
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  23.6.1b1
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User:   aes38@compute-37
Date:   Fri Jul 14 14:32:02 2023
Arch:   x86_64
Pid:    243278
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/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                              |  
 |            |                 C                              |  
 |            |                  H                             |  
 |            |                H                               |  
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 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.948993   11.799255    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.948993   10.587255    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.897986   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    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.897986    0.000000   144     0.1521
  3. axis:    no     0.000000    0.000000   21.799255   144     0.1514

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 14:32:11   -22.479653  -8.06c      c   -0.0000
iter:   2 14:32:19   -22.479653  -8.72c      c   +0.0000
iter:   3 14:32:30   -22.479653c -9.42c      c   +0.0000

Occupied states converged after 3 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  14:32:32   -5.458208     1.1e-01
iter:   2  14:32:36   -5.458237     2.2e-02
iter:   3  14:32:41   -5.458244     3.2e-03
iter:   4  14:32:46   -5.458233     3.8e-02
iter:   5  14:32:51   -5.458212     1.0e-01
iter:   6  14:32:55   -5.458200     1.2e-01
iter:   7  14:33:00   -5.458198     9.0e-02
iter:   8  14:33:04   -5.458230     1.6e-03
iter:   9  14:33:09   -5.458230     1.1e-03
iter:  10  14:33:14   -5.458227     9.0e-04
iter:  11  14:33:19   -5.458226     2.5e-03
iter:  12  14:33:23   -5.458035     5.7e-01
iter:  13  14:33:28   -5.458228     6.0e-03
iter:  14  14:33:32   -5.458228     1.2e-02
iter:  15  14:33:37   -5.458218     4.3e-02
iter:  16  14:33:42   -5.458224     2.5e-02
iter:  17  14:33:47   -5.458171     1.7e-01
iter:  18  14:33:51   -5.458224     5.0e-03
iter:  19  14:33:56   -5.458216     2.3e-02
iter:  20  14:34:01   -5.458202     5.0e-02
iter:  21  14:34:05   -5.458139     2.2e-01
iter:  22  14:34:10   -5.458201     2.6e-02
iter:  23  14:34:14   -5.458209     4.5e-03
iter:  24  14:34:17   -5.458195     4.6e-02
iter:  25  14:34:20   -5.457921     8.4e-01
iter:  26  14:34:23   -5.458184     5.4e-02
iter:  27  14:34:25   -5.458197     9.3e-03
iter:  28  14:34:28   -5.458189     2.6e-02
iter:  29  14:34:31   -5.458187     3.2e-02
iter:  30  14:34:34   -5.457600     1.8e+00
iter:  31  14:34:37   -5.458190     1.6e-02
iter:  32  14:34:39   -5.458195     2.6e-04

LUMO converged after 32 iterations

Converged after 3 iterations.

Dipole moment: (-0.000000, 0.000000, -0.466988) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.000000)
   1 C  ( 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 = -3093.460741)

Kinetic:        +23.181503
Potential:      -26.666815
External:        +0.000000
XC:             -19.370779
Entropy (-ST):   +0.000000
Local:           +0.376437
SIC:             +0.000000
--------------------------
Free energy:    -22.479653
Extrapolated:   -22.479653

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.59771    1.00000    -26.59771    1.00000
    1    -15.71778    1.00000    -15.71778    1.00000
    2    -12.13972    1.00000    -12.13972    1.00000
    3    -10.97966    1.00000    -10.97966    1.00000
    4    -10.05686    1.00000    -10.05686    1.00000
    5     -6.27697    1.00000     -6.27697    1.00000
    6     -2.72928    0.00000     -2.72928    0.00000
    7     -0.47152    0.00000     -0.47149    0.00000
    8      0.20722    0.00000      0.20718    0.00000
    9      0.25213    0.00000      0.25202    0.00000
   10      0.37815    0.00000      0.37811    0.00000
   11      0.54104    0.00000      0.54152    0.00000
   12      0.68008    0.00000      0.67959    0.00000
   13      0.71127    0.00000      0.71192    0.00000
   14      0.73498    0.00000      0.73443    0.00000
   15      0.77620    0.00000      0.76974    0.00000

Fermi level: -4.50313

Gap: 3.548 eV
Transition (v -> c):
  (s=0, k=0, n=5, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=6, [0.00, 0.00, 0.00])
Writing to ground2.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.137     0.137   0.1% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.678     0.007   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:                                0.062     0.062   0.0% |
 Hartree integrate/restrict:                 0.122     0.122   0.1% |
 Poisson:                                    0.589     0.023   0.0% |
  Communicate from 1D:                       0.087     0.087   0.1% |
  Communicate from 2D:                       0.085     0.085   0.0% |
  Communicate to 1D:                         0.073     0.073   0.0% |
  Communicate to 2D:                         0.108     0.108   0.1% |
  FFT 1D:                                    0.061     0.061   0.0% |
  FFT 2D:                                    0.152     0.152   0.1% |
 XC 3D grid:                                 1.881     1.881   1.1% |
 vbar:                                       0.015     0.015   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 157.637     0.566   0.3% |
 Apply hamiltonian:                          0.845     0.845   0.5% |
 Density:                                    0.105     0.000   0.0% |
  Atomic density matrices:                   0.004     0.004   0.0% |
  Mix:                                       0.076     0.076   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.025     0.025   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 154.353    12.203   7.1% |--|
  Apply hamiltonian:                         2.508     2.508   1.5% ||
  Density:                                   0.480     0.000   0.0% |
   Atomic density matrices:                  0.010     0.010   0.0% |
   Mix:                                      0.327     0.327   0.2% |
   Multipole moments:                        0.001     0.001   0.0% |
   Pseudo density:                           0.143     0.142   0.1% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                     98.213    98.213  57.0% |----------------------|
  Hamiltonian:                               9.149     0.011   0.0% |
   Atomic:                                   0.001     0.001   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.002     0.002   0.0% |
   Communicate:                              0.204     0.204   0.1% |
   Hartree integrate/restrict:               0.383     0.383   0.2% |
   New Kinetic Energy:                       0.733     0.733   0.4% |
   Poisson:                                  1.746     0.072   0.0% |
    Communicate from 1D:                     0.296     0.296   0.2% |
    Communicate from 2D:                     0.218     0.218   0.1% |
    Communicate to 1D:                       0.245     0.245   0.1% |
    Communicate to 2D:                       0.289     0.289   0.2% |
    FFT 1D:                                  0.232     0.232   0.1% |
    FFT 2D:                                  0.393     0.393   0.2% |
   XC 3D grid:                               6.028     6.028   3.5% ||
   vbar:                                     0.040     0.040   0.0% |
  LUMO gradient:                            24.992    12.542   7.3% |--|
   Apply hamiltonian:                       12.450    12.450   7.2% |--|
  Orthonormalize:                            6.808     0.012   0.0% |
   Orthonormalize:                           0.165     0.000   0.0% |
    calc_s_matrix:                           0.041     0.041   0.0% |
    inverse-cholesky:                        0.005     0.005   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.117     0.117   0.1% |
   calc_s_matrix:                            1.686     1.686   1.0% |
   inverse-cholesky:                         0.348     0.348   0.2% |
   projections:                              0.040     0.040   0.0% |
   rotate_psi_s:                             4.558     4.558   2.6% ||
 Hamiltonian:                                1.768     0.003   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:                               0.030     0.030   0.0% |
  Hartree integrate/restrict:                0.062     0.062   0.0% |
  New Kinetic Energy:                        0.116     0.116   0.1% |
  Poisson:                                   0.344     0.016   0.0% |
   Communicate from 1D:                      0.054     0.054   0.0% |
   Communicate from 2D:                      0.047     0.047   0.0% |
   Communicate to 1D:                        0.052     0.052   0.0% |
   Communicate to 2D:                        0.060     0.060   0.0% |
   FFT 1D:                                   0.037     0.037   0.0% |
   FFT 2D:                                   0.076     0.076   0.0% |
  XC 3D grid:                                1.202     1.202   0.7% |
  vbar:                                      0.011     0.011   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      11.821    11.821   6.9% |--|
-------------------------------------------------------------------
Total:                                               172.275 100.0%

Memory usage: 3.37 GiB
Date: Fri Jul 14 14:34:46 2023
