MP2 Spin Density

StKolev sko... at mnet.bg
Wed Aug 28 15:49:47 CEST 2013


I am presenting the whole input and the output. See the spin density is 
plotted before the MP2 section.
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 DBCSR| Multiplication driver                                                SMM
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Multiplication size stacks                                             0
 DBCSR| Use subcommunicators                                                   F
 DBCSR| Use MPI combined types                                                 F
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                            100


  **** **** ******  **  PROGRAM STARTED AT               2013-08-27 13:25:48.695
 ***** ** ***  *** **   PROGRAM STARTED ON                                  ws46
 **    ****   ******    PROGRAM STARTED BY                                skolev
 ***** **    ** ** **   PROGRAM PROCESS ID                                 34474
  **** **  *******  **  PROGRAM STARTED IN    /scratch/skolev.5779.ws31.theochem

 CP2K| version string:                    CP2K version 2.4 (Development Version)
 CP2K| source code revision number:                                             
 CP2K| is freely available from                             http://www.cp2k.org/
 CP2K| Program compiled at                          Wed Mar 13 12:18:39 EET 2013
 CP2K| Program compiled on                                                  ws31
 CP2K| Program compiled for                                                petko
 CP2K| Input file name                                              MD-1.restart

 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                           BASIS_SET
 GLOBAL| Geminal file name                                         BASIS_GEMINAL
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                           MeOH.xyz
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                     ENERGY
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Run type                                                         ENERGY
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                               MEDIUM
 GLOBAL| Total number of message passing processes                            64
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal             66093856      66093856      66093856      66093856
 MEMORY| MemFree              60226796      60081096      60226796      60160630
 MEMORY| Buffers                 20488         20488         20488         20488
 MEMORY| Cached                3367968       3367968       3367968       3367968
 MEMORY| Slab                   180384        180384        180384        180384
 MEMORY| SReclaimable           113424        113424        113424        113424
 MEMORY| MemLikelyFree        63728676      63582976      63728676      63662510

 WARNING : FFT library FFTW3 is not available  Trying FFTSG as a default

 *** 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
 Avogrado 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.] -> [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| Volume [angstrom^3]:                                              125.000
 CELL| Vector a [angstrom]:       5.000     0.000     0.000    |a| =       5.000
 CELL| Vector b [angstrom]:       0.000     5.000     0.000    |b| =       5.000
 CELL| Vector c [angstrom]:       0.000     0.000     5.000    |c| =       5.000
 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_REF| Volume [angstrom^3]:                                          125.000
 CELL_REF| Vector a [angstrom     5.000     0.000     0.000    |a| =       5.000
 CELL_REF| Vector b [angstrom     0.000     5.000     0.000    |b| =       5.000
 CELL_REF| Vector c [angstrom     0.000     0.000     5.000    |c| =       5.000
 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_TOP| Volume [angstrom^3]:                                          125.000
 CELL_TOP| Vector a [angstrom     5.000     0.000     0.000    |a| =       5.000
 CELL_TOP| Vector b [angstrom     0.000     5.000     0.000    |b| =       5.000
 CELL_TOP| Vector c [angstrom     0.000     0.000     5.000    |c| =       5.000
 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

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K Developers Group (2000 - 2012)           **
 **                                                                           **
 *******************************************************************************

 DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation               UKS
 DFT| Multiplicity                                                             2
 DFT| Number of spin states                                                    2
 DFT| Charge                                                                  -1
 DFT| Self-interaction correction (SIC)                                       NO
 DFT| Cutoffs: density                                              1.000000E-10
 DFT|          gradient                                             1.000000E-10
 DFT|          tau                                                  1.000000E-10
 DFT|          cutoff_smoothing_range                               0.000000E+00
 DFT| XC density smoothing                                                  NONE
 DFT| XC derivatives                                                          PW
 FUNCTIONAL| NO EXCHANGE-CORRELATION FUNCTIONAL USED.

 QS| Method:                                                                 GPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    5
 QS| Density cutoff [a.u.]:                                                200.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               200.0
 QS|                           2) grid level                                66.7
 QS|                           3) grid level                                22.2
 QS|                           4) grid level                                 7.4
 QS|                           5) grid level                                 2.5
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        20.0
 QS| Consistent realspace mapping and integration 
 QS| Interaction thresholds: eps_pgf_orb:                                1.0E-16
 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:       1

     Orbital basis set information for                                          

       Number of orbital shell sets:                                           2
       Number of orbital shells:                                               7
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   18
       Number of spherical basis functions:                                   17

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               10.267442       0.404544
                                                         3.748050       0.199889
                                                         1.330834      -0.336302
                                                         0.455680      -0.246356
                                                         0.146292      -0.028287

                          1       2    3s               10.267442       0.000000
                                                         3.748050       0.000000
                                                         1.330834       0.000000
                                                         0.455680       0.395280
                                                         0.146292       0.000000

                          1       3    4s               10.267442       0.000000
                                                         3.748050       0.000000
                                                         1.330834       0.000000
                                                         0.455680       0.000000
                                                         0.146292       0.168588

                          1       4    3px              10.267442      -1.561025
                                                         3.748050      -1.394275
                                                         1.330834      -0.754014
                                                         0.455680      -0.224400
                                                         0.146292      -0.029841
                          1       4    3py              10.267442      -1.561025
                                                         3.748050      -1.394275
                                                         1.330834      -0.754014
                                                         0.455680      -0.224400
                                                         0.146292      -0.029841
                          1       4    3pz              10.267442      -1.561025
                                                         3.748050      -1.394275
                                                         1.330834      -0.754014
                                                         0.455680      -0.224400
                                                         0.146292      -0.029841

                          1       5    4px              10.267442       0.000000
                                                         3.748050       0.000000
                                                         1.330834       0.000000
                                                         0.455680       0.533661
                                                         0.146292       0.000000
                          1       5    4py              10.267442       0.000000
                                                         3.748050       0.000000
                                                         1.330834       0.000000
                                                         0.455680       0.533661
                                                         0.146292       0.000000
                          1       5    4pz              10.267442       0.000000
                                                         3.748050       0.000000
                                                         1.330834       0.000000
                                                         0.455680       0.533661
                                                         0.146292       0.000000

                          1       6    5px              10.267442       0.000000
                                                         3.748050       0.000000
                                                         1.330834       0.000000
                                                         0.455680       0.000000
                                                         0.146292       0.128963
                          1       6    5py              10.267442       0.000000
                                                         3.748050       0.000000
                                                         1.330834       0.000000
                                                         0.455680       0.000000
                                                         0.146292       0.128963
                          1       6    5pz              10.267442       0.000000
                                                         3.748050       0.000000
                                                         1.330834       0.000000
                                                         0.455680       0.000000
                                                         0.146292       0.128963

                          2       1    3dx2              1.185000       2.215218
                          2       1    3dxy              1.185000       3.836871
                          2       1    3dxz              1.185000       3.836871
                          2       1    3dy2              1.185000       2.215218
                          2       1    3dyz              1.185000       3.836871
                          2       1    3dz2              1.185000       2.215218

     Potential information for                                               GTH

       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:               8.360253
       Electronic configuration (s p d ...):                               2   4

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.244554  -16.667215    2.487311

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

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

                   0    0.220956   18.337458
                   1    0.211332

  2. Atomic kind: H                                     Number of atoms:       4

     Orbital basis set information for                                          

       Number of orbital shell sets:                                           2
       Number of orbital shells:                                               4
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                    6
       Number of spherical basis functions:                                    6

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    1s               10.882724      -0.071340
                                                         3.096875      -0.104410
                                                         0.987452      -0.135375
                                                         0.345069      -0.133923
                                                         0.149269      -0.073092

                          1       2    2s               10.882724       0.000000
                                                         3.096875       0.000000
                                                         0.987452       0.000000
                                                         0.345069       0.320878
                                                         0.149269       0.000000

                          1       3    3s               10.882724       0.000000
                                                         3.096875       0.000000
                                                         0.987452       0.000000
                                                         0.345069       0.000000
                                                         0.149269       0.171154

                          2       1    2px               0.727000       0.956881
                          2       1    2py               0.727000       0.956881
                          2       1    2pz               0.727000       0.956881

     Potential information for                                               GTH

       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   -4.178900    0.724463

  3. Atomic kind: C                                     Number of atoms:       1

     Orbital basis set information for                                          

       Number of orbital shell sets:                                           2
       Number of orbital shells:                                               7
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   18
       Number of spherical basis functions:                                   17

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                5.368566       0.245056
                                                         1.983069       0.124102
                                                         0.697835      -0.198350
                                                         0.243097      -0.156359
                                                         0.081287      -0.018192

                          1       2    3s                5.368566       0.000000
                                                         1.983069       0.000000
                                                         0.697835       0.000000
                                                         0.243097       0.246743
                                                         0.081287       0.000000

                          1       3    4s                5.368566       0.000000
                                                         1.983069       0.000000
                                                         0.697835       0.000000
                                                         0.243097       0.000000
                                                         0.081287       0.108499

                          1       4    3px               5.368566      -0.595193
                                                         1.983069      -0.567909
                                                         0.697835      -0.325466
                                                         0.243097      -0.105296
                                                         0.081287      -0.015205
                          1       4    3py               5.368566      -0.595193
                                                         1.983069      -0.567909
                                                         0.697835      -0.325466
                                                         0.243097      -0.105296
                                                         0.081287      -0.015205
                          1       4    3pz               5.368566      -0.595193
                                                         1.983069      -0.567909
                                                         0.697835      -0.325466
                                                         0.243097      -0.105296
                                                         0.081287      -0.015205

                          1       5    4px               5.368566       0.000000
                                                         1.983069       0.000000
                                                         0.697835       0.000000
                                                         0.243097       0.243312
                                                         0.081287       0.000000
                          1       5    4py               5.368566       0.000000
                                                         1.983069       0.000000
                                                         0.697835       0.000000
                                                         0.243097       0.243312
                                                         0.081287       0.000000
                          1       5    4pz               5.368566       0.000000
                                                         1.983069       0.000000
                                                         0.697835       0.000000
                                                         0.243097       0.243312
                                                         0.081287       0.000000

                          1       6    5px               5.368566       0.000000
                                                         1.983069       0.000000
                                                         0.697835       0.000000
                                                         0.243097       0.000000
                                                         0.081287       0.061868
                          1       6    5py               5.368566       0.000000
                                                         1.983069       0.000000
                                                         0.697835       0.000000
                                                         0.243097       0.000000
                                                         0.081287       0.061868
                          1       6    5pz               5.368566       0.000000
                                                         1.983069       0.000000
                                                         0.697835       0.000000
                                                         0.243097       0.000000
                                                         0.081287       0.061868

                          2       1    3dx2              0.550000       0.578155
                          2       1    3dxy              0.550000       1.001394
                          2       1    3dxz              0.550000       1.001394
                          2       1    3dy2              0.550000       0.578155
                          2       1    3dyz              0.550000       1.001394
                          2       1    3dz2              0.550000       0.578155

     Potential information for                                               GTH

       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:               4.364419
       Electronic configuration (s p d ...):                               2   2

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.338471   -8.803674    1.339211

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

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

                   0    0.302576    9.622487
                   1    0.291507


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   3
                             - Atoms:                                          6
                             - Shell sets:                                    12
                             - Shells:                                        30
                             - Primitive Cartesian functions:                 36
                             - Cartesian basis functions:                     60
                             - Spherical basis functions:                     58

  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   -9.649200    7.505700    7.460400      6.00      15.9994
       2     2 H    1   -8.974300    6.830100    7.863000      1.00       1.0079
       3     3 C    6  -10.429700    6.766400    6.476000      4.00      12.0107
       4     2 H    1  -11.308800    7.365800    6.231100      1.00       1.0079
       5     2 H    1  -10.826300    5.870700    6.900800      1.00       1.0079
       6     2 H    1   -9.807400    6.547500    5.577900      1.00       1.0079




 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                              40
                        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
                        --------------------------------------------------------
                        Outer loop SCF in use 
                        No variables optimised in outer loop
                        eps_scf                                         1.00E-06
                        max_scf                                                5
                        No outer loop optimization
                        step_size                                       5.00E-01

 PW_GRID: Information for grid number                                          1
 PW_GRID: Grid distributed over                                    64 processors
 PW_GRID: Real space group dimensions                                    64    1
 PW_GRID: the grid is blocked:                                                NO
 PW_GRID: Cutoff [a.u.]                                                    200.0
 PW_GRID: spherical cutoff:                                                   NO
 PW_GRID:   Bounds   1            -32      31                Points:          64
 PW_GRID:   Bounds   2            -32      31                Points:          64
 PW_GRID:   Bounds   3            -32      31                Points:          64
 PW_GRID: Volume element (a.u.^3)  0.3218E-02     Volume (a.u.^3)       843.5418
 PW_GRID: Grid span                                                    FULLSPACE
 PW_GRID:   Distribution                         Average         Max         Min
 PW_GRID:   G-Vectors                             4096.0        4096        4096
 PW_GRID:   G-Rays                                  64.0          64          64
 PW_GRID:   Real Space Points                     4096.0        4096        4096

 PW_GRID: Information for grid number                                          2
 PW_GRID: Grid distributed over                                    64 processors
 PW_GRID: Real space group dimensions                                     8    8
 PW_GRID: the grid is blocked:                                                NO
 PW_GRID: Cutoff [a.u.]                                                     66.7
 PW_GRID: spherical cutoff:                                                   NO
 PW_GRID:   Bounds   1            -18      17                Points:          36
 PW_GRID:   Bounds   2            -18      17                Points:          36
 PW_GRID:   Bounds   3            -18      17                Points:          36
 PW_GRID: Volume element (a.u.^3)  0.1808E-01     Volume (a.u.^3)       843.5418
 PW_GRID: Grid span                                                    FULLSPACE
 PW_GRID:   Distribution                         Average         Max         Min
 PW_GRID:   G-Vectors                              729.0        1296           0
 PW_GRID:   G-Rays                                  20.3          36           0
 PW_GRID:   Real Space Points                      729.0         900         576

 PW_GRID: Information for grid number                                          3
 PW_GRID: Grid distributed over                                    64 processors
 PW_GRID: Real space group dimensions                                     8    8
 PW_GRID: the grid is blocked:                                                NO
 PW_GRID: Cutoff [a.u.]                                                     22.2
 PW_GRID: spherical cutoff:                                                   NO
 PW_GRID:   Bounds   1            -12      11                Points:          24
 PW_GRID:   Bounds   2            -12      11                Points:          24
 PW_GRID:   Bounds   3            -12      11                Points:          24
 PW_GRID: Volume element (a.u.^3)  0.6102E-01     Volume (a.u.^3)       843.5418
 PW_GRID: Grid span                                                    FULLSPACE
 PW_GRID:   Distribution                         Average         Max         Min
 PW_GRID:   G-Vectors                              216.0         576           0
 PW_GRID:   G-Rays                                   9.0          24           0
 PW_GRID:   Real Space Points                      216.0         216         216

 PW_GRID: Information for grid number                                          4
 PW_GRID: Grid distributed over                                    64 processors
 PW_GRID: Real space group dimensions                                     8    8
 PW_GRID: the grid is blocked:                                                NO
 PW_GRID: Cutoff [a.u.]                                                      7.4
 PW_GRID: spherical cutoff:                                                   NO
 PW_GRID:   Bounds   1             -6       5                Points:          12
 PW_GRID:   Bounds   2             -6       5                Points:          12
 PW_GRID:   Bounds   3             -6       5                Points:          12
 PW_GRID: Volume element (a.u.^3)  0.4882         Volume (a.u.^3)       843.5418
 PW_GRID: Grid span                                                    FULLSPACE
 PW_GRID:   Distribution                         Average         Max         Min
 PW_GRID:   G-Vectors                               27.0         144           0
 PW_GRID:   G-Rays                                   2.3          12           0
 PW_GRID:   Real Space Points                       27.0          48          12

 PW_GRID: Information for grid number                                          5
 PW_GRID: Grid distributed over                                    64 processors
 PW_GRID: Real space group dimensions                                     8    8
 PW_GRID: the grid is blocked:                                                NO
 PW_GRID: Cutoff [a.u.]                                                      2.5
 PW_GRID: spherical cutoff:                                                   NO
 PW_GRID:   Bounds   1             -4       3                Points:           8
 PW_GRID:   Bounds   2             -4       3                Points:           8
 PW_GRID:   Bounds   3             -4       3                Points:           8
 PW_GRID: Volume element (a.u.^3)   1.648         Volume (a.u.^3)       843.5418
 PW_GRID: Grid span                                                    FULLSPACE
 PW_GRID:   Distribution                         Average         Max         Min
 PW_GRID:   G-Vectors                                8.0          64           0
 PW_GRID:   G-Rays                                   1.0           8           0
 PW_GRID:   Real Space Points                        8.0           8           8

 RS_GRID: Information for grid number                                          1
 RS_GRID:   Bounds   1            -32      31                Points:          64
 RS_GRID:   Bounds   2            -32      31                Points:          64
 RS_GRID:   Bounds   3            -32      31                Points:          64
 RS_GRID: Real space fully replicated
 RS_GRID: Group size                                                           1

 RS_GRID: Information for grid number                                          2
 RS_GRID:   Bounds   1            -18      17                Points:          36
 RS_GRID:   Bounds   2            -18      17                Points:          36
 RS_GRID:   Bounds   3            -18      17                Points:          36
 RS_GRID: Real space fully replicated
 RS_GRID: Group size                                                           1

 RS_GRID: Information for grid number                                          3
 RS_GRID:   Bounds   1            -12      11                Points:          24
 RS_GRID:   Bounds   2            -12      11                Points:          24
 RS_GRID:   Bounds   3            -12      11                Points:          24
 RS_GRID: Real space fully replicated
 RS_GRID: Group size                                                           1

 RS_GRID: Information for grid number                                          4
 RS_GRID:   Bounds   1             -6       5                Points:          12
 RS_GRID:   Bounds   2             -6       5                Points:          12
 RS_GRID:   Bounds   3             -6       5                Points:          12
 RS_GRID: Real space fully replicated
 RS_GRID: Group size                                                           1

 RS_GRID: Information for grid number                                          5
 RS_GRID:   Bounds   1             -4       3                Points:           8
 RS_GRID:   Bounds   2             -4       3                Points:           8
 RS_GRID:   Bounds   3             -4       3                Points:           8
 RS_GRID: Real space fully replicated
 RS_GRID: Group size                                                           1

 DISTRIBUTION OF THE PARTICLES (ROWS)
              Process row      Number of particles         Number of matrix rows
                        0                        1                            -1
                        1                        1                            -1
                        2                        1                            -1
                        3                        1                            -1
                        4                        1                            -1
                        5                        0                            -1
                        6                        0                            -1
                        7                        1                            -1
                      Sum                        6                            -1

 DISTRIBUTION OF THE PARTICLES (COLUMNS)
              Process col      Number of particles      Number of matrix columns
                        0                        1                            -1
                        1                        1                            -1
                        2                        1                            -1
                        3                        1                            -1
                        4                        1                            -1
                        5                        0                            -1
                        6                        0                            -1
                        7                        1                            -1
                      Sum                        6                            -1
 
 MP2| using MP2 GPW style
 

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               3846
              Total number of matrix elements:                            449899
              Average number of particle pairs:                               61
              Maximum number of particle pairs:                              389
              Average number of matrix element:                             7030
              Maximum number of matrix elements:                          112421


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                     21
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      32
              Maximum number of matrix elements per CPU:                     289

 Spin 1

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

 Spin 2

 Number of electrons:                                                          7
 Number of occupied orbitals:                                                  7
 Number of molecular orbitals:                                                 7

 Number of orbital functions:                                                 58
 Number of independent orbital functions:                                     58

 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

 Spin 1

 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         2.51497                     -14.566691316144
                          2         2.35806                     -14.184114409661
                          3        0.313328                     -15.624381918049
                          4        0.277189E-01                 -15.656178317323
                          5        0.123634E-02                 -15.656397040537
                          6        0.593196E-04                 -15.656397458397
                          7        0.437058E-05                 -15.656397459367
                          8        0.556573E-07                 -15.656397459370

 Energy components [Hartree]           Total Energy ::          -15.656397459370
                                        Band Energy ::           -3.001887330005
                                     Kinetic Energy ::           11.780461874254
                                   Potential Energy ::          -27.436859333623
                                      Virial (-V/T) ::            2.329013889819
                                        Core Energy ::          -26.138301090847
                                          XC Energy ::           -3.153767334965
                                     Coulomb Energy ::           13.635670966442
                       Total Pseudopotential Energy ::          -37.953933650737
                       Local Pseudopotential Energy ::          -39.253304888307
                    Nonlocal Pseudopotential Energy ::            1.299371237570
                                        Confinement ::            0.351706856372

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

                       1     0          2.000      -0.864888          -23.534802

                       1     1          4.000      -0.318028           -8.653976


 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        0.440266E-02                  -0.423513531970
                          2        0.325828E-03                  -0.423525175186
                          3        0.252148E-04                  -0.423525335541
                          4        0.637775E-08                  -0.423525336420

 Energy components [Hartree]           Total Energy ::           -0.423525336420
                                        Band Energy ::           -0.195262559383
                                     Kinetic Energy ::            0.470173284674
                                   Potential Energy ::           -0.893698621094
                                      Virial (-V/T) ::            1.900785625696
                                        Core Energy ::           -0.479699819139
                                          XC Energy ::           -0.247097449670
                                     Coulomb Energy ::            0.303271932388
                       Total Pseudopotential Energy ::           -0.967738859557
                       Local Pseudopotential Energy ::           -0.967738859557
                    Nonlocal Pseudopotential Energy ::            0.000000000000
                                        Confinement ::            0.178657557441

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

                       1     0          1.000      -0.195263           -5.313364


 Guess for atomic kind: C

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       4.00
    Total number of electrons                                               6.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00
    P      2.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.374469                      -5.167730299747
                          2        0.199287                      -5.228144629608
                          3        0.145629E-01                  -5.283450652522
                          4        0.291549E-03                  -5.283752979677
                          5        0.207796E-04                  -5.283753024891
                          6        0.249306E-06                  -5.283753025329

 Energy components [Hartree]           Total Energy ::           -5.283753025329
                                        Band Energy ::           -1.317238547512
                                     Kinetic Energy ::            3.389250442138
                                   Potential Energy ::           -8.673003467467
                                      Virial (-V/T) ::            2.558973913417
                                        Core Energy ::           -8.295157437281
                                          XC Energy ::           -1.377263336620
                                     Coulomb Energy ::            4.388667748572
                       Total Pseudopotential Energy ::          -11.718696993282
                       Local Pseudopotential Energy ::          -12.368441834832
                    Nonlocal Pseudopotential Energy ::            0.649744841551
                                        Confinement ::            0.342891138621

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

                       1     0          2.000      -0.484434          -13.182118

                       1     1          2.000      -0.174185           -4.739824

 Re-scaling the density matrix to get the right number of electrons for spin 1
                  # Electrons              Trace(P)               Scaling factor
                            8                 6.987                        1.145

 Spin 2

 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         2.51497                     -14.566691316144
                          2         2.35806                     -14.184114409661
                          3        0.313328                     -15.624381918049
                          4        0.277189E-01                 -15.656178317323
                          5        0.123634E-02                 -15.656397040537
                          6        0.593196E-04                 -15.656397458397
                          7        0.437058E-05                 -15.656397459367
                          8        0.556573E-07                 -15.656397459370

 Energy components [Hartree]           Total Energy ::          -15.656397459370
                                        Band Energy ::           -3.001887330005
                                     Kinetic Energy ::           11.780461874254
                                   Potential Energy ::          -27.436859333623
                                      Virial (-V/T) ::            2.329013889819
                                        Core Energy ::          -26.138301090847
                                          XC Energy ::           -3.153767334965
                                     Coulomb Energy ::           13.635670966442
                       Total Pseudopotential Energy ::          -37.953933650737
                       Local Pseudopotential Energy ::          -39.253304888307
                    Nonlocal Pseudopotential Energy ::            1.299371237570
                                        Confinement ::            0.351706856372

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

                       1     0          2.000      -0.864888          -23.534802

                       1     1          4.000      -0.318028           -8.653976


 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        0.440266E-02                  -0.423513531970
                          2        0.325828E-03                  -0.423525175186
                          3        0.252148E-04                  -0.423525335541
                          4        0.637775E-08                  -0.423525336420

 Energy components [Hartree]           Total Energy ::           -0.423525336420
                                        Band Energy ::           -0.195262559383
                                     Kinetic Energy ::            0.470173284674
                                   Potential Energy ::           -0.893698621094
                                      Virial (-V/T) ::            1.900785625696
                                        Core Energy ::           -0.479699819139
                                          XC Energy ::           -0.247097449670
                                     Coulomb Energy ::            0.303271932388
                       Total Pseudopotential Energy ::           -0.967738859557
                       Local Pseudopotential Energy ::           -0.967738859557
                    Nonlocal Pseudopotential Energy ::            0.000000000000
                                        Confinement ::            0.178657557441

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

                       1     0          1.000      -0.195263           -5.313364


 Guess for atomic kind: C

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       4.00
    Total number of electrons                                               6.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00
    P      2.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.374469                      -5.167730299747
                          2        0.199287                      -5.228144629608
                          3        0.145629E-01                  -5.283450652522
                          4        0.291549E-03                  -5.283752979677
                          5        0.207796E-04                  -5.283753024891
                          6        0.249306E-06                  -5.283753025329

 Energy components [Hartree]           Total Energy ::           -5.283753025329
                                        Band Energy ::           -1.317238547512
                                     Kinetic Energy ::            3.389250442138
                                   Potential Energy ::           -8.673003467467
                                      Virial (-V/T) ::            2.558973913417
                                        Core Energy ::           -8.295157437281
                                          XC Energy ::           -1.377263336620
                                     Coulomb Energy ::            4.388667748572
                       Total Pseudopotential Energy ::          -11.718696993282
                       Local Pseudopotential Energy ::          -12.368441834832
                    Nonlocal Pseudopotential Energy ::            0.649744841551
                                        Confinement ::            0.342891138621

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

                       1     0          2.000      -0.484434          -13.182118

                       1     1          2.000      -0.174185           -4.739824

 Re-scaling the density matrix to get the right number of electrons for spin 2
                  # Electrons              Trace(P)               Scaling factor
                            7                 6.987                        1.002


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------

  Allowing for rotations:  F
  Optimizing orbital energies:  F
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                            using      : -   7 DIIS vectors
                                         - safer DIIS on
  Preconditioner : FULL_SINGLE_INVERSE : cholesky inversion of H + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000
  energy_gap     :    0.20000000

  eps_taylor     :   0.10000E-15
  max_taylor     :             4

  mixed_precision    : F

  ----------------------------------- OT ---------------------------------------

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

  Trace(PS):                                   15.0000000000
  Electronic density on regular grids:        -15.0000000001       -0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000001
  Total charge density g-space grids:          -1.0000000001

     1 OT DIIS     0.15E+00    0.3     0.06269923       -15.9987481521 -1.60E+01

 13:25:50 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_1 to ./WFN_restart.wfn


  Trace(PS):                                   15.0000000000
  Electronic density on regular grids:        -15.0000000001       -0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000001
  Total charge density g-space grids:          -1.0000000001

     2 OT DIIS     0.15E+00    0.4     0.04538455       -16.4355980986 -4.37E-01

 13:25:50 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:25:50 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_2 to ./WFN_restart.wfn


  Trace(PS):                                   15.0000000000
  Electronic density on regular grids:        -15.0000000001       -0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000001
  Total charge density g-space grids:          -1.0000000001

     3 OT DIIS     0.15E+00    0.4     0.02691439       -16.8977495419 -4.62E-01

 13:25:51 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:25:51 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:25:51 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_3 to ./WFN_restart.wfn


  Trace(PS):                                   15.0000000000
  Electronic density on regular grids:        -15.0000000001       -0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000001
  Total charge density g-space grids:          -1.0000000001

     4 OT DIIS     0.15E+00    0.5     0.01565475       -17.1393218306 -2.42E-01

 13:25:51 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:25:51 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:25:51 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:25:51 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_4 to ./WFN_restart.wfn


  Trace(PS):                                   15.0000000000
  Electronic density on regular grids:        -15.0000000001       -0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000001
  Total charge density g-space grids:          -1.0000000001

     5 OT DIIS     0.15E+00    0.5     0.01046444       -17.2271089411 -8.78E-02

 13:25:52 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:25:52 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:25:52 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:25:52 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_5 to ./WFN_restart.wfn


  Trace(PS):                                   15.0000000000
  Electronic density on regular grids:        -15.0000000001       -0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000001
  Total charge density g-space grids:          -1.0000000001

     6 OT DIIS     0.15E+00    0.4     0.00763727       -17.2734648338 -4.64E-02

 13:25:52 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:25:52 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:25:52 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:25:52 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_6 to ./WFN_restart.wfn


  Trace(PS):                                   15.0000000000
  Electronic density on regular grids:        -15.0000000001       -0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000001
  Total charge density g-space grids:          -1.0000000001

     7 OT DIIS     0.15E+00    0.4     0.00702180       -17.2832286973 -9.76E-03

 13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_7 to ./WFN_restart.wfn


  Trace(PS):                                   15.0000000000
  Electronic density on regular grids:        -15.0000000001       -0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000001
  Total charge density g-space grids:          -1.0000000001

     8 OT DIIS     0.15E+00    0.4     0.00563531       -17.3158607711 -3.26E-02

 13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_8 to ./WFN_restart.wfn


  Trace(PS):                                   15.0000000000
  Electronic density on regular grids:        -15.0000000001       -0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000001
  Total charge density g-space grids:          -1.0000000001

     9 OT DIIS     0.15E+00    0.4     0.00534364       -17.3218829420 -6.02E-03

 13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_9 to ./WFN_restart.wfn


  Trace(PS):                                   15.0000000000
  Electronic density on regular grids:        -15.0000000001       -0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000001
  Total charge density g-space grids:          -1.0000000001

    10 OT DIIS     0.15E+00    0.4     0.00565963       -17.3320053291 -1.01E-02

 13:25:54 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:25:54 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:25:54 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:25:54 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_10 to ./WFN_restart.wfn


  Trace(PS):                                   15.0000000000
  Electronic density on regular grids:        -15.0000000001       -0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000001
  Total charge density g-space grids:          -1.0000000001

    11 OT DIIS     0.15E+00    0.4     0.00515536       -17.3324469794 -4.42E-04

 13:25:54 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:25:54 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:25:54 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:25:54 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_11 to ./WFN_restart.wfn


  Trace(PS):                                   15.0000000000
  Electronic density on regular grids:        -15.0000000001       -0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000001
  Total charge density g-space grids:          -1.0000000001

    12 OT SD       0.15E+00    0.4     0.00426743       -17.3447099118 -1.23E-02

 13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_12 to ./WFN_restart.wfn


  Trace(PS):                                   15.0000000000
  Electronic density on regular grids:        -15.0000000001       -0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000001
  Total charge density g-space grids:          -1.0000000001

    13 OT SD       0.15E+00    0.4     0.00421587       -17.3470689315 -2.36E-03

 13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_13 to ./WFN_restart.wfn


  Trace(PS):                                   15.0000000000
  Electronic density on regular grids:        -15.0000000001       -0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000001
  Total charge density g-space grids:          -1.0000000001

    14 OT DIIS     0.15E+00    0.4     0.00419374       -17.3493809032 -2.31E-03

 13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_14 to ./WFN_restart.wfn


  Trace(PS):                                   15.0000000000
  Electronic density on regular grids:        -15.0000000001       -0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000001
  Total charge density g-space grids:          -1.0000000001

    15 OT SD       0.15E+00    0.4     0.00407379       -17.3529825634 -3.60E-03

 13:25:56 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:25:56 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:25:56 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:25:56 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_15 to ./WFN_restart.wfn


  Trace(PS):                                   15.0000000000
  Electronic density on regular grids:        -15.0000000001       -0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000001
  Total charge density g-space grids:          -1.0000000001

    16 OT SD       0.15E+00    0.4     0.00405723       -17.3551421658 -2.16E-03

 13:25:56 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:25:56 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:25:56 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:25:56 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_16 to ./WFN_restart.wfn


  Trace(PS):                                   15.0000000000
  Electronic density on regular grids:        -15.0000000001       -0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000001
  Total charge density g-space grids:          -1.0000000001

    17 OT SD       0.15E+00    0.4     0.00406033       -17.3572900190 -2.15E-03

 13:25:57 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:25:57 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:25:57 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:25:57 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_17 to ./WFN_restart.wfn


  Trace(PS):                                   15.0000000000
  Electronic density on regular grids:        -15.0000000001       -0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000001
  Total charge density g-space grids:          -1.0000000001

    18 OT SD       0.15E+00    0.4     0.00407633       -17.3594448833 -2.15E-03

 13:25:57 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:25:57 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:25:57 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:25:57 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_18 to ./WFN_restart.wfn


  Trace(PS):                                   15.0000000000
  Electronic density on regular grids:        -15.0000000001       -0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000001
  Total charge density g-space grids:          -1.0000000001

    19 OT SD       0.15E+00    0.4     0.00410163       -17.3616193925 -2.17E-03

 13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_19 to ./WFN_restart.wfn


  Trace(PS):                                   15.0000000000
  Electronic density on regular grids:        -15.0000000001       -0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000001
  Total charge density g-space grids:          -1.0000000001

    20 OT SD       0.15E+00    0.4     0.00413425       -17.3638230032 -2.20E-03

 13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_20 to ./WFN_restart.wfn


  Trace(PS):                                   15.0000000000
  Electronic density on regular grids:        -15.0000000001       -0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000001
  Total charge density g-space grids:          -1.0000000001

    21 OT DIIS     0.15E+00    0.4     0.00417300       -17.3660634580 -2.24E-03

 13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_21 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999996
  Electronic density on regular grids:        -14.9999999997        0.0000000003
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999997
  Total charge density g-space grids:          -0.9999999997

    22 OT SD       0.15E+00    0.4     0.00806937       -17.3765259794 -1.05E-02

 13:25:59 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:25:59 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:25:59 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:25:59 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_22 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999996
  Electronic density on regular grids:        -14.9999999997        0.0000000003
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999997
  Total charge density g-space grids:          -0.9999999997

    23 OT SD       0.15E+00    0.4     0.00758052       -17.3847283379 -8.20E-03

 13:25:59 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:25:59 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:25:59 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:25:59 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_23 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999996
  Electronic density on regular grids:        -14.9999999997        0.0000000003
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999997
  Total charge density g-space grids:          -0.9999999997

    24 OT SD       0.15E+00    0.4     0.00730848       -17.3920747653 -7.35E-03

 13:26:00 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:00 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:00 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:00 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_24 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999996
  Electronic density on regular grids:        -14.9999999997        0.0000000003
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999997
  Total charge density g-space grids:          -0.9999999997

    25 OT SD       0.15E+00    0.4     0.00713820       -17.3989545920 -6.88E-03

 13:26:00 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:00 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:00 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:00 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_25 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999996
  Electronic density on regular grids:        -14.9999999997        0.0000000003
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999997
  Total charge density g-space grids:          -0.9999999997

    26 OT SD       0.15E+00    0.4     0.00701775       -17.4055425553 -6.59E-03

 13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_26 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999996
  Electronic density on regular grids:        -14.9999999997        0.0000000003
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999997
  Total charge density g-space grids:          -0.9999999997

    27 OT DIIS     0.15E+00    0.4     0.00692196       -17.4119223447 -6.38E-03

 13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_27 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999999
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

    28 OT DIIS     0.15E+00    0.4     0.00939410       -17.4347024781 -2.28E-02

 13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_28 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999995
  Electronic density on regular grids:        -14.9999999995        0.0000000005
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999995
  Total charge density g-space grids:          -0.9999999995

    29 OT SD       0.15E+00    0.4     0.00869485       -17.4797988391 -4.51E-02

 13:26:02 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:02 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:02 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:02 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_29 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999995
  Electronic density on regular grids:        -14.9999999995        0.0000000005
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999995
  Total charge density g-space grids:          -0.9999999995

    30 OT SD       0.15E+00    0.4     0.00763040       -17.4890155000 -9.22E-03

 13:26:02 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:02 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:02 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:02 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_30 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999995
  Electronic density on regular grids:        -14.9999999995        0.0000000005
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999995
  Total charge density g-space grids:          -0.9999999995

    31 OT DIIS     0.15E+00    0.4     0.00688592       -17.4962244946 -7.21E-03

 13:26:03 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:03 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:03 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:03 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_31 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999995
  Electronic density on regular grids:        -14.9999999995        0.0000000005
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999995
  Total charge density g-space grids:          -0.9999999995

    32 OT DIIS     0.15E+00    0.4     0.00358012       -17.5444499949 -4.82E-02

 13:26:03 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:03 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:03 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:03 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_32 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999995
  Electronic density on regular grids:        -14.9999999996        0.0000000004
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999996
  Total charge density g-space grids:          -0.9999999996

    33 OT DIIS     0.15E+00    0.4     0.00305741       -17.5478980506 -3.45E-03

 13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_33 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

    34 OT SD       0.15E+00    0.4     0.00172259       -17.5534097388 -5.51E-03

 13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_34 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

    35 OT DIIS     0.15E+00    0.4     0.00149748       -17.5537703526 -3.61E-04

 13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_35 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

    36 OT DIIS     0.15E+00    0.4     0.00083451       -17.5555570977 -1.79E-03

 13:26:05 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:05 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:05 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:05 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_36 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999999
  Electronic density on regular grids:        -15.0000000000       -0.0000000000
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000000
  Total charge density g-space grids:          -1.0000000000

    37 OT DIIS     0.15E+00    0.4     0.00221157       -17.5537200278  1.84E-03

 13:26:05 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:05 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:05 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:05 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_37 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999999
  Electronic density on regular grids:        -15.0000000000        0.0000000000
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -1.0000000000
  Total charge density g-space grids:          -1.0000000000

    38 OT DIIS     0.15E+00    0.4     0.00127225       -17.5550840314 -1.36E-03

 13:26:06 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:06 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:06 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:06 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_38 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

    39 OT DIIS     0.15E+00    0.4     0.00082063       -17.5556061909 -5.22E-04

 13:26:06 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:06 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:06 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:06 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_39 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

    40 OT DIIS     0.15E+00    0.4     0.00064294       -17.5559859612 -3.80E-04

  *** SCF run NOT converged ***


  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

  Overlap energy of the core charge distribution:               0.00000102919650
  Self energy of the core charge distribution:                -60.50311084124164
  Core Hamiltonian energy:                                     15.33489869205517
  Hartree energy:                                              27.61222515882363
  Exchange-correlation energy:                                  0.00000000000000

  Total energy:                                               -17.55598596116635

 13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_40 to ./WFN_restart.wfn


  outer SCF iter =    1 RMS gradient =   0.64E-03 energy =        -17.5559859612

  ----------------------------------- OT ---------------------------------------

  Allowing for rotations:  F
  Optimizing orbital energies:  F
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                            using      : -   7 DIIS vectors
                                         - safer DIIS on
  Preconditioner : FULL_SINGLE_INVERSE : cholesky inversion of H + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000
  energy_gap     :    0.20000000

  eps_taylor     :   0.10000E-15
  max_taylor     :             4

  mixed_precision    : F

  ----------------------------------- OT ---------------------------------------

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

  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

     1 OT DIIS     0.15E+00    0.9     0.00164982       -17.5563787790 -3.93E-04

 13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_41 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

     2 OT DIIS     0.15E+00    0.4     0.00137359       -17.5567036227 -3.25E-04

 13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_42 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

     3 OT DIIS     0.15E+00    0.4     0.00050909       -17.5574365510 -7.33E-04

 13:26:08 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:08 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:08 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:08 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_43 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

     4 OT DIIS     0.15E+00    0.4     0.00030611       -17.5575207772 -8.42E-05

 13:26:08 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:08 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:08 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:08 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_44 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

     5 OT DIIS     0.15E+00    0.4     0.00015165       -17.5575589948 -3.82E-05

 13:26:09 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:09 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:09 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:09 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_45 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

     6 OT DIIS     0.15E+00    0.4     0.00008279       -17.5575670987 -8.10E-06

 13:26:09 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:09 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:09 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:09 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_46 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

     7 OT DIIS     0.15E+00    0.4     0.00005391       -17.5575693042 -2.21E-06

 13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_47 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

     8 OT DIIS     0.15E+00    0.4     0.00002879       -17.5575704923 -1.19E-06

 13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_48 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

     9 OT DIIS     0.15E+00    0.4     0.00002035       -17.5575707208 -2.28E-07

 13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_49 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

    10 OT DIIS     0.15E+00    0.4     0.00001287       -17.5575709027 -1.82E-07

 13:26:11 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:11 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:11 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:11 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_50 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

    11 OT DIIS     0.15E+00    0.4     0.00000845       -17.5575709927 -9.00E-08

 13:26:11 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:11 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:11 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:11 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_51 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

    12 OT DIIS     0.15E+00    0.4     0.00000731       -17.5575710152 -2.25E-08

 13:26:12 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:12 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:12 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:12 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_52 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

    13 OT DIIS     0.15E+00    0.4     0.00000546       -17.5575710482 -3.29E-08

 13:26:12 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:12 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:12 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:12 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_53 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

    14 OT DIIS     0.15E+00    0.4     0.00000342       -17.5575710731 -2.50E-08

 13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_54 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

    15 OT DIIS     0.15E+00    0.4     0.00000198       -17.5575710826 -9.47E-09

 13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_55 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

    16 OT DIIS     0.15E+00    0.4     0.00000142       -17.5575710844 -1.86E-09

 13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_56 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

    17 OT DIIS     0.15E+00    0.4     0.00000108       -17.5575710851 -6.88E-10

 13:26:14 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:14 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:14 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:14 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_57 to ./WFN_restart.wfn


  Trace(PS):                                   14.9999999998
  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

    18 OT DIIS     0.15E+00    0.4     0.00000043       -17.5575710858 -6.98E-10

  *** SCF run converged in    18 steps ***


  Electronic density on regular grids:        -14.9999999999        0.0000000001
  Core density on regular grids:               14.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.9999999999
  Total charge density g-space grids:          -0.9999999999

  Overlap energy of the core charge distribution:               0.00000102919650
  Self energy of the core charge distribution:                -60.50311084124164
  Core Hamiltonian energy:                                     15.33856394904776
  Hartree energy:                                              27.60697477716655
  Exchange-correlation energy:                                  0.00000000000000

  Total energy:                                               -17.55757108583084

 13:26:14 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.


 13:26:14 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.


 13:26:14 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
 ./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.


 13:26:14 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
 1_0_58 to ./WFN_restart.wfn


  outer SCF iter =    2 RMS gradient =   0.43E-06 energy =        -17.5575710858
  outer SCF loop converged in   2 iterations or   58 steps


  Integrated absolute spin density  :                               1.0000002606
  Ideal and single determinant S**2 :                    0.750000       0.750000

 The sum of alpha and beta density is written in cube file format to the file:

 ENERGY-ELECTRON_DENSITY-1_0.cube

 The spin density is written in cube file format to the file:

 ENERGY-SPIN_DENSITY-1_0.cube


 MULLIKEN POPULATION ANALYSIS

 # Atom  Element  Kind  Atomic population (alpha,beta)   Net charge  Spin moment
      1     O        1           2.864871     3.110296     0.024833    -0.245425
      2     H        2           0.541791     0.378228     0.079981     0.163563
      3     C        3           3.959327     2.400457    -2.359783     1.558870
      4     H        2           0.216085     0.375209     0.408706    -0.159124
      5     H        2           0.168775     0.359888     0.471338    -0.191113
      6     H        2           0.249152     0.375923     0.374925    -0.126771
 # Total charge and spin         8.000000     7.000000    -1.000000     1.000000



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

  Used number of processes per group:                                         64
  Maximum allowed memory usage per MPI processes during MP2:           800.00 MB
  MP2_GPW| Density cutoff [a.u.]:                                          200.0
  MP2_GPW| Relative density cutoff [a.u.]:                                  25.0

  Alpha (ia|
  Minimum required memory per MPI process for MP2:                       0.32 MB
  Available memory per MPI process for MP2:                            205.95 MB
  MP2_GPW| max. batch size for the occupied states:                            8
  MP2_GPW| max. batch size for the virtual states:                            50

  Beta (ia|
  Minimum required memory per MPI process for MP2:                       0.29 MB
  Available memory per MPI process for MP2:                            205.39 MB
  MP2_GPW| max. batch size for the occupied states:                            7
  MP2_GPW| max. batch size for the virtual states:                            51

  Total MP2 Time=                                                      55.147000
  MP2 Coulomb Energy =                                         -0.47441344302464
  MP2 Exchange Energy =                                         0.31323385700037
  MP2 Energy SO component (singlet) =                          -0.47079612748691
  MP2 Energy SS component (triplet) =                          -0.16479690156200
  Scaling factor SO                 =                           1.00000000000000
  Scaling factor SS                 =                           1.00000000000000
  Second order perturbation energy  =                          -0.63559302904891


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -18.193164114879750


 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:        1019871          cutoff [a.u.]          200.00
 count for grid        2:         544828          cutoff [a.u.]           66.67
 count for grid        3:         357067          cutoff [a.u.]           22.22
 count for grid        4:         116524          cutoff [a.u.]            7.41
 count for grid        5:           5760          cutoff [a.u.]            2.47
 total gridlevel count  :        2044050

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

 ROUTINE             CALLS  TOT TIME [s]  AVE VOLUME [Bytes]  PERFORMANCE [MB/s]
 MP_Group               10         0.000
 MP_Bcast              156         0.004               1102.               42.97
 MP_Allreduce         1660         1.190                165.                0.23
 MP_Sync             11003         1.425
 MP_Alltoall          7351         4.002            1110704.             2040.18
 MP_SendRecv         95886         0.625                 59.                9.02
 MP_ISendRecv       348768         2.293               8433.             1282.70
 MP_Wait            357624        28.595
 MP_comm_split          92         0.006
 MP_ISend             5148         0.009               1705.              975.10
 MP_IRecv            19206         0.019               1705.             1723.21
 MP_Recv              2738         0.036                499.               37.94
 -------------------------------------------------------------------------------


 -------------------------------------------------------------------------------
 -                                                                             -
 -                           R E F E R E N C E S                               -
 -                                                                             -
 -------------------------------------------------------------------------------
 
 CP2K version 2.4 (Development Version), the CP2K developers group (2012).
 CP2K is freely available from http://www.cp2k.org/ .

 Krack, M. 
 THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). 
 Pseudopotentials for H to Kr optimized for gradient-corrected
 exchange-correlation functionals.
 http://dx.doi.org/10.1007/s00214-005-0655-y


 VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
 Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). 
 QUICKSTEP: Fast and accurate density functional calculations using a
 mixed Gaussian and plane waves approach.
 http://dx.doi.org/10.1016/j.cpc.2004.12.014


 Frigo, M; Johnson, SG. 
 PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). 
 The design and implementation of FFTW3.
 http://dx.doi.org/10.1109/JPROC.2004.840301


 VandeVondele, J; Hutter, J. 
 JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). 
 An efficient orbital transformation method for electronic structure
 calculations.
 http://dx.doi.org/10.1063/1.1543154


 Hartwigsen, C; Goedecker, S; Hutter, J. 
 PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). 
 Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
 http://dx.doi.org/10.1103/PhysRevB.58.3641


 Lippert, G; Hutter, J; Parrinello, M. 
 MOLECULAR PHYSICS, 92 (3), 477-487 (1997). 
 A hybrid Gaussian and plane wave density functional scheme.
 http://dx.doi.org/10.1080/002689797170220


 Goedecker, S; Teter, M; Hutter, J. 
 PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). 
 Separable dual-space Gaussian pseudopotentials.
 http://dx.doi.org/10.1103/PhysRevB.54.1703


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                              AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.037    0.052   81.185   81.200
 qs_energies_scf                      1  2.0    0.002    0.005   80.876   80.879
 mp2_main                             1  3.0    0.002    0.004   55.176   55.180
 mp2_gpw_main                         1  4.0    0.014    0.017   55.151   55.154
 mp2_gpw_compute                      2  5.0    0.008    0.010   54.996   54.998
 mp2_gpw_compute_loop                 2  6.0    0.003    0.012   54.097   54.097
 integrate_v_rspace                 873  8.0    2.424   17.981   35.818   48.846
 rs_pw_transfer                    5536  9.6    0.176    0.246   39.328   42.122
 mp2_gpw_compute_int                757  7.0    0.019    0.030   28.375   38.945
 potential_pw2rs                    873  9.0    0.040    0.051   33.170   33.631
 scf_env_do_scf                       1  3.0    0.000    0.001   24.951   24.952
 scf_env_do_scf_inner_loop           58  4.0    0.048    0.084   24.456   24.456
 rs_pw_transfer_PW2RS_200           873 11.0   21.447   22.870   21.447   22.870
 cp_dbcsr_multiply_d               5047  8.6    0.018    0.028   19.262   21.120
 cp_dbcsr_mult_NS_NR               1538  9.0   14.681   16.538   14.694   16.556
 mp2_gpw_compute_mult_o             757  7.0    0.009    0.018   11.980   13.435
 rs_pw_transfer_RS2PW_200           235  8.9    9.652   13.152    9.652   13.152
 fft_wrap_pw1pw2                   7343  9.2    0.136    0.189   10.837   11.445
 fft3d_ps                          7343 11.2    2.314    2.671    9.180   10.555
 calculate_rho_elec                 118  6.0    0.810    5.689   10.504   10.511
 qs_rho_update_rho                   59  5.0    0.000    0.002   10.504   10.511
 qs_ks_update_qs_env                 60  5.0    0.002    0.004   10.429   10.435
 qs_ks_build_kohn_sham_matrix        58  6.0    0.107    0.193   10.419   10.425
 sum_up_and_integrate                58  7.0    0.003    0.008    7.486    9.940
 density_rs2pw                      118  7.0    0.011    0.028    8.088    9.861
 fft_wrap_pw1pw2_200               2915  9.6    0.581    0.778    8.494    9.039
 calculate_wavefunction             116  6.9    0.054    0.261    6.825    6.843
 yz_to_x                           1866 11.9    4.565    6.025    4.565    6.025
 rs_pw_transfer_PW2RS_70            873 11.0    4.170    5.911    4.170    5.911
 mp2_gpw_compute_pot                757  7.0    0.409    0.585    5.414    5.444
 rs_grid_zero                      1171  7.4    3.231    4.435    3.231    4.435
 qs_scf_loop_do_ot                   58  5.0    0.000    0.002    3.737    3.743
 ot_scf_mini                         58  6.0    0.027    0.031    3.584    3.589
 ot_mini                             58  7.0    0.005    0.009    2.376    2.380
 rs_pw_transfer_RS2PW_70            234  8.9    1.426    2.223    1.426    2.223
 qs_ot_get_derivative               116  8.0    0.001    0.003    2.166    2.170
 cp_dbcsr_mult_TR_NR               1629  9.3    1.845    1.927    1.857    1.932
 -------------------------------------------------------------------------------

  **** **** ******  **  PROGRAM ENDED AT                 2013-08-27 13:27:10.391
 ***** ** ***  *** **   PROGRAM RAN ON                                      ws46
 **    ****   ******    PROGRAM RAN BY                                    skolev
 ***** **    ** ** **   PROGRAM PROCESS ID                                 34474
  **** **  *******  **  PROGRAM STOPPED IN    /scratch/skolev.5779.ws31.theochem


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