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

User:   aes38@compute-32
Date:   Fri Jul 14 14:32:07 2023
Arch:   x86_64
Pid:    4071467
CWD:    /users/home/aes38/Rydberg/new/ammonia/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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 |            |                   N                                |  
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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 14:32:30   -19.606842  -7.21       c   -0.0000
iter:   2 14:32:50   -19.606842  -7.87c      c   -0.0000
iter:   3 14:33:09   -19.606842c -8.11c      c   -0.0000

Occupied states converged after 3 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  14:33:17   -1.465288     1.6e-02
iter:   2  14:33:28   -1.465294     3.4e-03
iter:   3  14:33:40   -1.465289     3.2e-02
iter:   4  14:33:52   -1.465295     1.7e-02
iter:   5  14:34:05   -1.465278     5.7e-02
iter:   6  14:34:17   -1.465294     8.0e-03
iter:   7  14:34:30   -1.465294     2.7e-03
iter:   8  14:34:43   -1.465291     6.7e-03
iter:   9  14:34:55   -1.465238     1.4e-01
iter:  10  14:35:07   -1.465285     2.9e-03
iter:  11  14:35:19   -1.465287     1.7e-03
iter:  12  14:35:32   -1.465281     1.0e-02
iter:  13  14:35:43   -1.465271     2.2e-02
iter:  14  14:35:56   -1.465258     1.8e-02
iter:  15  14:36:08   -1.465258     5.1e-03
iter:  16  14:36:20   -1.465248     2.0e-02
iter:  17  14:36:33   -1.465226     2.0e-02
iter:  18  14:36:45   -1.464992     5.3e-01
iter:  19  14:36:58   -1.465193     1.3e-02
iter:  20  14:37:10   -1.465199     7.0e-04
iter:  21  14:37:23   -1.465179     1.7e-02
iter:  22  14:37:35   -1.465155     2.3e-02
iter:  23  14:37:47   -1.464993     2.8e-01
iter:  24  14:37:59   -1.465097     1.8e-03
iter:  25  14:38:11   -1.465101     4.8e-03
iter:  26  14:38:24   -1.465073     2.6e-02
iter:  27  14:38:36   -1.465017     4.9e-02
iter:  28  14:38:48   -1.464863     1.4e-01
iter:  29  14:39:00   -1.464922     2.8e-03
iter:  30  14:39:12   -1.464918     9.0e-03
iter:  31  14:39:25   -1.464875     1.6e-02
iter:  32  14:39:37   -1.464649     4.4e-01
iter:  33  14:39:49   -1.464766     1.5e-02
iter:  34  14:40:00   -1.464761     1.3e-03
iter:  35  14:40:08   -1.464719     2.2e-02
iter:  36  14:40:15   -1.464665     2.9e-02
iter:  37  14:40:22   -1.464364     5.0e-01
iter:  38  14:40:29   -1.464543     1.6e-03
iter:  39  14:40:33   -1.464553     2.0e-03
iter:  40  14:40:36   -1.464525     1.4e-02
iter:  41  14:40:39   -1.464448     9.7e-02
iter:  42  14:40:41   -1.464446     7.4e-03
iter:  43  14:40:44   -1.464405     4.6e-03
iter:  44  14:40:47   -1.464351     1.2e-02
iter:  45  14:40:50   -1.464210     1.7e-01
iter:  46  14:40:53   -1.464250     9.1e-03
iter:  47  14:40:56   -1.464251     6.2e-04
iter:  48  14:40:59   -1.464228     6.2e-03
iter:  49  14:41:04   -1.464200     1.3e-02
iter:  50  14:41:08   -1.464071     1.6e-01
iter:  51  14:41:13   -1.464133     7.1e-04
iter:  52  14:41:17   -1.464137     1.9e-03
iter:  53  14:41:22   -1.464119     1.0e-02
iter:  54  14:41:27   -1.464083     4.1e-02
iter:  55  14:41:32   -1.464073     1.7e-03
iter:  56  14:41:37   -1.464052     1.8e-03
iter:  57  14:41:41   -1.464010     2.3e-02
iter:  58  14:41:46   -1.463947     5.1e-02
iter:  59  14:41:51   -1.463963     2.6e-03
iter:  60  14:41:56   -1.463961     2.0e-03
iter:  61  14:42:01   -1.463946     5.8e-03
iter:  62  14:42:05   -1.463895     6.1e-02
iter:  63  14:42:10   -1.463905     2.3e-03
iter:  64  14:42:15   -1.463901     5.7e-04
iter:  65  14:42:19   -1.463889     2.7e-03
iter:  66  14:42:25   -1.463868     1.3e-02
iter:  67  14:42:29   -1.463857     2.6e-03
iter:  68  14:42:34   -1.463855     3.2e-04

LUMO converged after 68 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:        +20.442039
Potential:      -23.052586
External:        +0.000000
XC:             -17.246044
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      0.28881    0.00000      0.28881    0.00000
    6      0.29062    0.00000      0.29062    0.00000
    7      0.38911    0.00000      0.38911    0.00000
    8      0.47918    0.00000      0.47920    0.00000
    9      0.68263    0.00000      0.68263    0.00000
   10      0.71952    0.00000      0.71950    0.00000
   11      0.72320    0.00000      0.72323    0.00000
   12      0.82489    0.00000      0.82577    0.00000
   13      0.87246    0.00000      0.87225    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=0, k=0, n=4, [0.00, 0.00, 0.00])
Writing to ground2.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.464     0.464   0.1% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 5.820     0.010   0.0% |
 Atomic:                                     0.037     0.037   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.111     0.111   0.0% |
 Hartree integrate/restrict:                 0.328     0.328   0.1% |
 Poisson:                                    1.320     0.078   0.0% |
  Communicate from 1D:                       0.209     0.209   0.0% |
  Communicate from 2D:                       0.129     0.129   0.0% |
  Communicate to 1D:                         0.172     0.172   0.0% |
  Communicate to 2D:                         0.239     0.239   0.0% |
  FFT 1D:                                    0.139     0.139   0.0% |
  FFT 2D:                                    0.354     0.354   0.1% |
 XC 3D grid:                                 3.987     3.987   0.6% |
 vbar:                                       0.027     0.027   0.0% |
Redistribute:                                0.004     0.004   0.0% |
SCF-cycle:                                 626.481     0.886   0.1% |
 Apply hamiltonian:                          1.603     1.603   0.2% |
 Density:                                    0.129     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.093     0.093   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.034     0.034   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 620.509    39.761   6.1% |-|
  Apply hamiltonian:                         5.324     5.324   0.8% |
  Density:                                   1.503     0.000   0.0% |
   Atomic density matrices:                  0.087     0.087   0.0% |
   Mix:                                      1.153     1.153   0.2% |
   Multipole moments:                        0.052     0.052   0.0% |
   Pseudo density:                           0.211     0.211   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                    431.711   431.711  66.4% |--------------------------|
  Hamiltonian:                              18.169     0.012   0.0% |
   Atomic:                                   0.174     0.174   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.037     0.037   0.0% |
   Communicate:                              0.119     0.119   0.0% |
   Hartree integrate/restrict:               0.711     0.711   0.1% |
   New Kinetic Energy:                       1.530     1.530   0.2% |
   Poisson:                                  3.327     0.177   0.0% |
    Communicate from 1D:                     0.641     0.641   0.1% |
    Communicate from 2D:                     0.487     0.487   0.1% |
    Communicate to 1D:                       0.468     0.468   0.1% |
    Communicate to 2D:                       0.781     0.781   0.1% |
    FFT 1D:                                  0.270     0.270   0.0% |
    FFT 2D:                                  0.502     0.502   0.1% |
   XC 3D grid:                              12.158    12.158   1.9% ||
   vbar:                                     0.103     0.103   0.0% |
  LUMO gradient:                           102.209    43.373   6.7% |--|
   Apply hamiltonian:                       58.835    58.835   9.0% |---|
  Orthonormalize:                           21.832     0.030   0.0% |
   Orthonormalize:                           0.413     0.000   0.0% |
    calc_s_matrix:                           0.088     0.088   0.0% |
    inverse-cholesky:                        0.054     0.054   0.0% |
    projections:                             0.017     0.017   0.0% |
    rotate_psi_s:                            0.253     0.253   0.0% |
   calc_s_matrix:                            4.821     4.821   0.7% |
   inverse-cholesky:                         1.458     1.458   0.2% |
   projections:                              3.509     3.509   0.5% |
   rotate_psi_s:                            11.602    11.602   1.8% ||
 Hamiltonian:                                3.353     0.004   0.0% |
  Atomic:                                    0.035     0.035   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.001     0.001   0.0% |
  Communicate:                               0.027     0.027   0.0% |
  Hartree integrate/restrict:                0.085     0.085   0.0% |
  New Kinetic Energy:                        0.163     0.163   0.0% |
  Poisson:                                   0.513     0.024   0.0% |
   Communicate from 1D:                      0.080     0.080   0.0% |
   Communicate from 2D:                      0.072     0.072   0.0% |
   Communicate to 1D:                        0.083     0.083   0.0% |
   Communicate to 2D:                        0.086     0.086   0.0% |
   FFT 1D:                                   0.054     0.054   0.0% |
   FFT 2D:                                   0.115     0.115   0.0% |
  XC 3D grid:                                2.511     2.511   0.4% |
  vbar:                                      0.014     0.014   0.0% |
 projections:                                0.002     0.002   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      17.356    17.356   2.7% ||
-------------------------------------------------------------------
Total:                                               650.126 100.0%

Memory usage: 3.09 GiB
Date: Fri Jul 14 14:42:45 2023
