU:                    1287
              Maximum number of matrix elements per CPU:                    1287

 Number of electrons:                                                         16
 Number of occupied orbitals:                                                  8
 Number of molecular orbitals:                                                 8

 Number of orbital functions:                                                 46
 Number of independent orbital functions:                                     46

 Extrapolation method: PS Nth order


 SCF WAVEFUNCTION OPTIMIZATION

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000001388       -0.0000001388
  Core density on regular grids:               16.0000000241        0.0000000241
  Total charge density on r-space grids:       -0.0000001147
  Total charge density g-space grids:          -0.0000001147

1264
     1 P_Mix/Diag. 0.40E+00    0.1     0.00128263       -34.3277537893 -3.43E+01
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000001386       -0.0000001386
  Core density on regular grids:               16.0000000241        0.0000000241
  Total charge density on r-space grids:       -0.0000001145
  Total charge density g-space grids:          -0.0000001145

1272
     2 P_Mix/Diag. 0.40E+00    0.2     0.00110377       -34.3277539868 -1.98E-07
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000001387       -0.0000001387
  Core density on regular grids:               16.0000000241        0.0000000241
  Total charge density on r-space grids:       -0.0000001146
  Total charge density g-space grids:          -0.0000001146

1280
     3 DIIS/Diag.  0.42E-04    0.2     0.00056487       -34.3277541096 -1.23E-07
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000001387       -0.0000001387
  Core density on regular grids:               16.0000000241        0.0000000241
  Total charge density on r-space grids:       -0.0000001147
  Total charge density g-space grids:          -0.0000001147

1288
     4 DIIS/Diag.  0.35E-04    0.2     0.00007055       -34.3277542899 -1.80E-07
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000001387       -0.0000001387
  Core density on regular grids:               16.0000000241        0.0000000241
  Total charge density on r-space grids:       -0.0000001147
  Total charge density g-space grids:          -0.0000001147

1296
     5 DIIS/Diag.  0.97E-04    0.2     0.00008362       -34.3277542872  2.72E-09
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000001387       -0.0000001387
  Core density on regular grids:               16.0000000241        0.0000000241
  Total charge density on r-space grids:       -0.0000001147
  Total charge density g-space grids:          -0.0000001147

1304
     6 DIIS/Diag.  0.30E-04    0.2     0.00003299       -34.3277542901 -2.88E-09
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000001387       -0.0000001387
  Core density on regular grids:               16.0000000241        0.0000000241
  Total charge density on r-space grids:       -0.0000001147
  Total charge density g-space grids:          -0.0000001147

1312
     7 DIIS/Diag.  0.26E-05    0.2     0.00000185       -34.3277542904 -2.89E-10
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  *** SCF run converged in     7 steps ***


  Electronic density on regular grids:        -16.0000001387       -0.0000001387
  Core density on regular grids:               16.0000000241        0.0000000241
  Total charge density on r-space grids:       -0.0000001147
  Total charge density g-space grids:          -0.0000001147

  Overlap energy of the core charge distribution:               0.00000016963001
  Self energy of the core charge distribution:                -87.66578109182967
1324
  Core Hamiltonian energy:                                     25.68911260163326
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  Hartree energy:                                              35.91597679859386
1326
  Exchange-correlation energy:                                 -8.26706276841986
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  Total energy:                                               -34.32775429039241


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.642547                 -0.642547
       2     O        1          6.632027                 -0.632027
       3     H        2          0.675642                  0.324358
       4     H        2          0.684937                  0.315063
       5     H        2          0.680513                  0.319487
       6     H        2          0.684334                  0.315666
1340
 # Total charge                 16.000000                 -0.000000
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 !-----------------------------------------------------------------------------!
                           Hirschfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.565                         -0.565
      2       O      1       6.000          6.547                         -0.547
      3       H      2       1.000          0.725                          0.275
      4       H      2       1.000          0.715                          0.285
      5       H      2       1.000          0.724                          0.276
      6       H      2       1.000          0.724                          0.276

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000001387       -0.0000001387
  Core density on regular grids:               16.0000000241        0.0000000241
  Total charge density on r-space grids:       -0.0000001147
  Total charge density g-space grids:          -0.0000001147


1364
 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -34.327754290395625
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 Centre of mass motion (COM):                            x =       -0.0000008538
                                                         y =       -0.0000001424
                                                         z =        0.0000002004

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                                4
 TIME [fs]                    =                                         2.000000
 CONSERVED QUANTITY [hartree] =                              -0.343231877469E+02

                                              INSTANTANEOUS             AVERAGES
1378 1379
 CPU TIME [s]                 =                        1.74                 2.44
 ENERGY DRIFT PER ATOM [K]    =          0.438871760285E+01   0.309614582291E+01
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 POTENTIAL ENERGY[hartree]    =         -0.343277542904E+02  -0.343285807284E+02
1381
 KINETIC ENERGY [hartree]     =          0.456654350095E-02   0.537479441550E-02
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 TEMPERATURE [K]              =                     192.266              226.297
1383
 PRESSURE [bar]               =          0.681345579587E+03   0.152091206420E+04
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 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                 43
              Total number of matrix elements:                              2475
              Average number of particle pairs:                               43
              Maximum number of particle pairs:                               43
              Average number of matrix element:                             2475
              Maximum number of matrix elements:                            2475


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                     21
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                               21
              Maximum number of blocks per CPU:                               21
              Average number of matrix elements per CPU:                    1287
              Maximum number of matrix elements per CPU:                    1287

 Number of electrons:                                                         16
 Number of occupied orbitals:                                                  8
 Number of molecular orbitals:                                                 8

 Number of orbital functions:                                                 46
 Number of independent orbital functions:                                     46

 Extrapolation method: PS Nth order


 SCF WAVEFUNCTION OPTIMIZATION

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000000862       -0.0000000862
  Core density on regular grids:               15.9999999978       -0.0000000022
  Total charge density on r-space grids:       -0.0000000885
  Total charge density g-space grids:          -0.0000000885

1425
     1 P_Mix/Diag. 0.40E+00    0.1     0.00145705       -34.3279973504 -3.43E+01
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000000860       -0.0000000860
  Core density on regular grids:               15.9999999978       -0.0000000022
  Total charge density on r-space grids:       -0.0000000882
  Total charge density g-space grids:          -0.0000000882

1433
     2 P_Mix/Diag. 0.40E+00    0.2     0.00127793       -34.3279975608 -2.10E-07
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000000860       -0.0000000860
  Core density on regular grids:               15.9999999978       -0.0000000022
  Total charge density on r-space grids:       -0.0000000883
  Total charge density g-space grids:          -0.0000000883

1441
     3 DIIS/Diag.  0.46E-04    0.2     0.00065443       -34.3279976937 -1.33E-07
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000000861       -0.0000000861
  Core density on regular grids:               15.9999999978       -0.0000000022
  Total charge density on r-space grids:       -0.0000000883
  Total charge density g-space grids:          -0.0000000883

1449
     4 DIIS/Diag.  0.37E-04    0.2     0.00007665       -34.3279978892 -1.95E-07
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000000861       -0.0000000861
  Core density on regular grids:               15.9999999978       -0.0000000022
  Total charge density on r-space grids:       -0.0000000883
  Total charge density g-space grids:          -0.0000000883

1457
     5 DIIS/Diag.  0.10E-03    0.2     0.00008942       -34.3279978864  2.80E-09
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000000861       -0.0000000861
  Core density on regular grids:               15.9999999978       -0.0000000022
  Total charge density on r-space grids:       -0.0000000883
  Total charge density g-space grids:          -0.0000000883

1465
     6 DIIS/Diag.  0.33E-04    0.2     0.00003834       -34.3279978893 -2.94E-09
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000000861       -0.0000000861
  Core density on regular grids:               15.9999999978       -0.0000000022
  Total charge density on r-space grids:       -0.0000000883
  Total charge density g-space grids:          -0.0000000883

1473
     7 DIIS/Diag.  0.27E-05    0.2     0.00000194       -34.3279978897 -3.35E-10
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  *** SCF run converged in     7 steps ***


  Electronic density on regular grids:        -16.0000000861       -0.0000000861
  Core density on regular grids:               15.9999999978       -0.0000000022
  Total charge density on r-space grids:       -0.0000000883
  Total charge density g-space grids:          -0.0000000883

  Overlap energy of the core charge distribution:               0.00000012679646
  Self energy of the core charge distribution:                -87.66578109182967
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  Core Hamiltonian energy:                                     25.64083925644904
  Hartree energy:                                              35.95033978458973
  Exchange-correlation energy:                                 -8.25339596567451
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  Total energy:                                               -34.32799788966896
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 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.644587                 -0.644587
       2     O        1          6.633556                 -0.633556
       3     H        2          0.674409                  0.325591
       4     H        2          0.684100                  0.315900
       5     H        2          0.679718                  0.320282
       6     H        2          0.683629                  0.316371
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 # Total charge                 16.000000                  0.000000
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 !-----------------------------------------------------------------------------!
                           Hirschfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.568                         -0.568
      2       O      1       6.000          6.549                         -0.549
      3       H      2       1.000          0.723                          0.277
      4       H      2       1.000          0.714                          0.286
      5       H      2       1.000          0.723                          0.277
      6       H      2       1.000          0.723                          0.277

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000000861       -0.0000000861
  Core density on regular grids:               15.9999999978       -0.0000000022
  Total charge density on r-space grids:       -0.0000000883
  Total charge density g-space grids:          -0.0000000883


1525
 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -34.327997889672361
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 Centre of mass motion (COM):                            x =       -0.0000016106
                                                         y =       -0.0000003631
                                                         z =        0.0000006325

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                                5
 TIME [fs]                    =                                         2.500000
 CONSERVED QUANTITY [hartree] =                              -0.343232089619E+02

                                              INSTANTANEOUS             AVERAGES
1539 1540
 CPU TIME [s]                 =                        1.72                 2.30
 ENERGY DRIFT PER ATOM [K]    =          0.327219228314E+01   0.313135511496E+01
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 POTENTIAL ENERGY[hartree]    =         -0.343279978897E+02  -0.343284641607E+02
1542
 KINETIC ENERGY [hartree]     =          0.478892780061E-02   0.525762109252E-02
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1543
 TEMPERATURE [K]              =                     201.630              221.363
1544
 PRESSURE [bar]               =         -0.173658391632E+03   0.118199797304E+04
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 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                 43
              Total number of matrix elements:                              2475
              Average number of particle pairs:                               43
              Maximum number of particle pairs:                               43
              Average number of matrix element:                             2475
              Maximum number of matrix elements:                            2475


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                     21
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                               21
              Maximum number of blocks per CPU:                               21
              Average number of matrix elements per CPU:                    1287
              Maximum number of matrix elements per CPU:                    1287

 Number of electrons:                                                         16
 Number of occupied orbitals:                                                  8
 Number of molecular orbitals:                                                 8

 Number of orbital functions:                                                 46
 Number of independent orbital functions:                                     46

 Extrapolation method: PS Nth order


 SCF WAVEFUNCTION OPTIMIZATION

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000000327       -0.0000000327
  Core density on regular grids:               15.9999999746       -0.0000000254
  Total charge density on r-space grids:       -0.0000000581
  Total charge density g-space grids:          -0.0000000581

1586
     1 P_Mix/Diag. 0.40E+00    0.1     0.00123890       -34.3284120683 -3.43E+01
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000000325       -0.0000000325
  Core density on regular grids:               15.9999999746       -0.0000000254
  Total charge density on r-space grids:       -0.0000000578
  Total charge density g-space grids:          -0.0000000578

1594
     2 P_Mix/Diag. 0.40E+00    0.2     0.00102669       -34.3284121956 -1.27E-07
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000000325       -0.0000000325
  Core density on regular grids:               15.9999999746       -0.0000000254
  Total charge density on r-space grids:       -0.0000000579
  Total charge density g-space grids:          -0.0000000579

1602
     3 DIIS/Diag.  0.36E-04    0.2     0.00052615       -34.3284122757 -8.01E-08
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000000325       -0.0000000325
  Core density on regular grids:               15.9999999746       -0.0000000254
  Total charge density on r-space grids:       -0.0000000579
  Total charge density g-space grids:          -0.0000000579

1610
     4 DIIS/Diag.  0.29E-04    0.2     0.00004993       -34.3284123935 -1.18E-07
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000000325       -0.0000000325
  Core density on regular grids:               15.9999999746       -0.0000000254
  Total charge density on r-space grids:       -0.0000000579
  Total charge density g-space grids:          -0.0000000579

1618
     5 DIIS/Diag.  0.71E-04    0.2     0.00005985       -34.3284123921  1.38E-09
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000000325       -0.0000000325
  Core density on regular grids:               15.9999999746       -0.0000000254
  Total charge density on r-space grids:       -0.0000000579
  Total charge density g-space grids:          -0.0000000579

1626
     6 DIIS/Diag.  0.26E-04    0.2     0.00003039       -34.3284123935 -1.46E-09
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000000325       -0.0000000325
  Core density on regular grids:               15.9999999746       -0.0000000254
  Total charge density on r-space grids:       -0.0000000579
  Total charge density g-space grids:          -0.0000000579

1634
     7 DIIS/Diag.  0.21E-05    0.2     0.00000154       -34.3284123938 -2.18E-10
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1635 1636 1637 1638 1639 1640 1641 1642 1643 1644 1645

  *** SCF run converged in     7 steps ***


  Electronic density on regular grids:        -16.0000000325       -0.0000000325
  Core density on regular grids:               15.9999999746       -0.0000000254
  Total charge density on r-space grids:       -0.0000000579
  Total charge density g-space grids:          -0.0000000579

  Overlap energy of the core charge distribution:               0.00000008723216
  Self energy of the core charge distribution:                -87.66578109182967
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  Core Hamiltonian energy:                                     25.59111064373451
  Hartree energy:                                              35.98565017274408
  Exchange-correlation energy:                                 -8.23939220564286
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  Total energy:                                               -34.32841239376178
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 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.646337                 -0.646337
       2     O        1          6.635184                 -0.635184
       3     H        2          0.673548                  0.326452
       4     H        2          0.683190                  0.316810
       5     H        2          0.678878                  0.321122
       6     H        2          0.682862                  0.317138
 # Total charge                 16.000000                 -0.000000


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

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.569                         -0.569
      2       O      1       6.000          6.553                         -0.553
      3       H      2       1.000          0.721                          0.279
      4       H      2       1.000          0.714                          0.286
      5       H      2       1.000          0.721                          0.279
      6       H      2       1.000          0.722                          0.278

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -16.0000000325       -0.0000000325
  Core density on regular grids:               15.9999999746       -0.0000000254
  Total charge density on r-space grids:       -0.0000000579
  Total charge density g-space grids:          -0.0000000579


1686
 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -34.328412393763919
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 Centre of mass motion (COM):                            x =       -0.0000024706
                                                         y =       -0.0000005973
                                                         z =        0.0000011754

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                                6
 TIME [fs]                    =                                         3.000000
 CONSERVED QUANTITY [hartree] =                              -0.343232275333E+02

                                              INSTANTANEOUS             AVERAGES
1700 1701
 CPU TIME [s]                 =                        1.73                 2.20
 ENERGY DRIFT PER ATOM [K]    =          0.229479431226E+01   0.299192831451E+01
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 POTENTIAL ENERGY[hartree]    =         -0.343284123938E+02  -0.343284555329E+02
 KINETIC ENERGY [hartree]     =          0.518486045882E-02   0.524549432024E-02
 TEMPERATURE [K]              =                     218.300              220.853
1705
 PRESSURE [bar]               =         -0.104767355183E+04   0.810386052224E+03
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 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                 43
              Total number of matrix elements:                              2475
              Average number of particle pairs:                               43
              Maximum number of particle pairs:                               43
              Average number of matrix element:                             2475
              Maximum number of matrix elements:                            2475


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                     21
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                               21
              Maximum number of blocks per CPU:                               21
              Average number of matrix elements per CPU:                    1287
              Maximum number of matrix elements per CPU:                    1287

 Number of electrons:                                                         16
 Number of occupied orbitals:                                                  8
 Number of molecular orbitals:                                                 8

 Number of orbital functions:                                                 46
 Number of independent orbital functions:                                     46

 Extrapolation method: PS Nth order


 SCF WAVEFUNCTION OPTIMIZATION

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999999802        0.0000000198
  Core density on regular grids:               15.9999999631       -0.0000000369
  Total charge density on r-space grids:       -0.0000000171
  Total charge density g-space grids:          -0.0000000171

1747
     1 P_Mix/Diag. 0.40E+00    0.1     0.00073750       -34.3287039410 -3.43E+01
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999999801        0.0000000199
  Core density on regular grids:               15.9999999631       -0.0000000369
  Total charge density on r-space grids:       -0.0000000170
  Total charge density g-space grids:          -0.0000000170

1755
     2 P_Mix/Diag. 0.40E+00    0.2     0.00050282       -34.3287039857 -4.47E-08
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999999801        0.0000000199
  Core density on regular grids:               15.9999999631       -0.0000000369
  Total charge density on r-space grids:       -0.0000000170
  Total charge density g-space grids:          -0.0000000170

1763
     3 DIIS/Diag.  0.18E-04    0.2     0.00026074       -34.3287040127 -2.70E-08
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999999801        0.0000000199
  Core density on regular grids:               15.9999999631       -0.0000000369
  Total charge density on r-space grids:       -0.0000000170
  Total charge density g-space grids:          -0.0000000170

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     4 DIIS/Diag.  0.15E-04    0.2     0.00000617       -34.3287040522 -3.95E-08