
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  23.6.1b1
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User:   aes38@compute-63
Date:   Mon Jul 17 11:52:07 2023
Arch:   x86_64
Pid:    2091346
CWD:    /users/home/aes38/Rydberg/new/ammonia/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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 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 11:52:23   -19.606842  -6.86       c   +0.0000
iter:   2 11:52:34   -19.606842  -7.50c      c   +0.0000
iter:   3 11:52:47   -19.606842c -10.30c      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   -1.488609     1.3e-02
iter:   2  11:52:55   -1.488614     2.7e-03
iter:   3  11:53:00   -1.488613     1.1e-02
iter:   4  11:53:05   -1.488611     1.9e-02
iter:   5  11:53:06   -1.488585     8.7e-02
iter:   6  11:53:08   -1.488608     8.4e-03
iter:   7  11:53:10   -1.488608     2.9e-03
iter:   8  11:53:12   -1.488534     2.2e-01
iter:   9  11:53:13   -1.488596     3.5e-02
iter:  10  11:53:15   -1.488608     4.9e-03
iter:  11  11:53:17   -1.488609     9.6e-03
iter:  12  11:53:19   -1.488541     2.2e-01
iter:  13  11:53:20   -1.488611     9.9e-03
iter:  14  11:53:22   -1.488615     1.4e-03
iter:  15  11:53:24   -1.488614     7.4e-03
iter:  16  11:53:26   -1.488608     2.8e-02
iter:  17  11:53:27   -1.488593     5.3e-02
iter:  18  11:53:29   -1.488614     7.5e-04
iter:  19  11:53:31   -1.488614     3.5e-03
iter:  20  11:53:33   -1.488610     1.9e-02
iter:  21  11:53:34   -1.488518     2.9e-01
iter:  22  11:53:36   -1.488610     1.2e-02
iter:  23  11:53:38   -1.488614     4.5e-03
iter:  24  11:53:40   -1.488604     3.6e-02
iter:  25  11:53:41   -1.488609     2.3e-02
iter:  26  11:53:43   -1.488371     7.2e-01
iter:  27  11:53:45   -1.488610     1.1e-02
iter:  28  11:53:47   -1.488615     2.5e-03
iter:  29  11:53:48   -1.488601     4.6e-02
iter:  30  11:53:50   -1.488603     3.9e-02
iter:  31  11:53:52   -1.488519     2.8e-01
iter:  32  11:53:54   -1.488614     1.6e-03
iter:  33  11:53:55   -1.488616     3.5e-04

LUMO converged after 33 iterations

Converged after 3 iterations.

Dipole moment: (0.000000, -0.000016, -0.307193) |e|*Ang

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

Energy contributions relative to reference atoms: (reference = -1519.191991)

Kinetic:        +20.442058
Potential:      -23.052603
External:        +0.000000
XC:             -17.246046
Entropy (-ST):   +0.000000
Local:           +0.249749
SIC:             +0.000000
--------------------------
Free energy:    -19.606842
Extrapolated:   -19.606842

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -21.21716    1.00000    -21.21716    1.00000
    1    -11.31447    1.00000    -11.31447    1.00000
    2    -11.31429    1.00000    -11.31429    1.00000
    3     -6.18181    1.00000     -6.18181    1.00000
    4     -0.74431    0.00000     -0.74431    0.00000
    5      0.28884    0.00000      0.28882    0.00000
    6      0.29063    0.00000      0.29063    0.00000
    7      0.38916    0.00000      0.38911    0.00000
    8      0.47921    0.00000      0.47921    0.00000
    9      0.68274    0.00000      0.68279    0.00000
   10      0.71954    0.00000      0.71964    0.00000
   11      0.72330    0.00000      0.72325    0.00000
   12      0.82511    0.00000      0.82521    0.00000
   13      0.87297    0.00000      0.87450    0.00000

Fermi level: -3.46306

Gap: 5.437 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:     0.297     0.297   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.582     0.008   0.0% |
 Atomic:                                     0.052     0.052   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.020     0.020   0.0% |
 Communicate:                                0.054     0.054   0.0% |
 Hartree integrate/restrict:                 0.246     0.246   0.2% |
 Poisson:                                    0.954     0.033   0.0% |
  Communicate from 1D:                       0.220     0.220   0.2% |
  Communicate from 2D:                       0.090     0.090   0.1% |
  Communicate to 1D:                         0.122     0.122   0.1% |
  Communicate to 2D:                         0.132     0.132   0.1% |
  FFT 1D:                                    0.148     0.148   0.1% |
  FFT 2D:                                    0.209     0.209   0.2% |
 XC 3D grid:                                 3.220     3.220   2.6% ||
 vbar:                                       0.029     0.029   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                                 107.277     0.427   0.3% |
 Apply hamiltonian:                          0.799     0.799   0.7% |
 Density:                                    0.116     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.089     0.089   0.1% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.026     0.026   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 102.828     6.343   5.2% |-|
  Apply hamiltonian:                         2.956     2.956   2.4% ||
  Density:                                   0.891     0.000   0.0% |
   Atomic density matrices:                  0.055     0.055   0.0% |
   Mix:                                      0.727     0.727   0.6% |
   Multipole moments:                        0.029     0.029   0.0% |
   Pseudo density:                           0.080     0.079   0.1% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                     59.025    59.025  48.2% |------------------|
  Hamiltonian:                              14.630     0.024   0.0% |
   Atomic:                                   0.158     0.158   0.1% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.015     0.015   0.0% |
   Communicate:                              0.163     0.163   0.1% |
   Hartree integrate/restrict:               0.605     0.605   0.5% |
   New Kinetic Energy:                       0.970     0.970   0.8% |
   Poisson:                                  2.615     0.112   0.1% |
    Communicate from 1D:                     0.472     0.472   0.4% |
    Communicate from 2D:                     0.427     0.427   0.3% |
    Communicate to 1D:                       0.330     0.330   0.3% |
    Communicate to 2D:                       0.457     0.457   0.4% |
    FFT 1D:                                  0.252     0.252   0.2% |
    FFT 2D:                                  0.564     0.564   0.5% |
   XC 3D grid:                              10.046    10.046   8.2% |--|
   vbar:                                     0.035     0.035   0.0% |
  LUMO gradient:                            15.322     5.326   4.3% |-|
   Apply hamiltonian:                        9.997     9.997   8.2% |--|
  Orthonormalize:                            3.660     0.011   0.0% |
   Orthonormalize:                           0.151     0.000   0.0% |
    calc_s_matrix:                           0.022     0.022   0.0% |
    inverse-cholesky:                        0.043     0.043   0.0% |
    projections:                             0.044     0.044   0.0% |
    rotate_psi_s:                            0.041     0.041   0.0% |
   calc_s_matrix:                            1.057     1.057   0.9% |
   inverse-cholesky:                         0.228     0.228   0.2% |
   projections:                              0.341     0.341   0.3% |
   rotate_psi_s:                             1.871     1.871   1.5% ||
 Hamiltonian:                                3.107     0.004   0.0% |
  Atomic:                                    0.036     0.036   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.006     0.006   0.0% |
  Communicate:                               0.034     0.034   0.0% |
  Hartree integrate/restrict:                0.120     0.120   0.1% |
  New Kinetic Energy:                        0.104     0.104   0.1% |
  Poisson:                                   0.604     0.024   0.0% |
   Communicate from 1D:                      0.077     0.077   0.1% |
   Communicate from 2D:                      0.068     0.068   0.1% |
   Communicate to 1D:                        0.080     0.080   0.1% |
   Communicate to 2D:                        0.086     0.086   0.1% |
   FFT 1D:                                   0.098     0.098   0.1% |
   FFT 2D:                                   0.171     0.171   0.1% |
  XC 3D grid:                                2.186     2.186   1.8% ||
  vbar:                                      0.013     0.013   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      10.381    10.381   8.5% |--|
-------------------------------------------------------------------
Total:                                               122.541 100.0%

Memory usage: 1.72 GiB
Date: Mon Jul 17 11:54:01 2023
