 DBCSR| Multiplication driver                                               BLAS
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 DBCSR| Randmat seed                                                    12341313
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Number of 3D layers                                               SINGLE
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use RMA algorithm                                                      F
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


  **** **** ******  **  PROGRAM STARTED AT               2019-08-10 12:43:41.832
 ***** ** ***  *** **   PROGRAM STARTED ON                                  c038
 **    ****   ******    PROGRAM STARTED BY                                 fengw
 ***** **    ** ** **   PROGRAM PROCESS ID                                 21094
  **** **  *******  **  PROGRAM STARTED IN /data/fengw/PC-LiTFSI/energy/BLYP/0.3
                                           7_CBM_VBM/KS/29000/test

 CP2K| version string:                                          CP2K version 4.1
 CP2K| source code revision number:                                    svn:17462
 CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack libderiv_max_am
 CP2K|            1=5 libint_max_am=6
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                          Tue May  2 22:33:05 CST 2017
 CP2K| Program compiled on                                                   mgt
 CP2K| Program compiled for                                Linux-x86-64-gfortran
 CP2K| Data directory path                             /share/soft/cp2k-4.1/data
 CP2K| Input file name                                                 input.inp
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                     /data/fengw/data/GTH_BASIS_SETS
 GLOBAL| Potential file name                     /data/fengw/data/GTH_POTENTIALS
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                              Solv_0.37-0.0
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                   ENERGY_FORCE
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                               MEDIUM
 GLOBAL| Total number of message passing processes                            28
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name :  Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal             65125420      65125420      65125420      65125420
 MEMORY| MemFree              44849788      44849788      44849788      44849788
 MEMORY| Buffers                144020        144020        144020        144020
 MEMORY| Cached               18013976      18013976      18013976      18013976
 MEMORY| Slab                   402832        402832        402832        402832
 MEMORY| SReclaimable           174504        174504        174504        174504
 MEMORY| MemLikelyFree        63182288      63182288      63182288      63182288


 *** Fundamental physical constants (SI units) ***

 *** Literature: B. J. Mohr and B. N. Taylor,
 ***             CODATA recommended values of the fundamental physical
 ***             constants: 2006, Web Version 5.1
 ***             http://physics.nist.gov/constants

 Speed of light in vacuum [m/s]                             2.99792458000000E+08
 Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
 Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
 Planck constant (h) [J*s]                                  6.62606896000000E-34
 Planck constant (h-bar) [J*s]                              1.05457162825177E-34
 Elementary charge [C]                                      1.60217648700000E-19
 Electron mass [kg]                                         9.10938215000000E-31
 Electron g factor [ ]                                     -2.00231930436220E+00
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 

 CELL_TOP| Volume [angstrom^3]:                                         4499.480
 CELL_TOP| Vector a [angstrom    16.509     0.000     0.000    |a| =      16.509
 CELL_TOP| Vector b [angstrom     0.000    16.509     0.000    |b| =      16.509
 CELL_TOP| Vector c [angstrom     0.000     0.000    16.509    |c| =      16.509
 CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000
 CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000
 CELL_TOP| Angle (a,b), gamma [degree]:                                   90.000
 CELL_TOP| Numerically orthorhombic:                                         YES
 
 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                             4499.480
 CELL| Vector a [angstrom]:      16.509     0.000     0.000    |a| =      16.509
 CELL| Vector b [angstrom]:       0.000    16.509     0.000    |b| =      16.509
 CELL| Vector c [angstrom]:       0.000     0.000    16.509    |c| =      16.509
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                         4499.480
 CELL_REF| Vector a [angstrom    16.509     0.000     0.000    |a| =      16.509
 CELL_REF| Vector b [angstrom     0.000    16.509     0.000    |b| =      16.509
 CELL_REF| Vector c [angstrom     0.000     0.000    16.509    |c| =      16.509
 CELL_REF| Angle (b,c), alpha [degree]:                                   90.000
 CELL_REF| Angle (a,c), beta  [degree]:                                   90.000
 CELL_REF| Angle (a,b), gamma [degree]:                                   90.000
 CELL_REF| Numerically orthorhombic:                                         YES

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000 - 2016)           **
 **                                                                           **
 *******************************************************************************

 DFT| Spin restricted Kohn-Sham (RKS) calculation                            RKS
 DFT| Multiplicity                                                             1
 DFT| Number of spin states                                                    1
 DFT| Charge                                                                   0
 DFT| Self-interaction correction (SIC)                                       NO
 DFT| Cutoffs: density                                              1.000000E-10
 DFT|          gradient                                             1.000000E-10
 DFT|          tau                                                  1.000000E-10
 DFT|          cutoff_smoothing_range                               0.000000E+00
 DFT| XC density smoothing                                                  NN50
 DFT| XC derivatives                                                 NN50_SMOOTH
 FUNCTIONAL| ROUTINE=NEW
 FUNCTIONAL| BECKE88:
 FUNCTIONAL| A. Becke, Phys. Rev. A 38, 3098 (1988) {LDA version}               
 FUNCTIONAL| LYP:
 FUNCTIONAL| C. Lee, W. Yang, R.G. Parr, Phys. Rev. B, 37, 785 (1988) {LDA versi
 FUNCTIONAL| on}                                                                
 vdW POTENTIAL|                                                   Pair Potential
 vdW POTENTIAL|          DFT-D3 (Version 3.1)
 vdW POTENTIAL|          Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
 vdW POTENTIAL|          Zero Damping
 vdW POTENTIAL|          Cutoff Radius [Bohr]:                             20.00
 vdW POTENTIAL|          s6 Scaling Factor:                               1.0000
 vdW POTENTIAL|          sr6 Scaling Factor:                              1.0940
 vdW POTENTIAL|          s8 Scaling Factor:                               1.6820
 vdW POTENTIAL|          Cutoff for CN calculation:                   0.1000E-05

 QS| Method:                                                                 GPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    4
 QS| Density cutoff [a.u.]:                                                250.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               250.0
 QS|                           2) grid level                                83.3
 QS|                           3) grid level                                27.8
 QS|                           4) grid level                                 9.3
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        30.0
 QS| Consistent realspace mapping and integration 
 QS| Interaction thresholds: eps_pgf_orb:                                1.0E-15
 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: C                                     Number of atoms:       4

     Orbital Basis Set                                                  DZVP-GTH

       Number of orbital shell sets:                                           2
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                4.336238       0.319274
                                                         1.288184      -0.025219
                                                         0.403777      -0.248447
                                                         0.118788      -0.057170

                          1       2    3s                4.336238       0.000000
                                                         1.288184       0.000000
                                                         0.403777       0.000000
                                                         0.118788       0.144208

                          1       3    3px               4.336238      -0.783226
                                                         1.288184      -0.542954
                                                         0.403777      -0.216197
                                                         0.118788      -0.040339
                          1       3    3py               4.336238      -0.783226
                                                         1.288184      -0.542954
                                                         0.403777      -0.216197
                                                         0.118788      -0.040339
                          1       3    3pz               4.336238      -0.783226
                                                         1.288184      -0.542954
                                                         0.403777      -0.216197
                                                         0.118788      -0.040339

                          1       4    4px               4.336238       0.000000
                                                         1.288184       0.000000
                                                         0.403777       0.000000
                                                         0.118788       0.099404
                          1       4    4py               4.336238       0.000000
                                                         1.288184       0.000000
                                                         0.403777       0.000000
                                                         0.118788       0.099404
                          1       4    4pz               4.336238       0.000000
                                                         1.288184       0.000000
                                                         0.403777       0.000000
                                                         0.118788       0.099404

                          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-BLYP-q4

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               4.374886
       Electronic configuration (s p d ...):                               2   2

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.338066   -9.136269    1.429260

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

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

                   0    0.302322    9.665512
                   1    0.286379

  2. Atomic kind: H                                     Number of atoms:       6

     Orbital Basis Set                                                  DZVP-GTH

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

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    1s                8.374435      -0.099425
                                                         1.805868      -0.148088
                                                         0.485253      -0.165568
                                                         0.165824      -0.102436

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

                          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-BLYP-q1

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

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

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.200000   -4.195961    0.730498

  3. Atomic kind: O                                     Number of atoms:       3

     Orbital Basis Set                                                  DZVP-GTH

       Number of orbital shell sets:                                           2
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                8.304386       0.526521
                                                         2.457948      -0.055011
                                                         0.759737      -0.404341
                                                         0.213639      -0.086026

                          1       2    3s                8.304386       0.000000
                                                         2.457948       0.000000
                                                         0.759737       0.000000
                                                         0.213639       0.223960

                          1       3    3px               8.304386      -2.000755
                                                         2.457948      -1.321076
                                                         0.759737      -0.480332
                                                         0.213639      -0.078647
                          1       3    3py               8.304386      -2.000755
                                                         2.457948      -1.321076
                                                         0.759737      -0.480332
                                                         0.213639      -0.078647
                          1       3    3pz               8.304386      -2.000755
                                                         2.457948      -1.321076
                                                         0.759737      -0.480332
                                                         0.213639      -0.078647

                          1       4    4px               8.304386       0.000000
                                                         2.457948       0.000000
                                                         0.759737       0.000000
                                                         0.213639       0.207033
                          1       4    4py               8.304386       0.000000
                                                         2.457948       0.000000
                                                         0.759737       0.000000
                                                         0.213639       0.207033
                          1       4    4pz               8.304386       0.000000
                                                         2.457948       0.000000
                                                         0.759737       0.000000
                                                         0.213639       0.207033

                          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-BLYP-q6

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               8.438331
       Electronic configuration (s p d ...):                               2   4

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.243420  -16.991892    2.566142

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

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

                   0    0.220831   18.388851
                   1    0.217201


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   3
                             - Atoms:                                         13
                             - Shell sets:                                    26
                             - Shells:                                        53
                             - Primitive Cartesian functions:                 65
                             - Cartesian basis functions:                    128
                             - Spherical basis functions:                    121

  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 C    6    8.502557   13.615841   13.959087      4.00      12.0107
       2     1 C    6    7.337961   15.436979   13.231602      4.00      12.0107
       3     1 C    6    7.898228   15.711577   14.610790      4.00      12.0107
       4     2 H    1    6.191067   15.347699   13.085878      1.00       1.0079
       5     3 O    8    7.966143   14.222136   12.790193      6.00      15.9994
       6     1 C    6    7.734765   16.557145   12.069222      4.00      12.0107
       7     2 H    1    7.130790   15.862453   15.339187      1.00       1.0079
       8     2 H    1    8.737614   16.468567   14.497932      1.00       1.0079
       9     3 O    8    8.496264   14.451055   14.990319      6.00      15.9994
      10     3 O    8    8.899322   12.523607   13.901094      6.00      15.9994
      11     2 H    1    7.514778   17.615787   12.389690      1.00       1.0079
      12     2 H    1    8.850553   16.479587   11.921136      1.00       1.0079
      13     2 H    1    7.059051   16.153899   11.247693      1.00       1.0079




 SCF PARAMETERS         Density guess:                                   RESTART
                        --------------------------------------------------------
                        max_scf:                                              50
                        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                                               10
                        No outer loop optimization
                        step_size                                       3.00E-02

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                    28 processors
 PW_GRID| Real space group dimensions                                    28    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    250.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -112     112                Points:         225
 PW_GRID|   Bounds   2           -112     112                Points:         225
 PW_GRID|   Bounds   3           -112     112                Points:         225
 PW_GRID| Volume element (a.u.^3)  0.2666E-02     Volume (a.u.^3)     30363.9949
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           406808.0      407025      406800
 PW_GRID|   G-Rays                                1808.0        1809        1808
 PW_GRID|   Real Space Points                   406808.0      455625      405000

 PW_GRID| Information for grid number                                          2
 PW_GRID| Grid distributed over                                    28 processors
 PW_GRID| Real space group dimensions                                    28    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     83.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -67      67                Points:         135
 PW_GRID|   Bounds   2            -67      67                Points:         135
 PW_GRID|   Bounds   3            -67      67                Points:         135
 PW_GRID| Volume element (a.u.^3)  0.1234E-01     Volume (a.u.^3)     30363.9949
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            87870.5       88020       87750
 PW_GRID|   G-Rays                                 650.9         652         650
 PW_GRID|   Real Space Points                    87870.5       91125       72900

 PW_GRID| Information for grid number                                          3
 PW_GRID| Grid distributed over                                    28 processors
 PW_GRID| Real space group dimensions                                    28    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     27.8
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -37      37                Points:          75
 PW_GRID|   Bounds   2            -37      37                Points:          75
 PW_GRID|   Bounds   3            -37      37                Points:          75
 PW_GRID| Volume element (a.u.^3)  0.7197E-01     Volume (a.u.^3)     30363.9949
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            15067.0       15150       14850
 PW_GRID|   G-Rays                                 200.9         202         198
 PW_GRID|   Real Space Points                    15067.0       16875       11250

 PW_GRID| Information for grid number                                          4
 PW_GRID| Grid distributed over                                    28 processors
 PW_GRID| Real space group dimensions                                    28    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      9.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -22      22                Points:          45
 PW_GRID|   Bounds   2            -22      22                Points:          45
 PW_GRID|   Bounds   3            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.3332         Volume (a.u.^3)     30363.9949
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             3254.5        3285        3195
 PW_GRID|   G-Rays                                  72.3          73          71
 PW_GRID|   Real Space Points                     3254.5        4050        2025

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1           -112     112                Points:         225
 RS_GRID|   Bounds   2           -112     112                Points:         225
 RS_GRID|   Bounds   3           -112     112                Points:         225
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         25
 RS_GRID| Real space distribution over                                  7 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         25
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 106.2         107         106
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  82.1          83          82

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -67      67                Points:         135
 RS_GRID|   Bounds   2            -67      67                Points:         135
 RS_GRID|   Bounds   3            -67      67                Points:         135
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         28
 RS_GRID| Real space distribution over                                  7 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         28
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  89.8          90          89
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  75.3          76          75

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -37      37                Points:          75
 RS_GRID|   Bounds   2            -37      37                Points:          75
 RS_GRID|   Bounds   3            -37      37                Points:          75
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE PARTICLES (ROWS)
              Process row      Number of particles         Number of matrix rows
                        0                        7                            -1
                        1                        6                            -1
                      Sum                       13                            -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                        1                            -1
                        6                        1                            -1
                        7                        1                            -1
                        8                        1                            -1
                        9                        1                            -1
                       10                        1                            -1
                       11                        1                            -1
                       12                        1                            -1
                       13                        0                            -1
                      Sum                       13                            -1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                261
              Total number of matrix elements:                             26357
              Average number of particle pairs:                               10
              Maximum number of particle pairs:                               25
              Average number of matrix element:                              942
              Maximum number of matrix elements:                            3393


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                     91
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                4
              Maximum number of blocks per CPU:                                5
              Average number of matrix elements per CPU:                     295
              Maximum number of matrix elements per CPU:                     647

 Number of electrons:                                                         40
 Number of occupied orbitals:                                                 20
 Number of molecular orbitals:                                                20

 Number of orbital functions:                                                121
 Number of independent orbital functions:                                    121

 Extrapolation method: initial_guess

 *** WARNING in qs_initial_guess.F:262 :: User requested to restart the    ***
 *** wavefunction from the file named: ./Solv_0.37-0.0-RESTART.wfn. This   ***
 *** file does not exist. Please check the existence of the file or change ***
 *** properly the value of the keyword WFN_RESTART_FILE_NAME. Calculation  ***
 *** continues using ATOMIC GUESS.                                         ***


 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: 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        0.327231                      -5.171846354414
                          2        0.243406                      -5.237407211855
                          3        0.585645E-03                  -5.283736081319
                          4        0.113344E-04                  -5.283736390449
                          5        0.562146E-05                  -5.283736390525
                          6        0.373780E-05                  -5.283736390538
                          7        0.387614E-07                  -5.283736390549

 Energy components [Hartree]           Total Energy ::           -5.283736390549
                                        Band Energy ::           -1.318690543615
                                     Kinetic Energy ::            3.419941553466
                                   Potential Energy ::           -8.703677944015
                                      Virial (-V/T) ::            2.544978564091
                                        Core Energy ::           -8.294092137394
                                          XC Energy ::           -1.376676470246
                                     Coulomb Energy ::            4.387032217090
                       Total Pseudopotential Energy ::          -11.748318778537
                       Local Pseudopotential Energy ::          -12.388386202901
                    Nonlocal Pseudopotential Energy ::            0.640067424364
                                        Confinement ::            0.342850876775

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

                       1     0          2.000      -0.483269          -13.150417
 
                       1     1          2.000      -0.176076           -4.791281
 

 Total Electron Density at R=0:                                         0.000246

 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        0.146049E-02                  -0.421767924009
                          2        0.155986E-03                  -0.421770124406
                          3        0.193312E-07                  -0.421770149791

 Energy components [Hartree]           Total Energy ::           -0.421770149791
                                        Band Energy ::           -0.187795475903
                                     Kinetic Energy ::            0.476713143506
                                   Potential Energy ::           -0.898483293297
                                      Virial (-V/T) ::            1.884746215910
                                        Core Energy ::           -0.480212605621
                                          XC Energy ::           -0.252068122890
                                     Coulomb Energy ::            0.310510578720
                       Total Pseudopotential Energy ::           -0.973576798689
                       Local Pseudopotential Energy ::           -0.973576798689
                    Nonlocal Pseudopotential Energy ::            0.000000000000
                                        Confinement ::            0.166510495623

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

                       1     0          1.000      -0.187795           -5.110175
 

 Total Electron Density at R=0:                                         0.223082

 Guess for atomic kind: O

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

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         1.69938                     -14.798518114414
                          2         2.16886                     -14.874253792865
                          3        0.907499E-01                 -15.651960249323
                          4        0.348940E-02                 -15.653277219447
                          5        0.142526E-02                 -15.653278829294
                          6        0.884102E-03                 -15.653279027439
                          7        0.268715E-04                 -15.653279151165
                          8        0.171415E-06                 -15.653279151285

 Energy components [Hartree]           Total Energy ::          -15.653279151285
                                        Band Energy ::           -2.985013233435
                                     Kinetic Energy ::           11.847839736451
                                   Potential Energy ::          -27.501118887736
                                      Virial (-V/T) ::            2.321192681492
                                        Core Energy ::          -26.146913442065
                                          XC Energy ::           -3.156740274181
                                     Coulomb Energy ::           13.650374564961
                       Total Pseudopotential Energy ::          -38.029576734215
                       Local Pseudopotential Energy ::          -39.318981387664
                    Nonlocal Pseudopotential Energy ::            1.289404653450
                                        Confinement ::            0.348235556985

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

                       1     0          2.000      -0.860035          -23.402743
 
                       1     1          4.000      -0.316236           -8.605214
 

 Total Electron Density at R=0:                                         0.000665
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           40                40.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

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

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

     1 OT DIIS     0.80E-01    0.6     0.12211697       -69.9227646320 -6.99E+01

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

     2 OT DIIS     0.80E-01    0.8     0.08397991       -71.5488849278 -1.63E+00

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

     3 OT DIIS     0.80E-01    0.8     0.06432705       -72.3568418033 -8.08E-01

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

     4 OT DIIS     0.80E-01    0.8     0.05737364       -73.1900458544 -8.33E-01

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

     5 OT DIIS     0.80E-01    0.8     0.03623630       -73.7413152872 -5.51E-01

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

     6 OT DIIS     0.80E-01    0.8     0.02687733       -73.9835995051 -2.42E-01

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

     7 OT DIIS     0.80E-01    0.8     0.01682164       -74.0451613466 -6.16E-02

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

     8 OT DIIS     0.80E-01    0.8     0.01172379       -74.1060462003 -6.09E-02

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

     9 OT DIIS     0.80E-01    0.9     0.00685204       -74.1347934213 -2.87E-02

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    10 OT DIIS     0.80E-01    0.8     0.00557939       -74.1452592701 -1.05E-02

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    11 OT DIIS     0.80E-01    0.8     0.00529907       -74.1545329360 -9.27E-03

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    12 OT DIIS     0.80E-01    0.8     0.00204013       -74.1583772496 -3.84E-03

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    13 OT DIIS     0.80E-01    0.8     0.00125361       -74.1604256086 -2.05E-03

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    14 OT DIIS     0.80E-01    0.8     0.00081727       -74.1611323749 -7.07E-04

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    15 OT DIIS     0.80E-01    0.8     0.00059499       -74.1614246428 -2.92E-04

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    16 OT DIIS     0.80E-01    0.8     0.00040833       -74.1616124349 -1.88E-04

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    17 OT DIIS     0.80E-01    0.8     0.00032383       -74.1616836330 -7.12E-05

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    18 OT DIIS     0.80E-01    0.8     0.00024259       -74.1617425930 -5.90E-05

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    19 OT DIIS     0.80E-01    0.8     0.00019028       -74.1617752692 -3.27E-05

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    20 OT DIIS     0.80E-01    0.8     0.00014769       -74.1617987237 -2.35E-05

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    21 OT DIIS     0.80E-01    0.8     0.00011570       -74.1618110663 -1.23E-05

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    22 OT DIIS     0.80E-01    0.8     0.00009372       -74.1618181547 -7.09E-06

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    23 OT DIIS     0.80E-01    0.8     0.00007276       -74.1618237906 -5.64E-06

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    24 OT DIIS     0.80E-01    0.8     0.00005773       -74.1618267716 -2.98E-06

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    25 OT DIIS     0.80E-01    0.8     0.00004629       -74.1618286021 -1.83E-06

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    26 OT DIIS     0.80E-01    0.8     0.00003663       -74.1618296881 -1.09E-06

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    27 OT DIIS     0.80E-01    0.8     0.00002919       -74.1618303402 -6.52E-07

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    28 OT DIIS     0.80E-01    0.8     0.00002316       -74.1618307348 -3.95E-07

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    29 OT DIIS     0.80E-01    0.8     0.00001912       -74.1618309323 -1.98E-07

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    30 OT DIIS     0.80E-01    0.8     0.00001585       -74.1618310522 -1.20E-07

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    31 OT DIIS     0.80E-01    0.8     0.00001283       -74.1618311407 -8.86E-08

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    32 OT DIIS     0.80E-01    0.8     0.00001054       -74.1618311976 -5.69E-08

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    33 OT DIIS     0.80E-01    0.8     0.00000864       -74.1618312407 -4.31E-08

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    34 OT DIIS     0.80E-01    0.8     0.00000720       -74.1618312662 -2.54E-08

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    35 OT DIIS     0.80E-01    0.8     0.00000603       -74.1618312851 -1.89E-08

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    36 OT DIIS     0.80E-01    0.8     0.00000510       -74.1618313004 -1.53E-08

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    37 OT DIIS     0.80E-01    0.8     0.00000446       -74.1618313105 -1.01E-08

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    38 OT DIIS     0.80E-01    0.8     0.00000385       -74.1618313187 -8.25E-09

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    39 OT DIIS     0.80E-01    0.8     0.00000332       -74.1618313255 -6.75E-09

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    40 OT DIIS     0.80E-01    0.8     0.00000288       -74.1618313308 -5.30E-09

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    41 OT DIIS     0.80E-01    0.8     0.00000245       -74.1618313356 -4.81E-09

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    42 OT DIIS     0.80E-01    0.8     0.00000212       -74.1618313387 -3.05E-09

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    43 OT DIIS     0.80E-01    0.8     0.00000178       -74.1618313411 -2.49E-09

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    44 OT DIIS     0.80E-01    0.8     0.00000148       -74.1618313429 -1.80E-09

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    45 OT DIIS     0.80E-01    0.8     0.00000124       -74.1618313441 -1.15E-09

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    46 OT DIIS     0.80E-01    0.9     0.00000101       -74.1618313448 -7.33E-10

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

    47 OT DIIS     0.80E-01    0.8     0.00000081       -74.1618313453 -4.29E-10

  *** SCF run converged in    47 steps ***


  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

  Overlap energy of the core charge distribution:               0.00000242417664
  Self energy of the core charge distribution:               -187.02580487381152
  Core Hamiltonian energy:                                     55.54257423380538
  Hartree energy:                                              76.76711718225495
  Exchange-correlation energy:                                -19.43594060717809
  Dispersion energy:                                           -0.00977970450525

  Total energy:                                               -74.16183134525791

  outer SCF iter =    1 RMS gradient =   0.81E-06 energy =        -74.1618313453
  outer SCF loop converged in   1 iterations or   47 steps


 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     C        1          3.984867                              0.015133
       2     C        1          4.077879                             -0.077879
       3     C        1          3.913577                              0.086423
       4     H        2          0.898355                              0.101645
       5     O        3          6.208620                             -0.208620
       6     C        1          4.255056                             -0.255056
       7     H        2          0.878166                              0.121834
       8     H        2          0.895576                              0.104424
       9     O        3          6.133234                             -0.133234
      10     O        3          6.093371                             -0.093371
      11     H        2          0.894525                              0.105475
      12     H        2          0.886697                              0.113303
      13     H        2          0.880075                              0.119925
 # Total charge                             40.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       C      1       4.000          3.350                         0.650
      2       C      1       4.000          3.767                         0.233
      3       C      1       4.000          3.835                         0.165
      4       H      2       1.000          0.952                         0.048
      5       O      3       6.000          6.476                        -0.476
      6       C      1       4.000          4.086                        -0.086
      7       H      2       1.000          0.909                         0.091
      8       H      2       1.000          0.929                         0.071
      9       O      3       6.000          6.428                        -0.428
     10       O      3       6.000          6.407                        -0.407
     11       H      2       1.000          0.961                         0.039
     12       H      2       1.000          0.952                         0.048
     13       H      2       1.000          0.948                         0.052

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

  Trace(PS):                                   40.0000000000
  Electronic density on regular grids:        -40.0000000000        0.0000000000
  Core density on regular grids:               40.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -74.161831345521179


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      C          -0.02543205     0.04647274    -0.04576210
      2      1      C          -0.02384518     0.04070368    -0.06382020
      3      1      C           0.02413716     0.00267013    -0.01594700
      4      2      H           0.02331229    -0.00303660     0.01752014
      5      3      O          -0.00330258    -0.00031879     0.01926047
      6      1      C          -0.01124607    -0.02554273     0.02814433
      7      2      H          -0.01321314     0.01947427     0.01821504
      8      2      H          -0.01528903    -0.00477150     0.01334457
      9      3      O           0.00705728     0.00564402     0.03059922
     10      3      O           0.03607999    -0.08625169     0.01012960
     11      2      H          -0.00531559    -0.01159595    -0.00486571
     12      2      H          -0.01370828    -0.00250871    -0.00716084
     13      2      H           0.02104090     0.01869862     0.00050029
 SUM OF ATOMIC FORCES           0.00027571    -0.00036251     0.00015781     0.00048201

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    5 x   20 x   20                   24000     100.0%      0.0%      0.0%
 flops   13 x   20 x   20                   72800     100.0%      0.0%      0.0%
 flops    5 x    5 x   20                 1050000     100.0%      0.0%      0.0%
 flops    5 x   13 x   20                 2730000     100.0%      0.0%      0.0%
 flops   13 x    5 x   20                 2730000     100.0%      0.0%      0.0%
 flops   54 x   20 x    5                 3110400     100.0%      0.0%      0.0%
 flops    5 x   20 x    5                 3636000     100.0%      0.0%      0.0%
 flops   67 x   20 x    5                 3859200     100.0%      0.0%      0.0%
 flops   20 x   20 x    5                 4512000     100.0%      0.0%      0.0%
 flops   20 x   20 x   20                 6672000     100.0%      0.0%      0.0%
 flops   54 x   20 x   13                 9434880     100.0%      0.0%      0.0%
 flops   13 x   13 x   20                 9464000     100.0%      0.0%      0.0%
 flops   54 x   20 x   20                10108800     100.0%      0.0%      0.0%
 flops    5 x   20 x   13                11029200     100.0%      0.0%      0.0%
 flops   13 x   20 x    5                11029200     100.0%      0.0%      0.0%
 flops   67 x   20 x   13                11706240     100.0%      0.0%      0.0%
 flops   67 x   20 x   20                12542400     100.0%      0.0%      0.0%
 flops   20 x   20 x   13                13686400     100.0%      0.0%      0.0%
 flops   13 x   20 x   13                33455240     100.0%      0.0%      0.0%
 flops total                       150.852760E+06     100.0%      0.0%      0.0%
 flops max/rank                     87.058120E+06     100.0%      0.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                              26209     100.0%      0.0%      0.0%
 number of processed stacks                 12233     100.0%      0.0%      0.0%
 average stack size                                     2.1       0.0       0.0
 marketing flops                   164.257696E+06
 -------------------------------------------------------------------------------
 # multiplications                           1040
 max memory usage/rank             311.861248E+06
 # max total images/rank                        7
 # MPI messages exchanged                 3028480
 # MPI messages filtered                        0
 MPI messages size (elements):
  total size                        60.974020E+06
  min size                           0.000000E+00
  max size                           1.340000E+03
  average size                      20.133539E+00
 MPI breakdown and total messages size (bytes):
             size <=      128             2859636                        0
       128 < size <=     8192              161434                416063336
      8192 < size <=    32768                7410                 71728800
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                   0                        0
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 Warning: using a non-square number of MPI ranks might lead to poor performance.
          used ranks: 28
          suggested : 25 49
 -------------------------------------------------------------------------------
 
 MEMORY| Estimated peak process memory [MiB]                                 298

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         110888          cutoff [a.u.]          250.00
 count for grid        2:          67832          cutoff [a.u.]           83.33
 count for grid        3:          38068          cutoff [a.u.]           27.78
 count for grid        4:           7104          cutoff [a.u.]            9.26
 total gridlevel count  :         223892

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

 ROUTINE             CALLS  TOT TIME [s]  AVE VOLUME [Bytes]  PERFORMANCE [MB/s]
 MP_Group                5         0.000
 MP_Bcast             2370         0.009             120247.            30442.16
 MP_Allreduce         8751         1.290                181.                1.23
 MP_Sync                51         0.003
 MP_Alltoall          4123         1.548            1382531.             3682.81
 MP_SendRecv           876         0.907             355083.              342.97
 MP_ISendRecv         5184         0.013              83700.            34235.90
 MP_Wait            145452         2.740
 MP_comm_split          47         0.001
 MP_ISend           230604         0.097              10294.            24486.66
 MP_IRecv           227748         0.046              10386.            51680.72
 MP_Recv                27         0.000               1936.             2128.59
 MP_Memory          153498         0.028
 -------------------------------------------------------------------------------


 -------------------------------------------------------------------------------
 -                                                                             -
 -                           R E F E R E N C E S                               -
 -                                                                             -
 -------------------------------------------------------------------------------
 
 CP2K version 4.1, the CP2K developers group (2016).
 CP2K is freely available from https://www.cp2k.org/ .

 Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. 
 Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). 
 GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory.
 http://dx.doi.org/10.1002/9781118670712.ch8


 Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. 
 PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). 
 Sparse matrix multiplication: The distributed block-compressed sparse
 row library.
 http://dx.doi.org/10.1016/j.parco.2014.03.012


 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. 
 WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). 
 CP2K: atomistic simulations of condensed matter systems.
 http://dx.doi.org/10.1002/wcms.1159


 Grimme, S; Ehrlich, S; Goerigk, L. 
 JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). 
 Effect of the damping function in dispersion corrected density functional theory.
 http://dx.doi.org/10.1002/jcc.21759


 Grimme, S; Antony, J; Ehrlich, S; Krieg, H. 
 JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). 
 A consistent and accurate ab initio parametrization of density
 functional dispersion correction (DFT-D) for the 94 elements H-Pu.
 http://dx.doi.org/10.1063/1.3382344


 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


 BECKE, AD. PHYSICAL REVIEW A, 38 (6), 3098-3100 (1988). 
 DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT
 ASYMPTOTIC-BEHAVIOR.
 http://dx.doi.org/10.1103/PhysRevA.38.3098


 LEE, CT; YANG, WT; PARR, RG. 
 PHYSICAL REVIEW B, 37 (2), 785-789 (1988). 
 DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A
 FUNCTIONAL OF THE ELECTRON-DENSITY.
 http://dx.doi.org/10.1103/PhysRevB.37.785


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.019    0.025   39.922   39.924
 qs_forces                            1  2.0    0.000    0.000   39.637   39.637
 qs_energies                          1  3.0    0.000    0.000   38.957   38.957
 scf_env_do_scf                       1  4.0    0.000    0.000   38.327   38.327
 scf_env_do_scf_inner_loop           47  5.0    0.001    0.005   37.802   37.802
 rebuild_ks_matrix                   48  6.9    0.000    0.000   23.473   23.482
 qs_ks_build_kohn_sham_matrix        48  7.9    0.007    0.019   23.473   23.482
 qs_ks_update_qs_env                 48  6.0    0.001    0.001   22.800   22.809
 pw_transfer                        577 10.1    0.036    0.046   14.984   16.075
 fft_wrap_pw1pw2                    481 11.2    0.004    0.005   14.528   15.602
 fft_wrap_pw1pw2_250                193 11.7    1.131    1.163   13.168   14.450
 qs_rho_update_rho                   48  6.0    0.000    0.000   13.711   13.711
 calculate_rho_elec                  48  7.0    0.274    1.101   13.711   13.711
 fft3d_ps                           481 13.2    7.329    8.819   11.213   12.356
 density_rs2pw                       48  8.0    0.002    0.003   11.575   12.218
 sum_up_and_integrate                48  8.9    0.228    0.259   10.386   10.429
 integrate_v_rspace                  48  9.9    0.141    0.758   10.158   10.205
 rs_pw_transfer                     388 10.4    0.004    0.005    9.600    9.797
 potential_pw2rs                     48 10.9    0.021    0.022    9.421    9.433
 qs_vxc_create                       48  8.9    0.001    0.002    7.730    7.831
 xc_vxc_pw_create                    48  9.9    0.492    0.555    7.729    7.829
 pw_nn_compose_r                    384 11.4    4.267    4.305    5.466    5.844
 xc_rho_set_and_dset_create          48 10.9    0.570    0.626    4.004    4.710
 rs_pw_transfer_PW2RS_250            50 12.8    1.750    1.811    3.392    3.494
 mp_waitany                        6464 12.4    2.891    3.200    2.891    3.200
 rs_pw_transfer_RS2PW_250            50  9.9    1.491    1.642    2.775    2.984
 mp_alltoall_z22v                   481 15.2    2.139    2.779    2.139    2.779
 rs_grid_zero                       292 10.0    2.509    2.571    2.509    2.571
 dbcsr_multiply_generic            1040 11.1    0.024    0.026    1.794    2.384
 x_to_yz                            240 14.8    1.019    1.087    2.154    2.252
 yz_to_x                            241 13.6    0.717    0.847    1.720    1.981
 qs_scf_new_mos                      47  6.0    0.000    0.000    1.844    1.846
 qs_scf_loop_do_ot                   47  7.0    0.000    0.000    1.844    1.846
 ot_scf_mini                         47  8.0    0.001    0.001    1.759    1.761
 rs_pw_transfer_PW2RS_90             48 12.9    0.579    0.614    1.488    1.608
 mp_sendrecv_dm2                    768 12.4    1.200    1.590    1.200    1.590
 fft_wrap_pw1pw2_90                  96 12.5    0.080    0.101    1.141    1.498
 pw_poisson_solve                    48  8.9    0.890    0.904    1.376    1.377
 mp_sum_d                          2457 10.1    0.852    1.334    0.852    1.334
 make_m2s                          2080 12.1    0.026    0.026    0.646    1.215
 pw_scatter_p                       240 13.8    1.113    1.188    1.113    1.188
 ot_mini                             47  9.0    0.000    0.000    1.171    1.173
 rs_pw_transfer_RS2PW_90             48 10.0    0.663    0.697    1.130    1.154
 xc_functional_eval                  96 11.9    0.001    0.001    0.540    1.082
 qs_ot_get_derivative                47 10.0    0.001    0.001    1.057    1.059
 make_images                       2080 13.1    0.130    0.140    0.455    1.027
 pw_gather_p                        241 12.6    0.970    1.016    0.970    1.016
 multiply_cannon                   1040 12.1    0.137    0.145    0.885    0.972
 mp_waitall_1                    138988 14.3    0.603    0.825    0.603    0.825
 qs_ot_get_derivative_diag           46 11.0    0.002    0.002    0.807    0.808
 -------------------------------------------------------------------------------

 The number of warnings for this run is : 1
 
 -------------------------------------------------------------------------------
  **** **** ******  **  PROGRAM ENDED AT                 2019-08-10 12:44:21.899
 ***** ** ***  *** **   PROGRAM RAN ON                                      c038
 **    ****   ******    PROGRAM RAN BY                                     fengw
 ***** **    ** ** **   PROGRAM PROCESS ID                                 21094
  **** **  *******  **  PROGRAM STOPPED IN /data/fengw/PC-LiTFSI/energy/BLYP/0.3
                                           7_CBM_VBM/KS/29000/test
