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

User:   aes38@compute-63
Date:   Wed Jul 19 13:17:38 2023
Arch:   x86_64
Pid:    2184914
CWD:    /users/home/aes38/Rydberg/new/water/pbe/fd/mom/firstext
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

Input parameters:
  eigensolver: {convergelumo: True,
                functional_settings: {'name': 'ks'},
                g_tol: 0.0005,
                linesearch_algo: {'name': 'max-step'},
                localizationtype: None,
                maxiter: 50,
                name: directmin,
                searchdir_algo: {'name': 'l-bfgs'},
                use_prec: True}
  occupations: {name: mom,
                numbers: [array([1., 1., 1., ..., 0., 0., 0.]), array([1., 1., 1., ..., 0., 0., 0.])],
                use_fixed_occupations: True}

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # Using partial waves for O as LCAO basis

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # Using partial waves for H as LCAO basis

Reference energy: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

No density mixing

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1629.17 MiB
  Calculator: 225.13 MiB
    Density: 84.62 MiB
      Arrays: 84.25 MiB
      Localized functions: 0.36 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 62.63 MiB
      Arrays: 62.60 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 77.88 MiB
      Arrays psit_nG: 66.05 MiB
      Eigensolver: 11.80 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

Number of atoms: 3
Number of atomic orbitals: 6
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
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 |            |                 O                              |  
 |            |                 H                              |  
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 |            .------------------------------------------------.  
 |           /                                                /   
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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

 MOM reference orbitals initialized.

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 13:20:25    -5.367611  +1.33       c   -2.0000
iter:   2 13:22:51    -6.815747  +0.65       c   -2.0000
iter:   3 13:25:00    -7.243493  -0.10       c   -2.0000
iter:   4 13:26:34    -7.311031  -0.63       c   -2.0000
iter:   5 13:28:26    -7.364475  -0.59       c   -2.0000
iter:   6 13:29:59    -7.318410  +1.16       c   -2.0000
iter:   7 13:31:32    -7.361197  +1.17       c   -2.0000
iter:   8 13:33:04    -7.401664  +0.09       c   -2.0000
iter:   9 13:34:20    -7.405398  -0.77       c   -2.0000
iter:  10 13:35:35    -7.406165  -1.89       c   -2.0000
iter:  11 13:36:50    -7.405859c -0.78       c   -2.0000
iter:  12 13:38:05    -7.406298c -1.48       c   -2.0000
iter:  13 13:39:05    -7.406352c -1.52       c   -2.0000
iter:  14 13:40:05    -7.406420c -1.86       c   -2.0000
iter:  15 13:40:48    -7.406467c -3.12       c   -2.0000
iter:  16 13:41:48    -7.406471c -3.23       c   -2.0000
iter:  17 13:42:30    -7.406460c -2.31       c   -2.0000
iter:  18 13:43:12    -7.406473c -3.20       c   -2.0000
iter:  19 13:43:57    -7.406475c -3.72       c   -2.0000
iter:  20 13:44:38    -7.406475c -3.68       c   -2.0000
iter:  21 13:45:20    -7.406474c -3.12       c   -2.0000
iter:  22 13:46:03    -7.406476c -4.05       c   -2.0000
iter:  23 13:46:44    -7.406476c -5.06       c   -2.0000
iter:  24 13:47:26    -7.406476c -5.02       c   -2.0000
iter:  25 13:48:08    -7.406476c -3.77       c   -2.0000
iter:  26 13:48:49    -7.406476c -5.80       c   -2.0000
iter:  27 13:49:32    -7.406476c -7.02       c   -2.0000
iter:  28 13:50:16    -7.406476c -7.07       c   -2.0000
iter:  29 13:50:58    -7.406476c -5.17       c   -2.0000
iter:  30 13:51:40    -7.406476c -5.98       c   -2.0000
iter:  31 13:52:22    -7.406476c -6.83       c   -2.0000
iter:  32 13:53:03    -7.406476c -6.66       c   -2.0000
iter:  33 13:53:42    -7.406476c -5.76       c   -2.0000
iter:  34 13:54:25    -7.406476c -6.19       c   -2.0000
iter:  35 13:55:07    -7.406476c -7.37       c   -2.0000
iter:  36 13:55:50    -7.406476c -7.69c      c   -2.0000

Occupied states converged after 81 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  13:56:04  -11.236140     2.1e+00
iter:   2  13:56:23  -11.261925     1.3e+00
iter:   3  13:56:42  -11.311218     5.2e+00
iter:   4  13:57:01  -11.316924     3.0e+01
iter:   5  13:57:21  -11.317494     1.0e+01
iter:   6  13:57:40  -11.326732     1.1e+01
iter:   7  13:58:00  -11.335886     1.0e+01
iter:   8  13:58:19  -11.351828     3.7e+00
iter:   9  13:58:39  -11.362063     1.2e+01
iter:  10  13:58:59  -11.381430     9.1e+00
iter:  11  13:59:19  -11.404803     1.2e+01
iter:  12  13:59:39  -11.432913     1.8e+00
iter:  13  13:59:59  -11.442894     1.1e+00
iter:  14  14:00:19  -11.445621     3.1e+00
iter:  15  14:00:38  -11.447697     3.5e-01
iter:  16  14:00:58  -11.448608     4.0e-01
iter:  17  14:01:18  -11.450973     5.0e-01
iter:  18  14:01:36  -11.457482     1.1e+00
iter:  19  14:01:56  -11.466469     9.3e-01
iter:  20  14:02:14  -11.455038     8.9e+01
iter:  21  14:02:34  -11.485510     6.2e-01
iter:  22  14:02:54  -11.484290     5.0e-02
iter:  23  14:03:14  -11.484713     2.4e-02
iter:  24  14:03:34  -11.485372     1.2e-01
iter:  25  14:03:54  -11.484046     4.8e+00
iter:  26  14:04:13  -11.485829     7.1e-02
iter:  27  14:04:33  -11.485858     1.2e-02
iter:  28  14:04:51  -11.485608     2.6e-01
iter:  29  14:05:11  -11.485334     2.3e-01
iter:  30  14:05:29  -11.483781     6.7e-01
iter:  31  14:05:49  -11.484217     1.5e-01
iter:  32  14:06:07  -11.484317     1.6e-02
iter:  33  14:06:27  -11.484077     2.1e-02
iter:  34  14:06:47  -11.483679     8.9e-02
iter:  35  14:07:06  -11.483183     5.5e-02
iter:  36  14:07:26  -11.482722     3.5e-02
iter:  37  14:07:45  -11.480011     1.6e+00
iter:  38  14:08:05  -11.480493     7.8e-02
iter:  39  14:08:23  -11.480824     2.8e-02
iter:  40  14:08:43  -11.480936     3.5e-02
iter:  41  14:09:03  -11.480396     8.5e-01
iter:  42  14:09:22  -11.480556     6.7e-02
iter:  43  14:09:42  -11.480434     1.0e-02
iter:  44  14:10:01  -11.480197     4.0e-02
iter:  45  14:10:20  -11.480037     3.7e-02
iter:  46  14:10:39  -11.479509     7.7e-01
iter:  47  14:10:56  -11.479872     1.6e-02
iter:  48  14:11:14  -11.479910     4.3e-03
iter:  49  14:11:32  -11.479959     2.7e-02
iter:  50  14:11:49  -11.479971     2.7e-02
iter:  51  14:12:07  -11.479891     2.5e-01
iter:  52  14:12:25  -11.479967     5.9e-03
iter:  53  14:12:43  -11.479963     6.8e-03
iter:  54  14:13:01  -11.479887     1.9e-02
iter:  55  14:13:18  -11.479661     2.7e-01
iter:  56  14:13:36  -11.479797     5.1e-03
iter:  57  14:13:54  -11.479793     1.3e-03
iter:  58  14:14:11  -11.479724     6.8e-03
iter:  59  14:14:29  -11.479673     6.4e-03
iter:  60  14:14:47  -11.479505     9.8e-02
iter:  61  14:15:04  -11.479557     1.5e-03
iter:  62  14:15:22  -11.479558     5.5e-04
iter:  63  14:15:41  -11.479513     4.8e-03
iter:  64  14:15:58  -11.479471     5.7e-03
iter:  65  14:16:16  -11.479397     2.2e-02
iter:  66  14:16:34  -11.479427     4.9e-04

LUMO converged after 66 iterations

Converged after 36 iterations.

Dipole moment: (-0.000000, 0.000004, 0.264646) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.727724)
   1 H  ( 0.000000,  0.000000, -0.013365)
   2 H  ( 0.000000,  0.000000, -0.013365)

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

Kinetic:        +18.869060
Potential:      -17.711297
External:        +0.000000
XC:              -8.884549
Entropy (-ST):   +0.000000
Local:           +0.320309
SIC:             +0.000000
--------------------------
Free energy:     -7.406476
Extrapolated:    -7.406476

Spin contamination: 0.007927 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -29.48520    1.00000    -31.32101    1.00000
    1    -17.24293    1.00000    -18.02380    1.00000
    2    -13.72418    1.00000    -14.61677    1.00000
    3    -10.68736    0.00000    -14.60852    1.00000
    4     -1.57432    0.00000     -3.01019    1.00000
    5      0.12644    0.00000     -1.23956    0.00000
    6      0.27963    0.00000     -0.47473    0.00000
    7      0.42120    0.00000     -0.44741    0.00000
    8      0.48109    0.00000     -0.07648    0.00000
    9      0.66245    0.00000      0.17396    0.00000
   10      0.77267    0.00000      0.38709    0.00000
   11      0.77930    0.00000      0.38759    0.00000
   12      0.79158    0.00000      0.44201    0.00000
   13      0.89063    0.00000      0.44884    0.00000

Fermi level: inf

Writing to triplet.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.444     1.444   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                20.938     0.058   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:                                0.648     0.648   0.0% |
 Hartree integrate/restrict:                 0.829     0.829   0.0% |
 Poisson:                                    3.964     0.193   0.0% |
  Communicate from 1D:                       0.592     0.592   0.0% |
  Communicate from 2D:                       0.583     0.583   0.0% |
  Communicate to 1D:                         0.536     0.536   0.0% |
  Communicate to 2D:                         0.561     0.561   0.0% |
  FFT 1D:                                    0.434     0.434   0.0% |
  FFT 2D:                                    1.065     1.065   0.0% |
 XC 3D grid:                                15.362    15.362   0.4% |
 vbar:                                       0.074     0.074   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                                3766.611     7.748   0.2% |
 Apply hamiltonian:                          9.450     9.450   0.2% |
 Density:                                    0.710     0.000   0.0% |
  Atomic density matrices:                   0.131     0.131   0.0% |
  Mix:                                       0.498     0.498   0.0% |
  Multipole moments:                         0.024     0.024   0.0% |
  Pseudo density:                            0.056     0.056   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                3723.217    82.632   2.2% ||
  Apply hamiltonian:                         7.599     7.599   0.2% |
  Density:                                   1.862     0.000   0.0% |
   Atomic density matrices:                  0.034     0.034   0.0% |
   Mix:                                      1.473     1.473   0.0% |
   Multipole moments:                        0.161     0.161   0.0% |
   Pseudo density:                           0.194     0.194   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   1993.015  1993.015  52.2% |--------------------|
  Hamiltonian:                              32.172     0.026   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:                              0.906     0.906   0.0% |
   Hartree integrate/restrict:               1.233     1.233   0.0% |
   New Kinetic Energy:                       2.331     2.331   0.1% |
   Poisson:                                  5.912     0.237   0.0% |
    Communicate from 1D:                     0.897     0.897   0.0% |
    Communicate from 2D:                     0.809     0.809   0.0% |
    Communicate to 1D:                       0.848     0.848   0.0% |
    Communicate to 2D:                       0.896     0.896   0.0% |
    FFT 1D:                                  0.664     0.664   0.0% |
    FFT 2D:                                  1.561     1.561   0.0% |
   XC 3D grid:                              21.669    21.669   0.6% |
   vbar:                                     0.094     0.094   0.0% |
  Inner loop:                             1380.350    35.665   0.9% |
   Energy and gradients:                   260.053     1.915   0.1% |
    Unitary gradients:                      15.517    15.517   0.4% |
    e/g grid calculations:                 242.621     6.790   0.2% |
     Apply hamiltonian:                    235.830   235.830   6.2% |-|
   Unitary matrix:                           0.115     0.115   0.0% |
   Update Kohn-Sham energy:               1084.518     0.100   0.0% |
    Density:                                59.986     0.003   0.0% |
     Atomic density matrices:                7.176     7.176   0.2% |
     Mix:                                   43.287    43.287   1.1% |
     Multipole moments:                      2.571     2.571   0.1% |
     Pseudo density:                         6.948     6.946   0.2% |
      Symmetrize density:                    0.002     0.002   0.0% |
    Hamiltonian:                          1024.432     0.882   0.0% |
     Atomic:                                 0.071     0.070   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.121     0.121   0.0% |
     Communicate:                           26.131    26.131   0.7% |
     Hartree integrate/restrict:            32.448    32.448   0.8% |
     New Kinetic Energy:                    70.402    70.402   1.8% ||
     Poisson:                              157.122     6.362   0.2% |
      Communicate from 1D:                  24.494    24.494   0.6% |
      Communicate from 2D:                  24.483    24.483   0.6% |
      Communicate to 1D:                    21.045    21.045   0.6% |
      Communicate to 2D:                    24.240    24.240   0.6% |
      FFT 1D:                               16.070    16.070   0.4% |
      FFT 2D:                               40.428    40.428   1.1% |
     XC 3D grid:                           734.380   734.380  19.2% |-------|
     vbar:                                   2.874     2.874   0.1% |
  LUMO gradient:                           186.874    39.999   1.0% |
   Apply hamiltonian:                      146.875   146.875   3.8% |-|
  Orthonormalize:                           38.713     0.143   0.0% |
   Orthonormalize:                           0.340     0.000   0.0% |
    calc_s_matrix:                           0.110     0.110   0.0% |
    inverse-cholesky:                        0.097     0.097   0.0% |
    projections:                             0.014     0.014   0.0% |
    rotate_psi_s:                            0.118     0.118   0.0% |
   calc_s_matrix:                            9.959     9.959   0.3% |
   inverse-cholesky:                        14.438    14.438   0.4% |
   projections:                              0.151     0.151   0.0% |
   rotate_psi_s:                            13.681    13.681   0.4% |
 Hamiltonian:                                9.974     0.003   0.0% |
  Atomic:                                    0.018     0.018   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.245     0.245   0.0% |
  Hartree integrate/restrict:                0.372     0.372   0.0% |
  New Kinetic Energy:                        0.766     0.766   0.0% |
  Poisson:                                   1.685     0.101   0.0% |
   Communicate from 1D:                      0.242     0.242   0.0% |
   Communicate from 2D:                      0.291     0.291   0.0% |
   Communicate to 1D:                        0.215     0.215   0.0% |
   Communicate to 2D:                        0.264     0.264   0.0% |
   FFT 1D:                                   0.141     0.141   0.0% |
   FFT 2D:                                   0.431     0.431   0.0% |
  XC 3D grid:                                6.833     6.833   0.2% |
  vbar:                                      0.051     0.051   0.0% |
 Inner loop:                                15.184     0.563   0.0% |
  Energy and gradients:                      2.714     0.009   0.0% |
   Unitary gradients:                        0.122     0.122   0.0% |
   e/g grid calculations:                    2.582     0.065   0.0% |
    Apply hamiltonian:                       2.517     2.517   0.1% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                  11.908     0.000   0.0% |
   Density:                                  0.776     0.000   0.0% |
    Atomic density matrices:                 0.152     0.152   0.0% |
    Mix:                                     0.521     0.521   0.0% |
    Multipole moments:                       0.020     0.020   0.0% |
    Pseudo density:                          0.082     0.082   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             11.131     0.021   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:                             0.272     0.272   0.0% |
    Hartree integrate/restrict:              0.377     0.377   0.0% |
    New Kinetic Energy:                      0.798     0.798   0.0% |
    Poisson:                                 1.891     0.058   0.0% |
     Communicate from 1D:                    0.303     0.303   0.0% |
     Communicate from 2D:                    0.337     0.337   0.0% |
     Communicate to 1D:                      0.266     0.266   0.0% |
     Communicate to 2D:                      0.238     0.238   0.0% |
     FFT 1D:                                 0.176     0.176   0.0% |
     FFT 2D:                                 0.513     0.513   0.0% |
    XC 3D grid:                              7.738     7.738   0.2% |
    vbar:                                    0.034     0.034   0.0% |
 Orthonormalize:                             0.327     0.000   0.0% |
  Orthonormalize:                            0.327     0.000   0.0% |
   calc_s_matrix:                            0.052     0.052   0.0% |
   inverse-cholesky:                         0.131     0.131   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.143     0.143   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      30.528    30.528   0.8% |
-------------------------------------------------------------------
Total:                                              3819.522 100.0%

Memory usage: 2.11 GiB
Date: Wed Jul 19 14:16:57 2023
