unittest.out 191 KB
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 DBCSR| Multiplication driver                                                SMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Use subcommunicators                                                   T
 DBCSR| Use MPI combined types                                                 F
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


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  **** **** ******  **  PROGRAM STARTED AT               2016-06-13 12:07:22.388
 ***** ** ***  *** **   PROGRAM STARTED ON                             lenovo700
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 **    ****   ******    PROGRAM STARTED BY                                 lauri
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 ***** **    ** ** **   PROGRAM PROCESS ID                                 30558
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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/npt

 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-md.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-md
 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
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 MEMORY| MemTotal              7962024       7962024       7962024       7962024
 MEMORY| MemFree                764588        764588        764588        764588
 MEMORY| Buffers                532128        532128        532128        532128
 MEMORY| Cached                3585416       3585416       3585416       3585416
 MEMORY| Slab                   350512        350512        350512        350512
 MEMORY| SReclaimable           299476        299476        299476        299476
 MEMORY| MemLikelyFree         5181608       5181608       5181608       5181608
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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]:                                          216.000
 CELL_TOP| Vector a [angstrom     6.000     0.000     0.000    |a| =       6.000
 CELL_TOP| Vector b [angstrom     0.000     6.000     0.000    |b| =       6.000
 CELL_TOP| Vector c [angstrom     0.000     0.000     6.000    |c| =       6.000
 CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000
 CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000
 CELL_TOP| Angle (a,b), gamma [degree]:                                   90.000
 CELL_TOP| Numerically orthorhombic:                                         YES

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

 CELL| Volume [angstrom^3]:                                              216.000
 CELL| Vector a [angstrom]:       6.000     0.000     0.000    |a| =       6.000
 CELL| Vector b [angstrom]:       0.000     6.000     0.000    |b| =       6.000
 CELL| Vector c [angstrom]:       0.000     0.000     6.000    |c| =       6.000
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                          216.000
 CELL_REF| Vector a [angstrom     6.000     0.000     0.000    |a| =       6.000
 CELL_REF| Vector b [angstrom     0.000     6.000     0.000    |b| =       6.000
 CELL_REF| Vector c [angstrom     0.000     0.000     6.000    |c| =       6.000
 CELL_REF| Angle (b,c), alpha [degree]:                                   90.000
 CELL_REF| Angle (a,c), beta  [degree]:                                   90.000
 CELL_REF| Angle (a,b), gamma [degree]:                                   90.000
 CELL_REF| Numerically orthorhombic:                                         YES

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... 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.]:                                        10.0
 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   -4.583298    5.333952    1.560053      6.00      15.9994
       2     1 O    8   -4.583298    8.333952    1.560053      6.00      15.9994
       3     2 H    1   -3.777666    5.331556    0.943199      1.00       1.0079
       4     2 H    1   -5.081560    4.589890    1.176941      1.00       1.0079
       5     2 H    1   -3.777666    8.331556    0.943199      1.00       1.0079
       6     2 H    1   -5.081560    7.589890    1.176941      1.00       1.0079




 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                             150
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-06
                        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            -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)  0.9257E-02     Volume (a.u.^3)      1457.6403
 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            -15      14                Points:          30
 PW_GRID|   Bounds   2            -15      14                Points:          30
 PW_GRID|   Bounds   3            -15      14                Points:          30
 PW_GRID| Volume element (a.u.^3)  0.5399E-01     Volume (a.u.^3)      1457.6403
 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             -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)  0.2499         Volume (a.u.^3)      1457.6403
 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             -4       4                Points:           9
 PW_GRID|   Bounds   2             -4       4                Points:           9
 PW_GRID|   Bounds   3             -4       4                Points:           9
 PW_GRID| Volume element (a.u.^3)   2.000         Volume (a.u.^3)      1457.6403
 PW_GRID| Grid span                                                    FULLSPACE

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 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                                          2
 RS_GRID|   Bounds   1            -15      14                Points:          30
 RS_GRID|   Bounds   2            -15      14                Points:          30
 RS_GRID|   Bounds   3            -15      14                Points:          30

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

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

 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                                                         NPT_F
 MD| Number of Time Steps                                                     10
 MD| Time Step [fs]                                                         0.50
 MD| Temperature [K]                                                      300.00
 MD| Temperature tolerance [K]                                              0.00
 MD| Pressure [Bar]                                                         1.00
 MD| Barostat time constant [  fs]                                       1000.00
 MD| Print MD information every                                        1 step(s)
 MD| File type     Print frequency[steps]                             File names
 MD| Coordinates            1                                   H2O-md-pos-1.xyz
 MD| Simulation Cel         1                                      H2O-md-1.cell
 MD| Velocities             1                                   H2O-md-vel-1.xyz
 MD| Energies               1                                      H2O-md-1.ener
 MD| Dump                  20                                   H2O-md-1.restart

 ROT| Rotational Analysis Info 
 ROT| Principal axes and moments of inertia in atomic units:
 ROT|                                1                 2                 3
 ROT| EIGENVALUES            0.178238977E+05   0.538859080E+06   0.548270055E+06
 ROT|      X                     0.009532701      -0.889798615       0.456253824
 ROT|      Y                     0.999936505       0.005740357      -0.009697089
 ROT|      Z                     0.006009396       0.456317294       0.889796839
 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

 THERMOSTAT| Thermostat Info for PARTICLES
 THERMOSTAT| Type of thermostat                               Nose-Hoover-Chains
 THERMOSTAT| Nose-Hoover-Chain length                                          3
 THERMOSTAT| Nose-Hoover-Chain time constant [  fs]                      1000.00
 THERMOSTAT| Order of Yoshida integrator                                       3
 THERMOSTAT| Number of multiple time steps                                     2
 THERMOSTAT| Initial Potential Energy                                   0.000000
 THERMOSTAT| Initial Kinetic Energy                                     0.000475
 THERMOSTAT| End of Thermostat Info for PARTICLES


 THERMOSTAT| Thermostat Info for BAROSTAT
 THERMOSTAT| Type of thermostat                               Nose-Hoover-Chains
 THERMOSTAT| Nose-Hoover-Chain length                                          3
 THERMOSTAT| Nose-Hoover-Chain time constant [  fs]                      1000.00
 THERMOSTAT| Order of Yoshida integrator                                       3
 THERMOSTAT| Number of multiple time steps                                     2
 THERMOSTAT| Initial Potential Energy                                   0.000000
 THERMOSTAT| Initial Kinetic Energy                                     0.000475
 THERMOSTAT| End of Thermostat Info for BAROSTAT

 ************************** 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:                                336
              Total number of matrix elements:                             19792
              Average number of particle pairs:                              336
              Maximum number of particle pairs:                              336
              Average number of matrix element:                            19792
              Maximum number of matrix elements:                           19792


 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:        -15.9999969259        0.0000030741
  Core density on regular grids:               15.9999999800       -0.0000000200
  Total charge density on r-space grids:        0.0000030541
  Total charge density g-space grids:           0.0000030541

620
     1 P_Mix/Diag. 0.40E+00    0.0     0.95707449       -34.0259068763 -3.40E+01
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999965263        0.0000034737
  Core density on regular grids:               15.9999999800       -0.0000000200
  Total charge density on r-space grids:        0.0000034537
  Total charge density g-space grids:           0.0000034537

     2 P_Mix/Diag. 0.40E+00    0.1     0.57869046       -34.1511917706 -1.25E-01

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999966105        0.0000033895
  Core density on regular grids:               15.9999999800       -0.0000000200
  Total charge density on r-space grids:        0.0000033695
  Total charge density g-space grids:           0.0000033695

     3 P_Mix/Diag. 0.40E+00    0.1     0.34970674       -34.2267614186 -7.56E-02

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999966223        0.0000033777
  Core density on regular grids:               15.9999999800       -0.0000000200
  Total charge density on r-space grids:        0.0000033577
  Total charge density g-space grids:           0.0000033577

     4 P_Mix/Diag. 0.40E+00    0.1     0.20884438       -34.2711087143 -4.43E-02

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999966330        0.0000033670
  Core density on regular grids:               15.9999999800       -0.0000000200
  Total charge density on r-space grids:        0.0000033470
  Total charge density g-space grids:           0.0000033470

     5 P_Mix/Diag. 0.40E+00    0.1     0.12476299       -34.2973842627 -2.63E-02

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999966378        0.0000033622
  Core density on regular grids:               15.9999999800       -0.0000000200
  Total charge density on r-space grids:        0.0000033422
  Total charge density g-space grids:           0.0000033422

     6 P_Mix/Diag. 0.40E+00    0.1     0.07444600       -34.3130431388 -1.57E-02

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999966404        0.0000033596
  Core density on regular grids:               15.9999999800       -0.0000000200
  Total charge density on r-space grids:        0.0000033396
  Total charge density g-space grids:           0.0000033396

     7 DIIS/Diag.  0.51E-03    0.1     0.04403247       -34.3224040715 -9.36E-03

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999966429        0.0000033571
  Core density on regular grids:               15.9999999800       -0.0000000200
  Total charge density on r-space grids:        0.0000033371
  Total charge density g-space grids:           0.0000033371

     8 DIIS/Diag.  0.34E-04    0.1     0.00010921       -34.3364035284 -1.40E-02

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999966429        0.0000033571
  Core density on regular grids:               15.9999999800       -0.0000000200
  Total charge density on r-space grids:        0.0000033371
  Total charge density g-space grids:           0.0000033371

     9 DIIS/Diag.  0.13E-04    0.1     0.00001091       -34.3364035303 -1.91E-09

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999966429        0.0000033571
  Core density on regular grids:               15.9999999800       -0.0000000200
  Total charge density on r-space grids:        0.0000033371
  Total charge density g-space grids:           0.0000033371

    10 DIIS/Diag.  0.48E-05    0.1     0.00001522       -34.3364035304 -9.96E-11

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999966429        0.0000033571
  Core density on regular grids:               15.9999999800       -0.0000000200
  Total charge density on r-space grids:        0.0000033371
  Total charge density g-space grids:           0.0000033371

    11 DIIS/Diag.  0.22E-05    0.1     0.00000382       -34.3364035304 -2.55E-11

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999966429        0.0000033571
  Core density on regular grids:               15.9999999800       -0.0000000200
  Total charge density on r-space grids:        0.0000033371
  Total charge density g-space grids:           0.0000033371

708
    12 DIIS/Diag.  0.38E-06    0.1     0.00000054       -34.3364035304 -5.29E-12
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  *** SCF run converged in    12 steps ***


  Electronic density on regular grids:        -15.9999966429        0.0000033571
  Core density on regular grids:               15.9999999800       -0.0000000200
  Total charge density on r-space grids:        0.0000033371
  Total charge density g-space grids:           0.0000033371

  Overlap energy of the core charge distribution:               0.00000005862748
  Self energy of the core charge distribution:                -87.66578109182967
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  Core Hamiltonian energy:                                     25.56682954769509
  Hartree energy:                                              35.99884009118040
  Exchange-correlation energy:                                 -8.23629213607864
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  Total energy:                                               -34.33640353040533


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.620722                 -0.620722
       2     O        1          6.621838                 -0.621838
       3     H        2          0.700073                  0.299927
       4     H        2          0.679117                  0.320883
       5     H        2          0.698066                  0.301934
       6     H        2          0.680183                  0.319817
 # Total charge                 16.000000                 -0.000000


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

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.543                         -0.543
      2       O      1       6.000          6.543                         -0.543
      3       H      2       1.000          0.723                          0.277
      4       H      2       1.000          0.734                          0.266
      5       H      2       1.000          0.723                          0.277
      6       H      2       1.000          0.734                          0.266

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999966429        0.0000033571
  Core density on regular grids:               15.9999999800       -0.0000000200
  Total charge density on r-space grids:        0.0000033371
  Total charge density g-space grids:           0.0000033371


760
 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -34.336403530405377
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 MD_ENERGIES| Initialization proceeding


 ******************************** GO CP2K GO! **********************************
 INITIAL POTENTIAL ENERGY[hartree]     =                     -0.343364035304E+02
 INITIAL KINETIC ENERGY[hartree]       =                      0.712533452240E-02
 INITIAL TEMPERATURE[K]                =                                 300.000
 INITIAL BAROSTAT TEMP[K]              =                      0.300000000000E+03
771
 INITIAL PRESSURE[bar]                 =                     -0.192828092559E+04
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 INITIAL VOLUME[bohr^3]                =                      0.145764026995E+04
 INITIAL CELL LNTHS[bohr]   =      0.1133836E+02   0.1133836E+02   0.1133836E+02
 INITIAL CELL ANGLS[deg]    =      0.9000000E+02   0.9000000E+02   0.9000000E+02
 ******************************** GO CP2K GO! **********************************

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:           1508          cutoff [a.u.]          100.00
 count for grid        2:           1272          cutoff [a.u.]           33.33
 count for grid        3:           1366          cutoff [a.u.]           11.11
 count for grid        4:            240          cutoff [a.u.]            3.70
 total gridlevel count  :           4386

 PW_GRID| Information for grid number                                          5
 PW_GRID| Cutoff [a.u.]                                                    100.0
 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)  0.9261E-02     Volume (a.u.^3)      1458.2775
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          6
 PW_GRID| Cutoff [a.u.]                                                     33.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -15      14                Points:          30
 PW_GRID|   Bounds   2            -15      14                Points:          30
 PW_GRID|   Bounds   3            -15      14                Points:          30
 PW_GRID| Volume element (a.u.^3)  0.5401E-01     Volume (a.u.^3)      1458.2775
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          7
 PW_GRID| Cutoff [a.u.]                                                     11.1
 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)  0.2500         Volume (a.u.^3)      1458.2775
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          8
 PW_GRID| Cutoff [a.u.]                                                      3.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -4       4                Points:           9
 PW_GRID|   Bounds   2             -4       4                Points:           9
 PW_GRID|   Bounds   3             -4       4                Points:           9
 PW_GRID| Volume element (a.u.^3)   2.000         Volume (a.u.^3)      1458.2775
 PW_GRID| Grid span                                                    FULLSPACE

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          5
 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                                          6
 RS_GRID|   Bounds   1            -15      14                Points:          30
 RS_GRID|   Bounds   2            -15      14                Points:          30
 RS_GRID|   Bounds   3            -15      14                Points:          30

 RS_GRID| Information for grid number                                          7
 RS_GRID|   Bounds   1             -9       8                Points:          18
 RS_GRID|   Bounds   2             -9       8                Points:          18
 RS_GRID|   Bounds   3             -9       8                Points:          18

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

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                336
              Total number of matrix elements:                             19792
              Average number of particle pairs:                              336
              Maximum number of particle pairs:                              336
              Average number of matrix element:                            19792
              Maximum number of matrix elements:                           19792


 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:        -15.9999965542        0.0000034458
  Core density on regular grids:               15.9999999888       -0.0000000112
  Total charge density on r-space grids:        0.0000034346
  Total charge density g-space grids:           0.0000034346

     1 P_Mix/Diag. 0.40E+00    0.1     0.02449804       -34.3364859238 -3.43E+01

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999965524        0.0000034476
  Core density on regular grids:               15.9999999888       -0.0000000112
  Total charge density on r-space grids:        0.0000034364
  Total charge density g-space grids:           0.0000034364

     2 P_Mix/Diag. 0.40E+00    0.1     0.01592153       -34.3365472482 -6.13E-05

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999965519        0.0000034481
  Core density on regular grids:               15.9999999888       -0.0000000112
  Total charge density on r-space grids:        0.0000034369
  Total charge density g-space grids:           0.0000034369

     3 DIIS/Diag.  0.47E-03    0.1     0.00862525       -34.3365840027 -3.68E-05

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999965511        0.0000034489
  Core density on regular grids:               15.9999999888       -0.0000000112
  Total charge density on r-space grids:        0.0000034377
  Total charge density g-space grids:           0.0000034377

     4 DIIS/Diag.  0.34E-03    0.1     0.00023233       -34.3366381995 -5.42E-05

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999965511        0.0000034489
  Core density on regular grids:               15.9999999888       -0.0000000112
  Total charge density on r-space grids:        0.0000034377
  Total charge density g-space grids:           0.0000034377

     5 DIIS/Diag.  0.52E-03    0.1     0.00024485       -34.3366380430  1.57E-07

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999965512        0.0000034488
  Core density on regular grids:               15.9999999888       -0.0000000112
  Total charge density on r-space grids:        0.0000034376
  Total charge density g-space grids:           0.0000034376

     6 DIIS/Diag.  0.35E-03    0.1     0.00041582       -34.3366382082 -1.65E-07

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999965512        0.0000034488
  Core density on regular grids:               15.9999999888       -0.0000000112
  Total charge density on r-space grids:        0.0000034376
  Total charge density g-space grids:           0.0000034376

     7 DIIS/Diag.  0.21E-04    0.1     0.00001730       -34.3366383113 -1.03E-07

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999965512        0.0000034488
  Core density on regular grids:               15.9999999888       -0.0000000112
  Total charge density on r-space grids:        0.0000034376
  Total charge density g-space grids:           0.0000034376

     8 DIIS/Diag.  0.25E-05    0.1     0.00000684       -34.3366383116 -3.31E-10

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999965512        0.0000034488
  Core density on regular grids:               15.9999999888       -0.0000000112
  Total charge density on r-space grids:        0.0000034376
  Total charge density g-space grids:           0.0000034376

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     9 DIIS/Diag.  0.53E-06    0.1     0.00000154       -34.3366383116 -5.68E-14
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999965512        0.0000034488
  Core density on regular grids:               15.9999999888       -0.0000000112
  Total charge density on r-space grids:        0.0000034376
  Total charge density g-space grids:           0.0000034376

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    10 DIIS/Diag.  0.62E-07    0.1     0.00000013       -34.3366383116 -9.17E-13
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  *** SCF run converged in    10 steps ***


  Electronic density on regular grids:        -15.9999965512        0.0000034488
  Core density on regular grids:               15.9999999888       -0.0000000112
  Total charge density on r-space grids:        0.0000034376
  Total charge density g-space grids:           0.0000034376

  Overlap energy of the core charge distribution:               0.00000005920863
  Self energy of the core charge distribution:                -87.66578109182967
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  Core Hamiltonian energy:                                     25.57277665956342
  Hartree energy:                                              35.99443962305115
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  Exchange-correlation energy:                                 -8.23807356159897

  Total energy:                                               -34.33663831160543


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.621854                 -0.621854
       2     O        1          6.619759                 -0.619759
       3     H        2          0.699007                  0.300993
       4     H        2          0.680398                  0.319602
       5     H        2          0.698264                  0.301736
       6     H        2          0.680719                  0.319281
 # Total charge                 16.000000                  0.000000


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

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.545                         -0.545
      2       O      1       6.000          6.541                         -0.541
      3       H      2       1.000          0.725                          0.275
      4       H      2       1.000          0.731                          0.269
      5       H      2       1.000          0.723                          0.277
      6       H      2       1.000          0.735                          0.265

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999965512        0.0000034488
  Core density on regular grids:               15.9999999888       -0.0000000112
  Total charge density on r-space grids:        0.0000034376
  Total charge density g-space grids:           0.0000034376


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -34.336638311605313


 Centre of mass motion (COM):                            x =        0.0000063394
                                                         y =       -0.0000052638
                                                         z =       -0.0000077546

 *******************************************************************************
 ENSEMBLE TYPE                =                                            NPT_F
 STEP NUMBER                  =                                                1
 TIME [fs]                    =                                         0.500000
 CONSERVED QUANTITY [hartree] =                              -0.343240544028E+02

                                              INSTANTANEOUS             AVERAGES
1021
1022
 CPU TIME [s]                 =                        1.97                 1.97
 ENERGY DRIFT PER ATOM [K]    =         -0.337174401623E+00   0.000000000000E+00
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 POTENTIAL ENERGY[hartree]    =         -0.343366383116E+02  -0.343366383116E+02
 KINETIC ENERGY [hartree]     =          0.735803837990E-02   0.735803837990E-02
 TEMPERATURE [K]              =                     309.798              309.798
1026
 PRESSURE [bar]               =         -0.145371071470E+04  -0.145371071470E+04
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 BAROSTAT TEMP[K]             =          0.299471596664E+03   0.299471596664E+03
 VOLUME[bohr^3]               =          0.145827751823E+04   0.145827751823E+04
 CELL LNTHS[bohr]             =    0.1133758E+02   0.1134253E+02   0.1133993E+02
 AVE. CELL LNTHS[bohr]        =    0.1133758E+02   0.1134253E+02   0.1133993E+02
 CELL ANGLS[deg]              =    0.9002946E+02   0.9001934E+02   0.9001314E+02
 AVE. CELL ANGLS[deg]         =    0.9002946E+02   0.9001934E+02   0.9001314E+02
 *******************************************************************************


 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:           1506          cutoff [a.u.]          100.00
 count for grid        2:           1272          cutoff [a.u.]           33.33
 count for grid        3:           1364          cutoff [a.u.]           11.11
 count for grid        4:            240          cutoff [a.u.]            3.70
 total gridlevel count  :           4382

 PW_GRID| Information for grid number                                          9
 PW_GRID| Cutoff [a.u.]                                                    100.0
 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)  0.9265E-02     Volume (a.u.^3)      1458.9137
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         10
 PW_GRID| Cutoff [a.u.]                                                     33.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -15      14                Points:          30
 PW_GRID|   Bounds   2            -15      14                Points:          30
 PW_GRID|   Bounds   3            -15      14                Points:          30
 PW_GRID| Volume element (a.u.^3)  0.5403E-01     Volume (a.u.^3)      1458.9137
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         11
 PW_GRID| Cutoff [a.u.]                                                     11.1
 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)  0.2502         Volume (a.u.^3)      1458.9137
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         12
 PW_GRID| Cutoff [a.u.]                                                      3.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -4       4                Points:           9
 PW_GRID|   Bounds   2             -4       4                Points:           9
 PW_GRID|   Bounds   3             -4       4                Points:           9
 PW_GRID| Volume element (a.u.^3)   2.001         Volume (a.u.^3)      1458.9137
 PW_GRID| Grid span                                                    FULLSPACE

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          9
 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                                         10
 RS_GRID|   Bounds   1            -15      14                Points:          30
 RS_GRID|   Bounds   2            -15      14                Points:          30
 RS_GRID|   Bounds   3            -15      14                Points:          30

 RS_GRID| Information for grid number                                         11
 RS_GRID|   Bounds   1             -9       8                Points:          18
 RS_GRID|   Bounds   2             -9       8                Points:          18
 RS_GRID|   Bounds   3             -9       8                Points:          18

 RS_GRID| Information for grid number                                         12
 RS_GRID|   Bounds   1             -4       4                Points:           9
 RS_GRID|   Bounds   2             -4       4                Points:           9
 RS_GRID|   Bounds   3             -4       4                Points:           9

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                336
              Total number of matrix elements:                             19792
              Average number of particle pairs:                              336
              Maximum number of particle pairs:                              336
              Average number of matrix element:                            19792
              Maximum number of matrix elements:                           19792


 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:        -15.9999964397        0.0000035603
  Core density on regular grids:               15.9999999991       -0.0000000009
  Total charge density on r-space grids:        0.0000035594
  Total charge density g-space grids:           0.0000035594

     1 P_Mix/Diag. 0.40E+00    0.1     0.00526704       -34.3366900752 -3.43E+01

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999964371        0.0000035629
  Core density on regular grids:               15.9999999991       -0.0000000009
  Total charge density on r-space grids:        0.0000035620
  Total charge density g-space grids:           0.0000035620

     2 P_Mix/Diag. 0.40E+00    0.1     0.00393796       -34.3366934955 -3.42E-06

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999964371        0.0000035629
  Core density on regular grids:               15.9999999991       -0.0000000009
  Total charge density on r-space grids:        0.0000035620
  Total charge density g-space grids:           0.0000035620

     3 DIIS/Diag.  0.18E-03    0.1     0.00196402       -34.3366955928 -2.10E-06

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999964366        0.0000035634
  Core density on regular grids:               15.9999999991       -0.0000000009
  Total charge density on r-space grids:        0.0000035626
  Total charge density g-space grids:           0.0000035626

     4 DIIS/Diag.  0.99E-04    0.1     0.00000052       -34.3366986738 -3.08E-06

  *** SCF run converged in     4 steps ***


  Electronic density on regular grids:        -15.9999964366        0.0000035634
  Core density on regular grids:               15.9999999991       -0.0000000009
  Total charge density on r-space grids:        0.0000035626
  Total charge density g-space grids:           0.0000035626

  Overlap energy of the core charge distribution:               0.00000006717797
  Self energy of the core charge distribution:                -87.66578109182967
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  Core Hamiltonian energy:                                     25.58909992752680
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  Hartree energy:                                              35.98272150138760
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  Exchange-correlation energy:                                 -8.24273907809343
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  Total energy:                                               -34.33669867383072
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 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.623004                 -0.623004
       2     O        1          6.618057                 -0.618057
       3     H        2          0.697640                  0.302360
       4     H        2          0.681857                  0.318143
       5     H        2          0.698121                  0.301879
       6     H        2          0.681322                  0.318678
 # Total charge                 16.000000                 -0.000000


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

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.547                         -0.547
      2       O      1       6.000          6.539                         -0.539
      3       H      2       1.000          0.727                          0.273
      4       H      2       1.000          0.728                          0.272
      5       H      2       1.000          0.723                          0.277
      6       H      2       1.000          0.736                          0.264

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999964366        0.0000035634
  Core density on regular grids:               15.9999999991       -0.0000000009
  Total charge density on r-space grids:        0.0000035626
  Total charge density g-space grids:           0.0000035626


1218
 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -34.336698673903676
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 Centre of mass motion (COM):                            x =        0.0000124969
                                                         y =       -0.0000106314
                                                         z =       -0.0000154045

 *******************************************************************************
 ENSEMBLE TYPE                =                                            NPT_F
 STEP NUMBER                  =                                                2
 TIME [fs]                    =                                         1.000000
 CONSERVED QUANTITY [hartree] =                              -0.343240567328E+02

                                              INSTANTANEOUS             AVERAGES
1232
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 CPU TIME [s]                 =                        0.61                 1.29
 ENERGY DRIFT PER ATOM [K]    =         -0.459802539535E+00  -0.229901269768E+00
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 POTENTIAL ENERGY[hartree]    =         -0.343366986739E+02  -0.343366684928E+02
 KINETIC ENERGY [hartree]     =          0.741487776862E-02   0.738645807426E-02
 TEMPERATURE [K]              =                     312.191              310.994
1237
 PRESSURE [bar]               =         -0.210098903760E+03  -0.831904809228E+03
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 BAROSTAT TEMP[K]             =          0.299328180855E+03   0.299399888760E+03
 VOLUME[bohr^3]               =          0.145891374863E+04   0.145859563343E+04
 CELL LNTHS[bohr]             =    0.1133678E+02   0.1134673E+02   0.1134148E+02
 AVE. CELL LNTHS[bohr]        =    0.1133718E+02   0.1134463E+02   0.1134070E+02
 CELL ANGLS[deg]              =    0.9005890E+02   0.9003843E+02   0.9002618E+02
 AVE. CELL ANGLS[deg]         =    0.9004418E+02   0.9002888E+02   0.9001966E+02
 *******************************************************************************


 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:           1505          cutoff [a.u.]          100.00
 count for grid        2:           1275          cutoff [a.u.]           33.33
 count for grid        3:           1361          cutoff [a.u.]           11.11
 count for grid        4:            240          cutoff [a.u.]            3.70
 total gridlevel count  :           4381

 PW_GRID| Information for grid number                                         13
 PW_GRID| Cutoff [a.u.]                                                    100.0
 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)  0.9269E-02     Volume (a.u.^3)      1459.5501
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         14
 PW_GRID| Cutoff [a.u.]                                                     33.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -15      14                Points:          30
 PW_GRID|   Bounds   2            -15      14                Points:          30
 PW_GRID|   Bounds   3            -15      14                Points:          30
 PW_GRID| Volume element (a.u.^3)  0.5406E-01     Volume (a.u.^3)      1459.5501
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         15
 PW_GRID| Cutoff [a.u.]                                                     11.1
 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)  0.2503         Volume (a.u.^3)      1459.5501
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         16
 PW_GRID| Cutoff [a.u.]                                                      3.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -4       4                Points:           9
 PW_GRID|   Bounds   2             -4       4                Points:           9
 PW_GRID|   Bounds   3             -4       4                Points:           9
 PW_GRID| Volume element (a.u.^3)   2.002         Volume (a.u.^3)      1459.5501
 PW_GRID| Grid span                                                    FULLSPACE

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         13
 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                                         14
 RS_GRID|   Bounds   1            -15      14                Points:          30
 RS_GRID|   Bounds   2            -15      14                Points:          30
 RS_GRID|   Bounds   3            -15      14                Points:          30

 RS_GRID| Information for grid number                                         15
 RS_GRID|   Bounds   1             -9       8                Points:          18
 RS_GRID|   Bounds   2             -9       8                Points:          18
 RS_GRID|   Bounds   3             -9       8                Points:          18

 RS_GRID| Information for grid number                                         16
 RS_GRID|   Bounds   1             -4       4                Points:           9
 RS_GRID|   Bounds   2             -4       4                Points:           9
 RS_GRID|   Bounds   3             -4       4                Points:           9

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                334
              Total number of matrix elements:                             19742
              Average number of particle pairs:                              334
              Maximum number of particle pairs:                              334
              Average number of matrix element:                            19742
              Maximum number of matrix elements:                           19742


 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:        -15.9999963059        0.0000036941
  Core density on regular grids:               16.0000000000        0.0000000000
  Total charge density on r-space grids:        0.0000036941
  Total charge density g-space grids:           0.0000036941

     1 P_Mix/Diag. 0.40E+00    0.1     0.00236191       -34.3365384745 -3.43E+01

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999963064        0.0000036936
  Core density on regular grids:               16.0000000000        0.0000000000
  Total charge density on r-space grids:        0.0000036937
  Total charge density g-space grids:           0.0000036937

     2 P_Mix/Diag. 0.40E+00    0.1     0.00134923       -34.3365390140 -5.39E-07

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999963064        0.0000036936
  Core density on regular grids:               16.0000000000        0.0000000000
  Total charge density on r-space grids:        0.0000036936
  Total charge density g-space grids:           0.0000036936

     3 DIIS/Diag.  0.47E-04    0.1     0.00074748       -34.3365393279 -3.14E-07

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999963065        0.0000036935
  Core density on regular grids:               16.0000000000        0.0000000000
  Total charge density on r-space grids:        0.0000036935
  Total charge density g-space grids:           0.0000036935

     4 DIIS/Diag.  0.52E-04    0.1     0.00012390       -34.3365397850 -4.57E-07

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999963065        0.0000036935
  Core density on regular grids:               16.0000000000        0.0000000000
  Total charge density on r-space grids:        0.0000036935
  Total charge density g-space grids:           0.0000036935

     5 DIIS/Diag.  0.78E-04    0.1     0.00011800       -34.3365397836  1.39E-09

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999963065        0.0000036935
  Core density on regular grids:               16.0000000000        0.0000000000
  Total charge density on r-space grids:        0.0000036935
  Total charge density g-space grids:           0.0000036935

     6 DIIS/Diag.  0.41E-04    0.1     0.00004573       -34.3365397857 -2.10E-09

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999963065        0.0000036935
  Core density on regular grids:               16.0000000000        0.0000000000
  Total charge density on r-space grids:        0.0000036935
  Total charge density g-space grids:           0.0000036935

     7 DIIS/Diag.  0.51E-05    0.1     0.00000411       -34.3365397866 -8.65E-10

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999963065        0.0000036935
  Core density on regular grids:               16.0000000000        0.0000000000
  Total charge density on r-space grids:        0.0000036935
  Total charge density g-space grids:           0.0000036935

1409
     8 DIIS/Diag.  0.29E-06    0.1     0.00000076       -34.3365397866 -5.90E-12
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  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -15.9999963065        0.0000036935
  Core density on regular grids:               16.0000000000        0.0000000000
  Total charge density on r-space grids:        0.0000036935
  Total charge density g-space grids:           0.0000036935

  Overlap energy of the core charge distribution:               0.00000008016148
  Self energy of the core charge distribution:                -87.66578109182967
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  Core Hamiltonian energy:                                     25.61388565103955
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  Hartree energy:                                              35.96507794864263
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  Exchange-correlation energy:                                 -8.24972237459584
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  Total energy:                                               -34.33653978658184
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 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.624087                 -0.624087
       2     O        1          6.616792                 -0.616792
       3     H        2          0.696166                  0.303834
       4     H        2          0.683300                  0.316700
       5     H        2          0.697705                  0.302295
       6     H        2          0.681950                  0.318050
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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          6.548                         -0.548
      2       O      1       6.000          6.537                         -0.537
      3       H      2       1.000          0.730                          0.270
      4       H      2       1.000          0.726                          0.274
      5       H      2       1.000          0.724                          0.276
      6       H      2       1.000          0.735                          0.265

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999963065        0.0000036935
  Core density on regular grids:               16.0000000000        0.0000000000
  Total charge density on r-space grids:        0.0000036935
  Total charge density g-space grids:           0.0000036935


1461
 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -34.336539786582705
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 Centre of mass motion (COM):                            x =        0.0000184991
                                                         y =       -0.0000161371
                                                         z =       -0.0000229725

 *******************************************************************************
 ENSEMBLE TYPE                =                                            NPT_F
 STEP NUMBER                  =                                                3
 TIME [fs]                    =                                         1.500000
 CONSERVED QUANTITY [hartree] =                              -0.343240590823E+02

                                              INSTANTANEOUS             AVERAGES
1475
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 CPU TIME [s]                 =                        0.96                 1.18
 ENERGY DRIFT PER ATOM [K]    =         -0.583452866721E+00  -0.347751802085E+00
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 POTENTIAL ENERGY[hartree]    =         -0.343365397866E+02  -0.343366255907E+02
 KINETIC ENERGY [hartree]     =          0.724541625225E-02   0.733944413359E-02
 TEMPERATURE [K]              =                     305.056              309.015
1480
 PRESSURE [bar]               =          0.167260570313E+04   0.293202822359E+01
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 BAROSTAT TEMP[K]             =          0.299679152926E+03   0.299492976815E+03
 VOLUME[bohr^3]               =          0.145955014477E+04   0.145891380388E+04
 CELL LNTHS[bohr]             =    0.1133597E+02   0.1135095E+02   0.1134303E+02
 AVE. CELL LNTHS[bohr]        =    0.1133677E+02   0.1134674E+02   0.1134148E+02
 CELL ANGLS[deg]              =    0.9008834E+02   0.9005735E+02   0.9003913E+02
 AVE. CELL ANGLS[deg]         =    0.9005890E+02   0.9003837E+02   0.9002615E+02
 *******************************************************************************


 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:           1505          cutoff [a.u.]          100.00
 count for grid        2:           1275          cutoff [a.u.]           33.33
 count for grid        3:           1361          cutoff [a.u.]           11.11
 count for grid        4:            238          cutoff [a.u.]            3.70
 total gridlevel count  :           4379

 PW_GRID| Information for grid number                                         17
 PW_GRID| Cutoff [a.u.]                                                    100.0
 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)  0.9273E-02     Volume (a.u.^3)      1460.1885
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         18
 PW_GRID| Cutoff [a.u.]                                                     33.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -15      14                Points:          30
 PW_GRID|   Bounds   2            -15      14                Points:          30
 PW_GRID|   Bounds   3            -15      14                Points:          30
 PW_GRID| Volume element (a.u.^3)  0.5408E-01     Volume (a.u.^3)      1460.1885
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         19
 PW_GRID| Cutoff [a.u.]                                                     11.1
 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)  0.2504         Volume (a.u.^3)      1460.1885
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         20
 PW_GRID| Cutoff [a.u.]                                                      3.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -4       4                Points:           9
 PW_GRID|   Bounds   2             -4       4                Points:           9
 PW_GRID|   Bounds   3             -4       4                Points:           9
 PW_GRID| Volume element (a.u.^3)   2.003         Volume (a.u.^3)      1460.1885
 PW_GRID| Grid span                                                    FULLSPACE

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         17
 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                                         18
 RS_GRID|   Bounds   1            -15      14                Points:          30
 RS_GRID|   Bounds   2            -15      14                Points:          30
 RS_GRID|   Bounds   3            -15      14                Points:          30

 RS_GRID| Information for grid number                                         19
 RS_GRID|   Bounds   1             -9       8                Points:          18
 RS_GRID|   Bounds   2             -9       8                Points:          18
 RS_GRID|   Bounds   3             -9       8                Points:          18

 RS_GRID| Information for grid number                                         20
 RS_GRID|   Bounds   1             -4       4                Points:           9
 RS_GRID|   Bounds   2             -4       4                Points:           9
 RS_GRID|   Bounds   3             -4       4                Points:           9

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                332
              Total number of matrix elements:                             19692
              Average number of particle pairs:                              332
              Maximum number of particle pairs:                              332
              Average number of matrix element:                            19692
              Maximum number of matrix elements:                           19692


 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:        -15.9999961735        0.0000038265
  Core density on regular grids:               15.9999999996       -0.0000000004
  Total charge density on r-space grids:        0.0000038261
  Total charge density g-space grids:           0.0000038261

1596
     1 P_Mix/Diag. 0.40E+00    0.0     0.00054850       -34.3361416175 -3.43E+01
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999961737        0.0000038263
  Core density on regular grids:               15.9999999996       -0.0000000004
  Total charge density on r-space grids:        0.0000038259
  Total charge density g-space grids:           0.0000038259

     2 P_Mix/Diag. 0.40E+00    0.1     0.00031004       -34.3361417010 -8.35E-08

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999961737        0.0000038263
  Core density on regular grids:               15.9999999996       -0.0000000004
  Total charge density on r-space grids:        0.0000038260
  Total charge density g-space grids:           0.0000038260

     3 DIIS/Diag.  0.25E-04    0.1     0.00017948       -34.3361417475 -4.65E-08

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999961737        0.0000038263
  Core density on regular grids:               15.9999999996       -0.0000000004
  Total charge density on r-space grids:        0.0000038259
  Total charge density g-space grids:           0.0000038259

1620
     4 DIIS/Diag.  0.26E-04    0.1     0.00007385       -34.3361418148 -6.73E-08
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999961737        0.0000038263
  Core density on regular grids:               15.9999999996       -0.0000000004
  Total charge density on r-space grids:        0.0000038259
  Total charge density g-space grids:           0.0000038259

     5 DIIS/Diag.  0.72E-04    0.1     0.00006698       -34.3361418121  2.71E-09

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999961737        0.0000038263
  Core density on regular grids:               15.9999999996       -0.0000000004
  Total charge density on r-space grids:        0.0000038259
  Total charge density g-space grids:           0.0000038259

     6 DIIS/Diag.  0.11E-04    0.1     0.00001021       -34.3361418151 -2.98E-09

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999961737        0.0000038263
  Core density on regular grids:               15.9999999996       -0.0000000004
  Total charge density on r-space grids:        0.0000038259
  Total charge density g-space grids:           0.0000038259

     7 DIIS/Diag.  0.16E-05    0.1     0.00000139       -34.3361418152 -7.95E-11

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999961737        0.0000038263
  Core density on regular grids:               15.9999999996       -0.0000000004
  Total charge density on r-space grids:        0.0000038259
  Total charge density g-space grids:           0.0000038259

1652
     8 DIIS/Diag.  0.18E-06    0.1     0.00000025       -34.3361418152  1.28E-12
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  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -15.9999961737        0.0000038263
  Core density on regular grids:               15.9999999996       -0.0000000004
  Total charge density on r-space grids:        0.0000038259
  Total charge density g-space grids:           0.0000038259

  Overlap energy of the core charge distribution:               0.00000009799869
  Self energy of the core charge distribution:                -87.66578109182967
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  Core Hamiltonian energy:                                     25.64417085247296
  Hartree energy:                                              35.94363773116208
  Exchange-correlation energy:                                 -8.25816940498803
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  Total energy:                                               -34.33614181518397
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 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.625001                 -0.625001
       2     O        1          6.615988                 -0.615988
       3     H        2          0.694796                  0.305204
       4     H        2          0.684582                  0.315418
       5     H        2          0.697139                  0.302861
       6     H        2          0.682493                  0.317507
1680
 # 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          6.548                         -0.548
      2       O      1       6.000          6.535                         -0.535
      3       H      2       1.000          0.732                          0.268
      4       H      2       1.000          0.724                          0.276
      5       H      2       1.000          0.726                          0.274
      6       H      2       1.000          0.734                          0.266

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999961737        0.0000038263
  Core density on regular grids:               15.9999999996       -0.0000000004
  Total charge density on r-space grids:        0.0000038259
  Total charge density g-space grids:           0.0000038259


1704
 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -34.336141815184519
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 Centre of mass motion (COM):                            x =        0.0000245005
                                                         y =       -0.0000217437
                                                         z =       -0.0000304240

 *******************************************************************************
 ENSEMBLE TYPE                =                                            NPT_F
 STEP NUMBER                  =                                                4
 TIME [fs]                    =                                         2.000000
 CONSERVED QUANTITY [hartree] =                              -0.343240570397E+02

                                              INSTANTANEOUS             AVERAGES
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 CPU TIME [s]                 =                        0.95                 1.12
 ENERGY DRIFT PER ATOM [K]    =         -0.475954806107E+00  -0.379802553091E+00
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 POTENTIAL ENERGY[hartree]    =         -0.343361418152E+02  -0.343365046468E+02
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 KINETIC ENERGY [hartree]     =          0.683294582804E-02   0.721281955720E-02
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 TEMPERATURE [K]              =                     287.689              303.683
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 PRESSURE [bar]               =          0.395562042841E+04   0.991104128269E+03
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 BAROSTAT TEMP[K]             =          0.300618721197E+03   0.299774412911E+03
 VOLUME[bohr^3]               =          0.146018849646E+04   0.145923247703E+04
 CELL LNTHS[bohr]             =    0.1133516E+02   0.1135520E+02   0.1134456E+02
 AVE. CELL LNTHS[bohr]        =    0.1133637E+02   0.1134885E+02   0.1134225E+02
 CELL ANGLS[deg]              =    0.9011778E+02   0.9007622E+02   0.9005202E+02
 AVE. CELL ANGLS[deg]         =    0.9007362E+02   0.9004783E+02   0.9003262E+02
 *******************************************************************************


 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:           1505          cutoff [a.u.]          100.00
 count for grid        2:           1275          cutoff [a.u.]           33.33
 count for grid        3:           1359          cutoff [a.u.]           11.11
 count for grid        4:            236          cutoff [a.u.]            3.70
 total gridlevel count  :           4375

 PW_GRID| Information for grid number                                         21
 PW_GRID| Cutoff [a.u.]                                                    100.0
 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)  0.9277E-02     Volume (a.u.^3)      1460.8310
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         22
 PW_GRID| Cutoff [a.u.]                                                     33.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -15      14                Points:          30
 PW_GRID|   Bounds   2            -15      14                Points:          30
 PW_GRID|   Bounds   3            -15      14                Points:          30
 PW_GRID| Volume element (a.u.^3)  0.5410E-01     Volume (a.u.^3)      1460.8310
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         23
 PW_GRID| Cutoff [a.u.]                                                     11.1
 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)  0.2505         Volume (a.u.^3)      1460.8310
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         24
 PW_GRID| Cutoff [a.u.]                                                      3.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -4       4                Points:           9
 PW_GRID|   Bounds   2             -4       4                Points:           9
 PW_GRID|   Bounds   3             -4       4                Points:           9
 PW_GRID| Volume element (a.u.^3)   2.004         Volume (a.u.^3)      1460.8310
 PW_GRID| Grid span                                                    FULLSPACE

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         21
 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                                         22
 RS_GRID|   Bounds   1            -15      14                Points:          30
 RS_GRID|   Bounds   2            -15      14                Points:          30
 RS_GRID|   Bounds   3            -15      14                Points:          30

 RS_GRID| Information for grid number                                         23
 RS_GRID|   Bounds   1             -9       8                Points:          18
 RS_GRID|   Bounds   2             -9       8                Points:          18
 RS_GRID|   Bounds   3             -9       8                Points:          18

 RS_GRID| Information for grid number                                         24
 RS_GRID|   Bounds   1             -4       4                Points:           9
 RS_GRID|   Bounds   2             -4       4                Points:           9
 RS_GRID|   Bounds   3             -4       4                Points:           9

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                332
              Total number of matrix elements:                             19692
              Average number of particle pairs:                              332
              Maximum number of particle pairs:                              332
              Average number of matrix element:                            19692
              Maximum number of matrix elements:                           19692


 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:        -15.9999960527        0.0000039473
  Core density on regular grids:               16.0000000077        0.0000000077
  Total charge density on r-space grids:        0.0000039549
  Total charge density g-space grids:           0.0000039549

     1 P_Mix/Diag. 0.40E+00    0.1     0.00125252       -34.3355624197 -3.43E+01

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999960532        0.0000039468
  Core density on regular grids:               16.0000000077        0.0000000077
  Total charge density on r-space grids:        0.0000039545
  Total charge density g-space grids:           0.0000039545

     2 P_Mix/Diag. 0.40E+00    0.1     0.00074452       -34.3355626253 -2.06E-07

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999960532        0.0000039468
  Core density on regular grids:               16.0000000077        0.0000000077
  Total charge density on r-space grids:        0.0000039545
  Total charge density g-space grids:           0.0000039545

     3 DIIS/Diag.  0.44E-04    0.1     0.00035480       -34.3355627429 -1.18E-07

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999960533        0.0000039467
  Core density on regular grids:               16.0000000077        0.0000000077
  Total charge density on r-space grids:        0.0000039544
  Total charge density g-space grids:           0.0000039544

     4 DIIS/Diag.  0.37E-04    0.1     0.00009589       -34.3355629109 -1.68E-07

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999960532        0.0000039468
  Core density on regular grids:               16.0000000077        0.0000000077
  Total charge density on r-space grids:        0.0000039544
  Total charge density g-space grids:           0.0000039544

     5 DIIS/Diag.  0.11E-03    0.1     0.00009960       -34.3355629042  6.77E-09

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999960533        0.0000039467
  Core density on regular grids:               16.0000000077        0.0000000077
  Total charge density on r-space grids:        0.0000039544
  Total charge density g-space grids:           0.0000039544

     6 DIIS/Diag.  0.34E-04    0.1     0.00002975       -34.3355629112 -7.00E-09

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999960533        0.0000039467
  Core density on regular grids:               16.0000000077        0.0000000077
  Total charge density on r-space grids:        0.0000039544
  Total charge density g-space grids:           0.0000039544

     7 DIIS/Diag.  0.27E-05    0.1     0.00000208       -34.3355629121 -8.95E-10

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999960533        0.0000039467
  Core density on regular grids:               16.0000000077        0.0000000077
  Total charge density on r-space grids:        0.0000039544
  Total charge density g-space grids:           0.0000039544

     8 DIIS/Diag.  0.33E-06    0.1     0.00000051       -34.3355629121  1.46E-12

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -15.9999960533        0.0000039467
  Core density on regular grids:               16.0000000077        0.0000000077
  Total charge density on r-space grids:        0.0000039544
  Total charge density g-space grids:           0.0000039544

  Overlap energy of the core charge distribution:               0.00000012227560
  Self energy of the core charge distribution:                -87.66578109182967
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  Core Hamiltonian energy:                                     25.67565293648529
  Hartree energy:                                              35.92144589202402
  Exchange-correlation energy:                                 -8.26688077102459
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  Total energy:                                               -34.33556291206934


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.625714                 -0.625714
       2     O        1          6.615649                 -0.615649
       3     H        2          0.693683                  0.306317
       4     H        2          0.685551                  0.314449
       5     H        2          0.696533                  0.303467
       6     H        2          0.682870                  0.317130
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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          6.548                         -0.548
      2       O      1       6.000          6.534                         -0.534
      3       H      2       1.000          0.734                          0.266
      4       H      2       1.000          0.723                          0.277
      5       H      2       1.000          0.728                          0.272
      6       H      2       1.000          0.733                          0.267

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999960533        0.0000039467
  Core density on regular grids:               16.0000000077        0.0000000077
  Total charge density on r-space grids:        0.0000039544
  Total charge density g-space grids:           0.0000039544


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -34.335562912069932


 Centre of mass motion (COM):                            x =        0.0000305953
                                                         y =       -0.0000274149
                                                         z =       -0.0000377013

 *******************************************************************************
 ENSEMBLE TYPE                =                                            NPT_F
 STEP NUMBER                  =                                                5
 TIME [fs]                    =                                         2.500000
 CONSERVED QUANTITY [hartree] =                              -0.343240439921E+02

                                              INSTANTANEOUS             AVERAGES
1961
1962
 CPU TIME [s]                 =                        0.94                 1.09
 ENERGY DRIFT PER ATOM [K]    =          0.210729076390E+00  -0.261696227195E+00
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 POTENTIAL ENERGY[hartree]    =         -0.343355629121E+02  -0.343363162999E+02
 KINETIC ENERGY [hartree]     =          0.624133107079E-02   0.701852185992E-02
 TEMPERATURE [K]              =                     262.781              295.503
 PRESSURE [bar]               =          0.630374855942E+04   0.205363301450E+04
 BAROSTAT TEMP[K]             =          0.302213694500E+03   0.300262269228E+03
 VOLUME[bohr^3]               =          0.146083097354E+04   0.145955217633E+04
 CELL LNTHS[bohr]             =    0.1133437E+02   0.1135947E+02   0.1134611E+02
 AVE. CELL LNTHS[bohr]        =    0.1133597E+02   0.1135097E+02   0.1134302E+02
 CELL ANGLS[deg]              =    0.9014725E+02   0.9009518E+02   0.9006490E+02
 AVE. CELL ANGLS[deg]         =    0.9008835E+02   0.9005730E+02   0.9003907E+02
 *******************************************************************************


 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:           1503          cutoff [a.u.]          100.00
 count for grid        2:           1274          cutoff [a.u.]           33.33
 count for grid        3:           1359          cutoff [a.u.]           11.11
 count for grid        4:            236          cutoff [a.u.]            3.70
 total gridlevel count  :           4372

 PW_GRID| Information for grid number                                         25
 PW_GRID| Cutoff [a.u.]                                                    100.0
 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)  0.9281E-02     Volume (a.u.^3)      1461.4798
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         26
 PW_GRID| Cutoff [a.u.]                                                     33.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -15      14                Points:          30
 PW_GRID|   Bounds   2            -15      14                Points:          30
 PW_GRID|   Bounds   3            -15      14                Points:          30
 PW_GRID| Volume element (a.u.^3)  0.5413E-01     Volume (a.u.^3)      1461.4798
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         27
 PW_GRID| Cutoff [a.u.]                                                     11.1
 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)  0.2506         Volume (a.u.^3)      1461.4798
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         28
 PW_GRID| Cutoff [a.u.]                                                      3.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -4       4                Points:           9
 PW_GRID|   Bounds   2             -4       4                Points:           9
 PW_GRID|   Bounds   3             -4       4                Points:           9
 PW_GRID| Volume element (a.u.^3)   2.005         Volume (a.u.^3)      1461.4798
 PW_GRID| Grid span                                                    FULLSPACE

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         25
 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                                         26
 RS_GRID|   Bounds   1            -15      14                Points:          30
 RS_GRID|   Bounds   2            -15      14                Points:          30
 RS_GRID|   Bounds   3            -15      14                Points:          30

 RS_GRID| Information for grid number                                         27
 RS_GRID|   Bounds   1             -9       8                Points:          18
 RS_GRID|   Bounds   2             -9       8                Points:          18
 RS_GRID|   Bounds   3             -9       8                Points:          18

 RS_GRID| Information for grid number                                         28
 RS_GRID|   Bounds   1             -4       4                Points:           9
 RS_GRID|   Bounds   2             -4       4                Points:           9
 RS_GRID|   Bounds   3             -4       4                Points:           9

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                332
              Total number of matrix elements:                             19692
              Average number of particle pairs:                              332
              Maximum number of particle pairs:                              332
              Average number of matrix element:                            19692
              Maximum number of matrix elements:                           19692


 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:        -15.9999959589        0.0000040411
  Core density on regular grids:               16.0000000181        0.0000000181
  Total charge density on r-space grids:        0.0000040592
  Total charge density g-space grids:           0.0000040592

     1 P_Mix/Diag. 0.40E+00    0.1     0.00072166       -34.3350210772 -3.43E+01

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999959591        0.0000040409
  Core density on regular grids:               16.0000000181        0.0000000181
  Total charge density on r-space grids:        0.0000040591
  Total charge density g-space grids:           0.0000040591

     2 P_Mix/Diag. 0.40E+00    0.1     0.00045925       -34.3350211188 -4.15E-08

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999959591        0.0000040409
  Core density on regular grids:               16.0000000181        0.0000000181
  Total charge density on r-space grids:        0.0000040591
  Total charge density g-space grids:           0.0000040591

     3 DIIS/Diag.  0.16E-04    0.1     0.00025676       -34.3350211439 -2.51E-08

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999959591        0.0000040409
  Core density on regular grids:               16.0000000181        0.0000000181
  Total charge density on r-space grids:        0.0000040590
  Total charge density g-space grids:           0.0000040590

     4 DIIS/Diag.  0.11E-04    0.1     0.00000028       -34.3350211809 -3.71E-08

  *** SCF run converged in     4 steps ***


  Electronic density on regular grids:        -15.9999959591        0.0000040409
  Core density on regular grids:               16.0000000181        0.0000000181
  Total charge density on r-space grids:        0.0000040590
  Total charge density g-space grids:           0.0000040590

  Overlap energy of the core charge distribution:               0.00000015148933
  Self energy of the core charge distribution:                -87.66578109182967
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  Core Hamiltonian energy:                                     25.70359333046920
  Hartree energy:                                              35.90173390135339
  Exchange-correlation energy:                                 -8.27456747241608
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  Total energy:                                               -34.33502118093383
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 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.626275                 -0.626275
       2     O        1          6.615764                 -0.615764
       3     H        2          0.692873                  0.307127
       4     H        2          0.686112                  0.313888
       5     H        2          0.695972                  0.304028
       6     H        2          0.683004                  0.316996
 # Total charge                 16.000000                 -0.000000


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

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.548                         -0.548
      2       O      1       6.000          6.534                         -0.534
      3       H      2       1.000          0.735                          0.265
      4       H      2       1.000          0.722                          0.278
      5       H      2       1.000          0.730                          0.270
      6       H      2       1.000          0.730                          0.270

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999959591        0.0000040409
  Core density on regular grids:               16.0000000181        0.0000000181
  Total charge density on r-space grids:        0.0000040590
  Total charge density g-space grids:           0.0000040590


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 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -34.335021180936721
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 Centre of mass motion (COM):                            x =        0.0000367042
                                                         y =       -0.0000331307
                                                         z =       -0.0000447814

 *******************************************************************************
 ENSEMBLE TYPE                =                                            NPT_F
 STEP NUMBER                  =                                                6
 TIME [fs]                    =                                         3.000000
 CONSERVED QUANTITY [hartree] =                              -0.343240226842E+02

                                              INSTANTANEOUS             AVERAGES
2172
2173
 CPU TIME [s]                 =                        0.56                 1.00
 ENERGY DRIFT PER ATOM [K]    =          0.133214493199E+01   0.394396600208E-02
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 POTENTIAL ENERGY[hartree]    =         -0.343350211809E+02  -0.343361004467E+02
 KINETIC ENERGY [hartree]     =          0.568582425915E-02   0.679640559312E-02
 TEMPERATURE [K]              =                     239.392              286.151
2177
 PRESSURE [bar]               =          0.836906136786E+04   0.310620440673E+04
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 BAROSTAT TEMP[K]             =          0.304472644952E+03   0.300963998516E+03
 VOLUME[bohr^3]               =          0.146147980883E+04   0.145987344841E+04
 CELL LNTHS[bohr]             =    0.1133361E+02   0.1136375E+02   0.1134766E+02
 AVE. CELL LNTHS[bohr]        =    0.1133558E+02   0.1135310E+02   0.1134379E+02
 CELL ANGLS[deg]              =    0.9017675E+02   0.9011435E+02   0.9007779E+02
 AVE. CELL ANGLS[deg]         =    0.9010308E+02   0.9006681E+02   0.9004553E+02
 *******************************************************************************


 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:           1504          cutoff [a.u.]          100.00
 count for grid        2:           1274          cutoff [a.u.]           33.33
 count for grid        3:           1358          cutoff [a.u.]           11.11
 count for grid        4:            236          cutoff [a.u.]            3.70
 total gridlevel count  :           4372

 PW_GRID| Information for grid number                                         29
 PW_GRID| Cutoff [a.u.]                                                    100.0
 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)  0.9286E-02     Volume (a.u.^3)      1462.1370
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         30
 PW_GRID| Cutoff [a.u.]                                                     33.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -15      14                Points:          30
 PW_GRID|   Bounds   2            -15      14                Points:          30
 PW_GRID|   Bounds   3            -15      14                Points:          30
 PW_GRID| Volume element (a.u.^3)  0.5415E-01     Volume (a.u.^3)      1462.1370
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         31
 PW_GRID| Cutoff [a.u.]                                                     11.1
 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)  0.2507         Volume (a.u.^3)      1462.1370
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         32
 PW_GRID| Cutoff [a.u.]                                                      3.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -4       4                Points:           9
 PW_GRID|   Bounds   2             -4       4                Points:           9
 PW_GRID|   Bounds   3             -4       4                Points:           9
 PW_GRID| Volume element (a.u.^3)   2.006         Volume (a.u.^3)      1462.1370
 PW_GRID| Grid span                                                    FULLSPACE

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         29
 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                                         30
 RS_GRID|   Bounds   1            -15      14                Points:          30
 RS_GRID|   Bounds   2            -15      14                Points:          30
 RS_GRID|   Bounds   3            -15      14                Points:          30

 RS_GRID| Information for grid number                                         31
 RS_GRID|   Bounds   1             -9       8                Points:          18
 RS_GRID|   Bounds   2             -9       8                Points:          18
 RS_GRID|   Bounds   3             -9       8                Points:          18

 RS_GRID| Information for grid number                                         32
 RS_GRID|   Bounds   1             -4       4                Points:           9
 RS_GRID|   Bounds   2             -4       4                Points:           9
 RS_GRID|   Bounds   3             -4       4                Points:           9

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                331
              Total number of matrix elements:                             19667
              Average number of particle pairs:                              331
              Maximum number of particle pairs:                              331
              Average number of matrix element:                            19667
              Maximum number of matrix elements:                           19667


 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:        -15.9999959027        0.0000040973
  Core density on regular grids:               16.0000000254        0.0000000254
  Total charge density on r-space grids:        0.0000041226
  Total charge density g-space grids:           0.0000041226

2293
     1 P_Mix/Diag. 0.40E+00    0.0     0.00054372       -34.3348443730 -3.43E+01
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999959027        0.0000040973
  Core density on regular grids:               16.0000000254        0.0000000254
  Total charge density on r-space grids:        0.0000041227
  Total charge density g-space grids:           0.0000041227

     2 P_Mix/Diag. 0.40E+00    0.1     0.00035844       -34.3348444053 -3.23E-08

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999959027        0.0000040973
  Core density on regular grids:               16.0000000254        0.0000000254
  Total charge density on r-space grids:        0.0000041227
  Total charge density g-space grids:           0.0000041227

     3 DIIS/Diag.  0.77E-05    0.1     0.00019279       -34.3348444243 -1.90E-08

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999959027        0.0000040973
  Core density on regular grids:               16.0000000254        0.0000000254
  Total charge density on r-space grids:        0.0000041227
  Total charge density g-space grids:           0.0000041227

     4 DIIS/Diag.  0.92E-05    0.1     0.00001088       -34.3348444522 -2.79E-08

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999959027        0.0000040973
  Core density on regular grids:               16.0000000254        0.0000000254
  Total charge density on r-space grids:        0.0000041227
  Total charge density g-space grids:           0.0000041227

     5 DIIS/Diag.  0.25E-05    0.1     0.00001056       -34.3348444523 -5.11E-11

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999959027        0.0000040973
  Core density on regular grids:               16.0000000254        0.0000000254
  Total charge density on r-space grids:        0.0000041227
  Total charge density g-space grids:           0.0000041227

     6 DIIS/Diag.  0.80E-05    0.1     0.00000902       -34.3348444523  3.10E-11

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999959027        0.0000040973
  Core density on regular grids:               16.0000000254        0.0000000254
  Total charge density on r-space grids:        0.0000041227
  Total charge density g-space grids:           0.0000041227

     7 DIIS/Diag.  0.73E-06    0.1     0.00000062       -34.3348444523 -3.47E-11

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


  Electronic density on regular grids:        -15.9999959027        0.0000040973
  Core density on regular grids:               16.0000000254        0.0000000254
  Total charge density on r-space grids:        0.0000041227
  Total charge density g-space grids:           0.0000041227

  Overlap energy of the core charge distribution:               0.00000017610601
  Self energy of the core charge distribution:                -87.66578109182967
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  Core Hamiltonian energy:                                     25.72368059625850
  Hartree energy:                                              35.88733618177739
  Exchange-correlation energy:                                 -8.28008031459934
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  Total energy:                                               -34.33484445228710


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.626800                 -0.626800
       2     O        1          6.616329                 -0.616329
       3     H        2          0.692297                  0.307703
       4     H        2          0.686245                  0.313755
       5     H        2          0.695491                  0.304509
       6     H        2          0.682839                  0.317161
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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          6.547                         -0.547
      2       O      1       6.000          6.534                         -0.534
      3       H      2       1.000          0.735                          0.265
      4       H      2       1.000          0.723                          0.277
      5       H      2       1.000          0.732                          0.268
      6       H      2       1.000          0.728                          0.272

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999959027        0.0000040973
  Core density on regular grids:               16.0000000254        0.0000000254
  Total charge density on r-space grids:        0.0000041227
  Total charge density g-space grids:           0.0000041227


2393
 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -34.334844452288301
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 Centre of mass motion (COM):                            x =        0.0000426913
                                                         y =       -0.0000388575
                                                         z =       -0.0000516936

 *******************************************************************************
 ENSEMBLE TYPE                =                                            NPT_F
 STEP NUMBER                  =                                                7
 TIME [fs]                    =                                         3.500000
 CONSERVED QUANTITY [hartree] =                              -0.343240076158E+02

                                              INSTANTANEOUS             AVERAGES
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 CPU TIME [s]                 =                        0.82                 0.97
 ENERGY DRIFT PER ATOM [K]    =          0.212518245839E+01   0.306978036343E+00
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 POTENTIAL ENERGY[hartree]    =         -0.343348444523E+02  -0.343359210189E+02
2410
 KINETIC ENERGY [hartree]     =          0.548085949980E-02   0.660847043694E-02
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 TEMPERATURE [K]              =                     230.762              278.238
2412
 PRESSURE [bar]               =          0.983216022830E+04   0.406705523838E+04
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 BAROSTAT TEMP[K]             =          0.307314496233E+03   0.301871212475E+03
 VOLUME[bohr^3]               =          0.146213697152E+04   0.146019680886E+04
 CELL LNTHS[bohr]             =    0.1133288E+02   0.1136805E+02   0.1134923E+02
 AVE. CELL LNTHS[bohr]        =    0.1133519E+02   0.1135524E+02   0.1134457E+02
 CELL ANGLS[deg]              =    0.9020630E+02   0.9013383E+02   0.9009070E+02
 AVE. CELL ANGLS[deg]         =    0.9011783E+02   0.9007638E+02   0.9005198E+02
 *******************************************************************************


 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:           1501          cutoff [a.u.]          100.00
 count for grid        2:           1274          cutoff [a.u.]           33.33
 count for grid        3:           1359          cutoff [a.u.]           11.11
 count for grid        4:            235          cutoff [a.u.]            3.70
 total gridlevel count  :           4369

 PW_GRID| Information for grid number                                         33
 PW_GRID| Cutoff [a.u.]                                                    100.0
 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)  0.9290E-02     Volume (a.u.^3)      1462.8039
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         34
 PW_GRID| Cutoff [a.u.]                                                     33.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -15      14                Points:          30
 PW_GRID|   Bounds   2            -15      14                Points:          30
 PW_GRID|   Bounds   3            -15      14                Points:          30
 PW_GRID| Volume element (a.u.^3)  0.5418E-01     Volume (a.u.^3)      1462.8039
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         35
 PW_GRID| Cutoff [a.u.]                                                     11.1
 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)  0.2508         Volume (a.u.^3)      1462.8039
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         36
 PW_GRID| Cutoff [a.u.]                                                      3.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -4       4                Points:           9
 PW_GRID|   Bounds   2             -4       4                Points:           9
 PW_GRID|   Bounds   3             -4       4                Points:           9
 PW_GRID| Volume element (a.u.^3)   2.007         Volume (a.u.^3)      1462.8039
 PW_GRID| Grid span                                                    FULLSPACE

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         33
 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                                         34
 RS_GRID|   Bounds   1            -15      14                Points:          30
 RS_GRID|   Bounds   2            -15      14                Points:          30
 RS_GRID|   Bounds   3            -15      14                Points:          30

 RS_GRID| Information for grid number                                         35
 RS_GRID|   Bounds   1             -9       8                Points:          18
 RS_GRID|   Bounds   2             -9       8                Points:          18
 RS_GRID|   Bounds   3             -9       8                Points:          18

 RS_GRID| Information for grid number                                         36
 RS_GRID|   Bounds   1             -4       4                Points:           9
 RS_GRID|   Bounds   2             -4       4                Points:           9
 RS_GRID|   Bounds   3             -4       4                Points:           9

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                328
              Total number of matrix elements:                             19592
              Average number of particle pairs:                              328
              Maximum number of particle pairs:                              328
              Average number of matrix element:                            19592
              Maximum number of matrix elements:                           19592


 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:        -15.9999958928        0.0000041072
  Core density on regular grids:               16.0000000393        0.0000000393
  Total charge density on r-space grids:        0.0000041465
  Total charge density g-space grids:           0.0000041465

2528
     1 P_Mix/Diag. 0.40E+00    0.0     0.00107554       -34.3352540192 -3.43E+01
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999958925        0.0000041075
  Core density on regular grids:               16.0000000393        0.0000000393
  Total charge density on r-space grids:        0.0000041468
  Total charge density g-space grids:           0.0000041468

     2 P_Mix/Diag. 0.40E+00    0.1     0.00068522       -34.3352541096 -9.04E-08

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999958924        0.0000041076
  Core density on regular grids:               16.0000000393        0.0000000393
  Total charge density on r-space grids:        0.0000041469
  Total charge density g-space grids:           0.0000041469

     3 DIIS/Diag.  0.22E-04    0.1     0.00036249       -34.3352541621 -5.25E-08

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999958924        0.0000041076
  Core density on regular grids:               16.0000000393        0.0000000393
  Total charge density on r-space grids:        0.0000041469
  Total charge density g-space grids:           0.0000041469

     4 DIIS/Diag.  0.23E-04    0.1     0.00005709       -34.3352542384 -7.63E-08

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999958924        0.0000041076
  Core density on regular grids:               16.0000000393        0.0000000393
  Total charge density on r-space grids:        0.0000041469
  Total charge density g-space grids:           0.0000041469

     5 DIIS/Diag.  0.37E-04    0.1     0.00006177       -34.3352542381  3.07E-10

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999958924        0.0000041076
  Core density on regular grids:               16.0000000393        0.0000000393
  Total charge density on r-space grids:        0.0000041469
  Total charge density g-space grids:           0.0000041469

     6 DIIS/Diag.  0.28E-04    0.1     0.00002800       -34.3352542383 -2.18E-10

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999958924        0.0000041076
  Core density on regular grids:               16.0000000393        0.0000000393
  Total charge density on r-space grids:        0.0000041469
  Total charge density g-space grids:           0.0000041469

     7 DIIS/Diag.  0.21E-06    0.1     0.00000052       -34.3352542387 -3.40E-10

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


  Electronic density on regular grids:        -15.9999958924        0.0000041076
  Core density on regular grids:               16.0000000393        0.0000000393
  Total charge density on r-space grids:        0.0000041469
  Total charge density g-space grids:           0.0000041469

  Overlap energy of the core charge distribution:               0.00000018283212
  Self energy of the core charge distribution:                -87.66578109182967
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  Core Hamiltonian energy:                                     25.73315448073749
  Hartree energy:                                              35.88005586556994
  Exchange-correlation energy:                                 -8.28268367596485
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  Total energy:                                               -34.33525423865498


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.627401                 -0.627401
       2     O        1          6.617335                 -0.617335
       3     H        2          0.691858                  0.308142
       4     H        2          0.685980                  0.314020
       5     H        2          0.695078                  0.304922
       6     H        2          0.682348                  0.317652
 # Total charge                 16.000000                  0.000000


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

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.547                         -0.547
      2       O      1       6.000          6.535                         -0.535
      3       H      2       1.000          0.734                          0.266
      4       H      2       1.000          0.724                          0.276
      5       H      2       1.000          0.733                          0.267
      6       H      2       1.000          0.726                          0.274

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999958924        0.0000041076
  Core density on regular grids:               16.0000000393        0.0000000393
  Total charge density on r-space grids:        0.0000041469
  Total charge density g-space grids:           0.0000041469


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 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -34.335254238655118
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 Centre of mass motion (COM):                            x =        0.0000485429
                                                         y =       -0.0000445234
                                                         z =       -0.0000584765

 *******************************************************************************
 ENSEMBLE TYPE                =                                            NPT_F
 STEP NUMBER                  =                                                8
 TIME [fs]                    =                                         4.000000
 CONSERVED QUANTITY [hartree] =                              -0.343240142350E+02

                                              INSTANTANEOUS             AVERAGES
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 CPU TIME [s]                 =                        0.82                 0.95
 ENERGY DRIFT PER ATOM [K]    =          0.177681961326E+01   0.490708233457E+00
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 POTENTIAL ENERGY[hartree]    =         -0.343352542387E+02  -0.343358376714E+02
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 KINETIC ENERGY [hartree]     =          0.583503100014E-02   0.651179050734E-02
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 TEMPERATURE [K]              =                     245.674              274.168
 PRESSURE [bar]               =          0.104711540465E+05   0.486756758939E+04
 BAROSTAT TEMP[K]             =          0.310553428613E+03   0.302956489493E+03
 VOLUME[bohr^3]               =          0.146280386898E+04   0.146052269137E+04
 CELL LNTHS[bohr]             =    0.1133219E+02   0.1137236E+02   0.1135083E+02
 AVE. CELL LNTHS[bohr]        =    0.1133482E+02   0.1135738E+02   0.1134535E+02
 CELL ANGLS[deg]              =    0.9023590E+02   0.9015371E+02   0.9010365E+02
 AVE. CELL ANGLS[deg]         =    0.9013259E+02   0.9008605E+02   0.9005844E+02
 *******************************************************************************


 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:           1503          cutoff [a.u.]          100.00
 count for grid        2:           1274          cutoff [a.u.]           33.33
 count for grid        3:           1359          cutoff [a.u.]           11.11
 count for grid        4:            232          cutoff [a.u.]            3.70
 total gridlevel count  :           4368

 PW_GRID| Information for grid number                                         37
 PW_GRID| Cutoff [a.u.]                                                    100.0
 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)  0.9294E-02     Volume (a.u.^3)      1463.4811
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         38
 PW_GRID| Cutoff [a.u.]                                                     33.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -15      14                Points:          30
 PW_GRID|   Bounds   2            -15      14                Points:          30
 PW_GRID|   Bounds   3            -15      14                Points:          30
 PW_GRID| Volume element (a.u.^3)  0.5420E-01     Volume (a.u.^3)      1463.4811
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         39
 PW_GRID| Cutoff [a.u.]                                                     11.1
 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)  0.2509         Volume (a.u.^3)      1463.4811
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                         40
 PW_GRID| Cutoff [a.u.]                                                      3.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -4       4                Points:           9
 PW_GRID|   Bounds   2             -4       4                Points:           9
 PW_GRID|   Bounds   3             -4       4                Points:           9
 PW_GRID| Volume element (a.u.^3)   2.008         Volume (a.u.^3)      1463.4811
 PW_GRID| Grid span                                                    FULLSPACE

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         37
 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                                         38
 RS_GRID|   Bounds   1            -15      14                Points:          30
 RS_GRID|   Bounds   2            -15      14                Points:          30
 RS_GRID|   Bounds   3            -15      14                Points:          30

 RS_GRID| Information for grid number                                         39
 RS_GRID|   Bounds   1             -9       8                Points:          18
 RS_GRID|   Bounds   2             -9       8                Points:          18
 RS_GRID|   Bounds   3             -9       8                Points:          18

 RS_GRID| Information for grid number                                         40
 RS_GRID|   Bounds   1             -4       4                Points:           9
 RS_GRID|   Bounds   2             -4       4                Points:           9
 RS_GRID|   Bounds   3             -4       4                Points:           9

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                327
              Total number of matrix elements:                             19567
              Average number of particle pairs:                              327
              Maximum number of particle pairs:                              327
              Average number of matrix element:                            19567
              Maximum number of matrix elements:                           19567


 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:        -15.9999959319        0.0000040681
  Core density on regular grids:               16.0000000704        0.0000000704
  Total charge density on r-space grids:        0.0000041385
  Total charge density g-space grids:           0.0000041385

2763
     1 P_Mix/Diag. 0.40E+00    0.0     0.00138632       -34.3361416658 -3.43E+01
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  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999959314        0.0000040686
  Core density on regular grids:               16.0000000704        0.0000000704
  Total charge density on r-space grids:        0.0000041391
  Total charge density g-space grids:           0.0000041391

     2 P_Mix/Diag. 0.40E+00    0.1     0.00098827       -34.3361418268 -1.61E-07

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999959314        0.0000040686
  Core density on regular grids:               16.0000000704        0.0000000704
  Total charge density on r-space grids:        0.0000041391
  Total charge density g-space grids:           0.0000041391

     3 DIIS/Diag.  0.22E-04    0.1     0.00053460       -34.3361419225 -9.57E-08

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999959312        0.0000040688
  Core density on regular grids:               16.0000000704        0.0000000704
  Total charge density on r-space grids:        0.0000041392
  Total charge density g-space grids:           0.0000041392

     4 DIIS/Diag.  0.28E-04    0.1     0.00005165       -34.3361420621 -1.40E-07

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999959312        0.0000040688
  Core density on regular grids:               16.0000000704        0.0000000704
  Total charge density on r-space grids:        0.0000041392
  Total charge density g-space grids:           0.0000041392

     5 DIIS/Diag.  0.77E-04    0.1     0.00004922       -34.3361420597  2.46E-09

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999959312        0.0000040688
  Core density on regular grids:               16.0000000704        0.0000000704
  Total charge density on r-space grids:        0.0000041392
  Total charge density g-space grids:           0.0000041392

     6 DIIS/Diag.  0.29E-04    0.1     0.00003166       -34.3361420621 -2.41E-09

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999959313        0.0000040687
  Core density on regular grids:               16.0000000704        0.0000000704
  Total charge density on r-space grids:        0.0000041392
  Total charge density g-space grids:           0.0000041392

     7 DIIS/Diag.  0.53E-06    0.1     0.00000058       -34.3361420625 -4.27E-10

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


  Electronic density on regular grids:        -15.9999959313        0.0000040687
  Core density on regular grids:               16.0000000704        0.0000000704
  Total charge density on r-space grids:        0.0000041392
  Total charge density g-space grids:           0.0000041392

  Overlap energy of the core charge distribution:               0.00000016762387
  Self energy of the core charge distribution:                -87.66578109182967
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  Core Hamiltonian energy:                                     25.73166691930710
  Hartree energy:                                              35.88022197792311
  Exchange-correlation energy:                                 -8.28225003553850
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  Total energy:                                               -34.33614206251409


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.628102                 -0.628102
       2     O        1          6.618725                 -0.618725
       3     H        2          0.691491                  0.308509
       4     H        2          0.685427                  0.314573
       5     H        2          0.694726                  0.305274
       6     H        2          0.681529                  0.318471
 # Total charge                 16.000000                 -0.000000


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

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.546                         -0.546
      2       O      1       6.000          6.537                         -0.537
      3       H      2       1.000          0.732                          0.268
      4       H      2       1.000          0.727                          0.273
      5       H      2       1.000          0.733                          0.267
      6       H      2       1.000          0.724                          0.276

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

  Trace(PS):                                   16.0000000000
  Electronic density on regular grids:        -15.9999959313        0.0000040687
  Core density on regular grids:               16.0000000704        0.0000000704
  Total charge density on r-space grids:        0.0000041392
  Total charge density g-space grids:           0.0000041392


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -34.336142062514938


 Centre of mass motion (COM):                            x =        0.0000544047
                                                         y =       -0.0000500263
                                                         z =       -0.0000651226

 *******************************************************************************
 ENSEMBLE TYPE                =                                            NPT_F
 STEP NUMBER                  =                                                9
 TIME [fs]                    =                                         4.500000
 CONSERVED QUANTITY [hartree] =                              -0.343240435951E+02

                                              INSTANTANEOUS             AVERAGES
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 CPU TIME [s]                 =                        0.82                 0.94
 ENERGY DRIFT PER ATOM [K]    =          0.231625222982E+00   0.461921232293E+00
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 POTENTIAL ENERGY[hartree]    =         -0.343361420625E+02  -0.343358714926E+02
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 KINETIC ENERGY [hartree]     =          0.664260109034E-02   0.652632501656E-02
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 TEMPERATURE [K]              =                     279.675              274.780
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 PRESSURE [bar]               =          0.102444821550E+05   0.546500254112E+04
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