
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  23.6.1b1
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User:   aes38@compute-30
Date:   Mon Jul 17 11:52:08 2023
Arch:   x86_64
Pid:    2990054
CWD:    /users/home/aes38/Rydberg/new/water/pbe/fd
Python: 3.9.6
gpaw:   /users/home/aes38/fd-gmf/gpaw (f024f0dc2f)
_gpaw:  /users/home/aes38/fd-gmf/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (fd7e331516)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 8
OpenMP: False
OMP_NUM_THREADS: 1

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
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 |            |                 O                              |  
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 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1508

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 11:52:23   -14.506309  -7.67c      c   +0.0000
iter:   2 11:52:34   -14.506309  -8.31c      c   -0.0000
iter:   3 11:52:47   -14.506309c -9.84c      c   +0.0000

Occupied states converged after 3 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  11:52:50   -1.875199     5.8e-01
iter:   2  11:52:55   -1.875360     1.2e-01
iter:   3  11:53:00   -1.875399     5.4e-03
iter:   4  11:53:05   -1.875398     2.5e-02
iter:   5  11:53:11   -1.875388     7.9e-02
iter:   6  11:53:16   -1.875394     7.3e-02
iter:   7  11:53:20   -1.875284     3.4e-01
iter:   8  11:53:25   -1.875403     1.6e-02
iter:   9  11:53:30   -1.875408     3.0e-03
iter:  10  11:53:35   -1.875381     3.6e-02
iter:  11  11:53:40   -1.875349     7.7e-02
iter:  12  11:53:46   -1.875188     4.7e-01
iter:  13  11:53:50   -1.875366     1.2e-03
iter:  14  11:53:56   -1.875375     2.9e-02
iter:  15  11:54:01   -1.875389     4.6e-02
iter:  16  11:54:06   -1.875379     1.1e-01
iter:  17  11:54:11   -1.875420     1.4e-03
iter:  18  11:54:17   -1.875421     1.4e-03
iter:  19  11:54:22   -1.875407     4.9e-02
iter:  20  11:54:28   -1.875396     7.6e-02
iter:  21  11:54:32   -1.875421     3.1e-03
iter:  22  11:54:37   -1.875418     7.2e-03
iter:  23  11:54:43   -1.875409     2.2e-02
iter:  24  11:54:48   -1.875347     1.8e-01
iter:  25  11:54:51   -1.875406     5.0e-03
iter:  26  11:54:52   -1.875410     1.7e-04

LUMO converged after 26 iterations

Converged after 3 iterations.

Dipole moment: (-0.000000, -0.000000, -0.373302) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000,  0.000000)
   1 H  ( 0.000000,  0.000000, -0.000000)
   2 H  ( 0.000000,  0.000000, -0.000000)

Energy contributions relative to reference atoms: (reference = -2065.832626)

Kinetic:        +17.031001
Potential:      -18.972498
External:        +0.000000
XC:             -12.915564
Entropy (-ST):   +0.000000
Local:           +0.350752
SIC:             +0.000000
--------------------------
Free energy:    -14.506309
Extrapolated:   -14.506309

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.38407    1.00000    -25.38407    1.00000
    1    -13.21091    1.00000    -13.21091    1.00000
    2     -9.34350    1.00000     -9.34350    1.00000
    3     -7.26070    1.00000     -7.26070    1.00000
    4     -0.93770    0.00000     -0.93771    0.00000
    5      0.26621    0.00000      0.26621    0.00000
    6      0.40575    0.00000      0.40578    0.00000
    7      0.42298    0.00000      0.42296    0.00000
    8      0.45438    0.00000      0.45442    0.00000
    9      0.73082    0.00000      0.73089    0.00000
   10      0.74437    0.00000      0.74432    0.00000
   11      0.77964    0.00000      0.77967    0.00000
   12      0.86028    0.00000      0.86031    0.00000
   13      0.87219    0.00000      0.87256    0.00000

Fermi level: -4.09920

Gap: 6.323 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=4, [0.00, 0.00, 0.00])
Writing to ground2.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.312     0.312   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.595     0.008   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.137     0.137   0.1% |
 Hartree integrate/restrict:                 0.219     0.219   0.1% |
 Poisson:                                    0.858     0.036   0.0% |
  Communicate from 1D:                       0.158     0.158   0.1% |
  Communicate from 2D:                       0.092     0.092   0.1% |
  Communicate to 1D:                         0.141     0.141   0.1% |
  Communicate to 2D:                         0.168     0.168   0.1% |
  FFT 1D:                                    0.075     0.075   0.0% |
  FFT 2D:                                    0.189     0.189   0.1% |
 XC 3D grid:                                 3.350     3.350   1.9% ||
 vbar:                                       0.022     0.022   0.0% |
Redistribute:                                0.015     0.015   0.0% |
SCF-cycle:                                 162.617     0.482   0.3% |
 Apply hamiltonian:                          0.853     0.853   0.5% |
 Density:                                    0.160     0.000   0.0% |
  Atomic density matrices:                   0.003     0.003   0.0% |
  Mix:                                       0.134     0.134   0.1% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.023     0.022   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 158.468     6.865   3.9% |-|
  Apply hamiltonian:                         2.801     2.801   1.6% ||
  Density:                                   0.819     0.000   0.0% |
   Atomic density matrices:                  0.050     0.050   0.0% |
   Mix:                                      0.643     0.643   0.4% |
   Multipole moments:                        0.033     0.033   0.0% |
   Pseudo density:                           0.094     0.094   0.1% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                    107.203   107.203  60.4% |-----------------------|
  Hamiltonian:                              14.065     0.008   0.0% |
   Atomic:                                   0.001     0.001   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.001     0.001   0.0% |
   Communicate:                              0.266     0.266   0.1% |
   Hartree integrate/restrict:               0.571     0.571   0.3% |
   New Kinetic Energy:                       0.834     0.834   0.5% |
   Poisson:                                  2.632     0.109   0.1% |
    Communicate from 1D:                     0.415     0.415   0.2% |
    Communicate from 2D:                     0.486     0.486   0.3% |
    Communicate to 1D:                       0.379     0.379   0.2% |
    Communicate to 2D:                       0.382     0.382   0.2% |
    FFT 1D:                                  0.223     0.223   0.1% |
    FFT 2D:                                  0.640     0.640   0.4% |
   XC 3D grid:                               9.719     9.719   5.5% |-|
   vbar:                                     0.033     0.033   0.0% |
  LUMO gradient:                            22.299     6.216   3.5% ||
   Apply hamiltonian:                       16.083    16.083   9.1% |---|
  Orthonormalize:                            4.415     0.009   0.0% |
   Orthonormalize:                           0.173     0.000   0.0% |
    calc_s_matrix:                           0.033     0.033   0.0% |
    inverse-cholesky:                        0.077     0.077   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.061     0.061   0.0% |
   calc_s_matrix:                            0.795     0.795   0.4% |
   inverse-cholesky:                         1.833     1.833   1.0% |
   projections:                              0.019     0.019   0.0% |
   rotate_psi_s:                             1.587     1.587   0.9% |
 Hamiltonian:                                2.653     0.005   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.064     0.064   0.0% |
  Hartree integrate/restrict:                0.104     0.104   0.1% |
  New Kinetic Energy:                        0.094     0.094   0.1% |
  Poisson:                                   0.551     0.025   0.0% |
   Communicate from 1D:                      0.064     0.064   0.0% |
   Communicate from 2D:                      0.070     0.070   0.0% |
   Communicate to 1D:                        0.068     0.068   0.0% |
   Communicate to 2D:                        0.071     0.071   0.0% |
   FFT 1D:                                   0.075     0.075   0.0% |
   FFT 2D:                                   0.178     0.178   0.1% |
  XC 3D grid:                                1.816     1.816   1.0% |
  vbar:                                      0.017     0.017   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       9.868     9.868   5.6% |-|
-------------------------------------------------------------------
Total:                                               177.406 100.0%

Memory usage: 1.59 GiB
Date: Mon Jul 17 11:54:58 2023
