
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  23.6.1b1
 |___|_|             

User:   aes38@compute-37
Date:   Fri Jul 14 14:32:01 2023
Arch:   x86_64
Pid:    243274
CWD:    /users/home/aes38/Rydberg/new/water/pbe/fd
Python: 3.9.6
gpaw:   /users/home/aes38/fd-gmf/gpaw (c12862fe6a)
_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 14:32:10   -14.506309  -7.25       c   +0.0000
iter:   2 14:32:16   -14.506309  -7.90c      c   -0.0000
iter:   3 14:32:24   -14.506309c -10.38c      c   -0.0000

Occupied states converged after 3 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  14:32:27   -1.852917     2.4e-03
iter:   2  14:32:31   -1.852923     5.8e-04
iter:   3  14:32:35   -1.852898     1.2e-01
iter:   4  14:32:39   -1.852887     1.6e-01
iter:   5  14:32:44   -1.852938     8.8e-03
iter:   6  14:32:48   -1.852942     6.9e-04
iter:   7  14:32:53   -1.852933     2.3e-02
iter:   8  14:32:57   -1.852920     4.5e-02
iter:   9  14:33:01   -1.852883     7.4e-02
iter:  10  14:33:06   -1.852902     2.5e-03
iter:  11  14:33:10   -1.852903     5.9e-03
iter:  12  14:33:14   -1.852865     6.3e-02
iter:  13  14:33:19   -1.852702     3.6e-01
iter:  14  14:33:23   -1.852803     4.1e-02
iter:  15  14:33:27   -1.852781     2.5e-02
iter:  16  14:33:32   -1.852733     4.0e-02
iter:  17  14:33:36   -1.852559     1.8e-01
iter:  18  14:33:40   -1.852393     3.0e-01
iter:  19  14:33:45   -1.852522     2.7e-02
iter:  20  14:33:50   -1.852535     2.3e-02
iter:  21  14:33:54   -1.852506     2.3e-02
iter:  22  14:33:58   -1.852329     3.5e-01
iter:  23  14:34:02   -1.852455     1.1e-02
iter:  24  14:34:07   -1.852453     4.5e-04

LUMO converged after 24 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:        +17.031007
Potential:      -18.972504
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     -0.93771    0.00000     -0.93771    0.00000
    5      0.26622    0.00000      0.26624    0.00000
    6      0.40595    0.00000      0.40585    0.00000
    7      0.42302    0.00000      0.42304    0.00000
    8      0.45444    0.00000      0.45475    0.00000
    9      0.73096    0.00000      0.73125    0.00000
   10      0.74453    0.00000      0.74463    0.00000
   11      0.77992    0.00000      0.77998    0.00000
   12      0.86036    0.00000      0.86073    0.00000
   13      0.87182    0.00000      0.87261    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:     0.150     0.150   0.1% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.489     0.011   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:                                0.059     0.059   0.0% |
 Hartree integrate/restrict:                 0.107     0.107   0.1% |
 Poisson:                                    0.565     0.026   0.0% |
  Communicate from 1D:                       0.076     0.076   0.1% |
  Communicate from 2D:                       0.077     0.077   0.1% |
  Communicate to 1D:                         0.068     0.068   0.0% |
  Communicate to 2D:                         0.091     0.091   0.1% |
  FFT 1D:                                    0.077     0.077   0.1% |
  FFT 2D:                                    0.150     0.150   0.1% |
 XC 3D grid:                                 1.730     1.730   1.2% |
 vbar:                                       0.017     0.017   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 128.121     0.829   0.6% |
 Apply hamiltonian:                          1.571     1.571   1.1% |
 Density:                                    0.207     0.000   0.0% |
  Atomic density matrices:                   0.003     0.003   0.0% |
  Mix:                                       0.154     0.154   0.1% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.050     0.050   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 122.598     9.948   7.0% |--|
  Apply hamiltonian:                         1.643     1.643   1.2% |
  Density:                                   0.440     0.000   0.0% |
   Atomic density matrices:                  0.010     0.010   0.0% |
   Mix:                                      0.330     0.330   0.2% |
   Multipole moments:                        0.000     0.000   0.0% |
   Pseudo density:                           0.099     0.099   0.1% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                     78.416    78.416  55.0% |---------------------|
  Hamiltonian:                               7.945     0.010   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:                              0.193     0.193   0.1% |
   Hartree integrate/restrict:               0.293     0.293   0.2% |
   New Kinetic Energy:                       0.467     0.467   0.3% |
   Poisson:                                  1.539     0.067   0.0% |
    Communicate from 1D:                     0.229     0.229   0.2% |
    Communicate from 2D:                     0.213     0.213   0.1% |
    Communicate to 1D:                       0.206     0.206   0.1% |
    Communicate to 2D:                       0.218     0.218   0.2% |
    FFT 1D:                                  0.170     0.170   0.1% |
    FFT 2D:                                  0.436     0.436   0.3% |
   XC 3D grid:                               5.400     5.400   3.8% |-|
   vbar:                                     0.039     0.039   0.0% |
  LUMO gradient:                            19.196     9.251   6.5% |--|
   Apply hamiltonian:                        9.945     9.945   7.0% |--|
  Orthonormalize:                            5.011     0.010   0.0% |
   Orthonormalize:                           0.169     0.000   0.0% |
    calc_s_matrix:                           0.046     0.046   0.0% |
    inverse-cholesky:                        0.007     0.007   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.115     0.115   0.1% |
   calc_s_matrix:                            1.253     1.253   0.9% |
   inverse-cholesky:                         0.288     0.288   0.2% |
   projections:                              0.022     0.022   0.0% |
   rotate_psi_s:                             3.268     3.268   2.3% ||
 Hamiltonian:                                2.914     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:                               0.062     0.062   0.0% |
  Hartree integrate/restrict:                0.103     0.103   0.1% |
  New Kinetic Energy:                        0.150     0.150   0.1% |
  Poisson:                                   0.595     0.022   0.0% |
   Communicate from 1D:                      0.095     0.095   0.1% |
   Communicate from 2D:                      0.096     0.096   0.1% |
   Communicate to 1D:                        0.064     0.064   0.0% |
   Communicate to 2D:                        0.108     0.108   0.1% |
   FFT 1D:                                   0.075     0.075   0.1% |
   FFT 2D:                                   0.134     0.134   0.1% |
  XC 3D grid:                                1.982     1.982   1.4% ||
  vbar:                                      0.018     0.018   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      11.938    11.938   8.4% |--|
-------------------------------------------------------------------
Total:                                               142.699 100.0%

Memory usage: 2.85 GiB
Date: Fri Jul 14 14:34:16 2023
