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

User:   aes38@compute-38
Date:   Wed Jul 19 13:16:59 2023
Arch:   x86_64
Pid:    279015
CWD:    /users/home/aes38/Rydberg/new/ethylene/pbe/fd/mom/secondext
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:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # Using partial waves for C 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: -2105.216880  # 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: 1975.74 MiB
  Calculator: 255.75 MiB
    Density: 92.38 MiB
      Arrays: 91.75 MiB
      Localized functions: 0.63 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.22 MiB
      Arrays: 68.17 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.05 MiB
    Wavefunctions: 95.16 MiB
      Arrays psit_nG: 82.25 MiB
      Eigensolver: 12.85 MiB
      Projections: 0.00 MiB
      Projectors: 0.06 MiB

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

Number of atoms: 6
Number of atomic orbitals: 12
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
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 |            |                  H                             |  
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 |            |                HC                              |  
 |            |                 CH                             |  
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 |            |                H                               |  
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 |            .------------------------------------------------.  
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 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 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   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

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

 MOM reference orbitals initialized.

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 13:20:08   -23.918420  +0.58       c   -2.0000
iter:   2 13:22:31   -24.549501  +0.14       c   -2.0000
iter:   3 13:24:55   -24.880066  -0.69       c   -2.0000
iter:   4 13:26:40   -24.906637  -1.03       c   -2.0000
iter:   5 13:28:47   -24.924766  -0.42       c   -2.0000
iter:   6 13:30:52   -24.853089  +1.19       c   -2.0000
iter:   7 13:32:58   -24.876230  +1.19       c   -2.0000
iter:   8 13:34:40   -24.948233  +0.01       c   -2.0000
iter:   9 13:36:06   -24.954753  -1.04       c   -2.0000
iter:  10 13:37:50   -24.954494  -0.37       c   -2.0000
iter:  11 13:39:17   -24.949527c +0.21       c   -2.0000
iter:  12 13:40:41   -24.957058  -1.39       c   -2.0000
iter:  13 13:42:05   -24.956871  -0.80       c   -2.0000
iter:  14 13:43:50   -24.956714c -0.53       c   -2.0000
iter:  15 13:45:16   -24.938547  +0.63       c   -2.0000
iter:  16 13:47:00   -24.958040  -1.12       c   -2.0000
iter:  17 13:47:48   -24.958489  -2.86       c   -2.0000
iter:  18 13:49:14   -24.958439c -1.39       c   -2.0000
iter:  19 13:50:20   -24.958276c -1.05       c   -2.0000
iter:  20 13:51:25   -24.958453c -1.22       c   -2.0000
iter:  21 13:52:15   -24.958719c -2.53       c   -2.0000
iter:  22 13:53:04   -24.958719c -2.08       c   -2.0000
iter:  23 13:54:11   -24.958756c -2.48       c   -2.0000
iter:  24 13:55:00   -24.958581c -1.36       c   -2.0000
iter:  25 13:56:26   -24.958777c -3.04       c   -2.0000
iter:  26 13:57:14   -24.958782c -3.72       c   -2.0000
iter:  27 13:58:02   -24.958778c -2.76       c   -2.0000
iter:  28 13:58:51   -24.958781c -2.91       c   -2.0000
iter:  29 13:59:39   -24.958785c -3.41       c   -2.0000
iter:  30 14:00:29   -24.958781c -2.81       c   -2.0000
iter:  31 14:01:17   -24.958788c -4.52       c   -2.0000
iter:  32 14:02:04   -24.958788c -4.18       c   -2.0000
iter:  33 14:02:53   -24.958787c -3.74       c   -2.0000
iter:  34 14:04:19   -24.958772c -2.44       c   -2.0000
iter:  35 14:05:08   -24.958788c -4.51       c   -2.0000
iter:  36 14:05:57   -24.958788c -5.34       c   -2.0000
iter:  37 14:06:44   -24.958788c -4.90       c   -2.0000
iter:  38 14:07:32   -24.958788c -4.01       c   -2.0000
iter:  39 14:08:20   -24.958788c -5.05       c   -2.0000
iter:  40 14:09:08   -24.958788c -6.08       c   -2.0000
iter:  41 14:09:58   -24.958788c -5.65       c   -2.0000
iter:  42 14:10:46   -24.958788c -4.81       c   -2.0000
iter:  43 14:11:36   -24.958788c -6.44       c   -2.0000
iter:  44 14:12:25   -24.958788c -6.98       c   -2.0000
iter:  45 14:13:14   -24.958788c -6.06       c   -2.0000
iter:  46 14:14:02   -24.958788c -5.51       c   -2.0000
iter:  47 14:14:50   -24.958788c -6.19       c   -2.0000
iter:  48 14:15:38   -24.958788c -6.28       c   -2.0000
iter:  49 14:16:28   -24.958788c -5.72       c   -2.0000
iter:  50 14:17:53   -24.958788c -4.92       c   -2.0000
iter:  51 14:18:42   -24.958788c -4.85       c   -2.0000
iter:  52 14:20:08   -24.958786c -3.42       c   -2.0000
iter:  53 14:21:33   -24.958788c -3.69       c   -2.0000
iter:  54 14:22:55   -24.958780c -2.69       c   -2.0000
iter:  55 14:23:38   -24.958788c -7.20       c   -2.0000
iter:  56 14:24:54   -24.958787c -3.69       c   -2.0000
iter:  57 14:25:37   -24.958788c -4.66       c   -2.0000
iter:  58 14:26:52   -24.958785c -3.24       c   -2.0000
iter:  59 14:28:08   -24.958788c -4.53       c   -2.0000
iter:  60 14:28:52   -24.958788c -4.16       c   -2.0000
iter:  61 14:30:08   -24.958788c -4.69       c   -2.0000
iter:  62 14:30:50   -24.958788c -3.81       c   -2.0000
iter:  63 14:31:56   -24.958788c -3.92       c   -2.0000
iter:  64 14:33:03   -24.958785c -3.11       c   -2.0000
iter:  65 14:33:41   -24.958788c -3.75       c   -2.0000
iter:  66 14:34:20   -24.958788c -5.08       c   -2.0000
iter:  67 14:35:25   -24.958788c -4.42       c   -2.0000
iter:  68 14:36:05   -24.958788c -4.25       c   -2.0000
iter:  69 14:37:11   -24.958788c -4.65       c   -2.0000
iter:  70 14:37:48   -24.958788c -5.42       c   -2.0000
iter:  71 14:38:27   -24.958788c -5.41       c   -2.0000
iter:  72 14:39:05   -24.958788c -5.66       c   -2.0000
iter:  73 14:40:13   -24.958778c -2.63       c   -2.0000
iter:  74 14:41:17   -24.958788c -4.84       c   -2.0000
iter:  75 14:41:55   -24.958788c -4.68       c   -2.0000
iter:  76 14:43:15   -24.958439c -1.16       c   -2.0000
iter:  77 14:44:35   -24.958788c -4.21       c   -2.0000
iter:  78 14:45:14   -24.958788c -3.85       c   -2.0000
iter:  79 14:46:21   -24.958784c -3.02       c   -2.0000
iter:  80 14:47:27   -24.958788c -4.17       c   -2.0000
iter:  81 14:48:05   -24.958788c -4.43       c   -2.0000
iter:  82 14:49:12   -24.958782c -2.84       c   -2.0000
iter:  83 14:50:20   -24.958788c -4.48       c   -2.0000
iter:  84 14:50:58   -24.958788c -5.41       c   -2.0000
iter:  85 14:52:17   -24.958704c -1.77       c   -2.0000
iter:  86 14:53:38   -24.958788c -4.21       c   -2.0000
iter:  87 14:54:45   -24.958788c -4.92       c   -2.0000
iter:  88 14:55:24   -24.958788c -4.31       c   -2.0000
iter:  89 14:56:03   -24.958788c -5.59       c   -2.0000
iter:  90 14:56:41   -24.958788c -5.92       c   -2.0000
iter:  91 14:57:20   -24.958788c -6.17       c   -2.0000
iter:  92 14:57:58   -24.958788c -4.70       c   -2.0000
iter:  93 14:58:34   -24.958788c -7.00       c   -2.0000
iter:  94 14:59:12   -24.958788c -6.89       c   -2.0000
iter:  95 14:59:51   -24.958788c -7.43c      c   -2.0000

Occupied states converged after 208 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:00:02  -14.379750     4.6e+00
iter:   2  15:00:17  -14.454957     3.3e+00
iter:   3  15:00:33  -14.629325     7.1e+00
iter:   4  15:00:48  -14.699481     3.0e+00
iter:   5  15:01:04  -14.683323     2.5e+00
iter:   6  15:01:20  -14.642969     2.6e+00
iter:   7  15:01:34  -14.620572     4.1e+00
iter:   8  15:01:49  -14.617026     2.6e+00
iter:   9  15:02:06  -14.652830     1.3e+00
iter:  10  15:02:19  -14.704019     1.6e+00
iter:  11  15:02:34  -14.731006     2.6e+00
iter:  12  15:02:49  -14.715972     1.4e+00
iter:  13  15:03:06  -14.723700     3.1e-01
iter:  14  15:03:21  -14.728466     4.2e-01
iter:  15  15:03:37  -14.726802     5.5e-01
iter:  16  15:03:53  -14.724167     1.5e+00
iter:  17  15:04:09  -14.725518     1.8e-01
iter:  18  15:04:24  -14.726663     1.9e-01
iter:  19  15:04:40  -14.727669     2.1e-01
iter:  20  15:04:54  -14.718242     1.1e+01
iter:  21  15:05:11  -14.727093     7.3e-01
iter:  22  15:05:27  -14.728367     3.7e-02
iter:  23  15:05:42  -14.727216     1.4e-01
iter:  24  15:05:58  -14.723852     8.6e-01
iter:  25  15:06:14  -14.721130     5.4e+00
iter:  26  15:06:29  -14.726479     1.2e-01
iter:  27  15:06:46  -14.727183     2.3e-02
iter:  28  15:07:01  -14.727529     1.4e-01
iter:  29  15:07:17  -14.726808     1.8e-01
iter:  30  15:07:33  -14.721110     3.9e+00
iter:  31  15:07:49  -14.725711     5.1e-01
iter:  32  15:08:05  -14.726845     2.1e-01
iter:  33  15:08:21  -14.727030     7.0e-02
iter:  34  15:08:38  -14.726124     4.2e-01
iter:  35  15:08:53  -14.725557     2.0e-01
iter:  36  15:09:09  -14.725414     5.5e-02
iter:  37  15:09:25  -14.725196     3.4e-01
iter:  38  15:09:41  -14.724746     2.2e-01
iter:  39  15:09:56  -14.725065     7.0e-02
iter:  40  15:10:12  -14.724687     2.8e-01
iter:  41  15:10:29  -14.724387     1.2e-01
iter:  42  15:10:45  -14.724645     8.0e-02
iter:  43  15:11:01  -14.724317     4.0e-01
iter:  44  15:11:16  -14.725429     1.2e-01
iter:  45  15:11:31  -14.726127     3.6e-02
iter:  46  15:11:48  -14.725587     1.2e-01
iter:  47  15:12:03  -14.723654     2.8e-01
iter:  48  15:12:19  -14.721650     3.1e-01
iter:  49  15:12:35  -14.713939     1.8e+00
iter:  50  15:12:51  -14.705605     1.2e+00
iter:  51  15:13:07  -14.706663     2.8e+00
iter:  52  15:13:23  -14.714652     5.7e-01
iter:  53  15:13:39  -14.722392     1.5e+00
iter:  54  15:13:55  -14.714094     2.9e+00
iter:  55  15:14:11  -14.721393     1.9e-01
iter:  56  15:14:27  -14.723381     9.5e-02
iter:  57  15:14:42  -14.724799     5.0e-01
iter:  58  15:14:58  -14.721999     2.5e+00
iter:  59  15:15:14  -14.723062     2.5e-01
iter:  60  15:15:29  -14.724104     7.4e-02
iter:  61  15:15:45  -14.725194     2.4e-01
iter:  62  15:16:00  -14.724464     3.8e-01
iter:  63  15:16:16  -14.722624     4.3e+00
iter:  64  15:16:32  -14.723800     2.5e-01
iter:  65  15:16:48  -14.724888     4.7e-02
iter:  66  15:17:03  -14.725224     1.2e-01
iter:  67  15:17:19  -14.724435     1.1e-01
iter:  68  15:17:34  -14.721402     3.9e+00
iter:  69  15:17:49  -14.721751     4.4e-01
iter:  70  15:18:05  -14.723285     2.3e-01
iter:  71  15:18:20  -14.723468     4.3e-01
iter:  72  15:18:35  -14.722704     1.3e+00
iter:  73  15:18:50  -14.718214     8.4e-01
iter:  74  15:19:05  -14.720335     3.7e-01
iter:  75  15:19:21  -14.721678     1.5e-01
iter:  76  15:19:36  -14.723202     3.1e+00
iter:  77  15:19:52  -14.723043     8.7e-01
iter:  78  15:20:09  -14.721839     5.1e-01
iter:  79  15:20:24  -14.721601     3.3e-01
iter:  80  15:20:39  -14.721825     7.7e-01
iter:  81  15:20:55  -14.720021     3.2e+00
iter:  82  15:21:11  -14.722443     1.8e-01
iter:  83  15:21:26  -14.723188     5.0e-02
iter:  84  15:21:42  -14.724093     2.8e-01
iter:  85  15:21:57  -14.723468     9.6e-01
iter:  86  15:22:12  -14.722575     2.1e-01
iter:  87  15:22:27  -14.722650     4.3e-01
iter:  88  15:22:43  -14.723676     3.0e-01
iter:  89  15:22:59  -14.722638     1.1e+00
iter:  90  15:23:15  -14.723631     2.2e-01
iter:  91  15:23:31  -14.723838     7.7e-02
iter:  92  15:23:46  -14.723299     4.6e-01
iter:  93  15:24:02  -14.723028     4.8e-01
iter:  94  15:24:18  -14.721415     2.8e+00
iter:  95  15:24:34  -14.723143     5.7e-02
iter:  96  15:24:49  -14.723414     3.8e-02
iter:  97  15:25:05  -14.723132     5.2e-01
iter:  98  15:25:21  -14.722805     4.2e-01
iter:  99  15:25:36  -14.720442     3.2e+00
iter: 100  15:25:52  -14.722220     1.2e-01

LUMO did not converged after 100 iterations

Converged after 95 iterations.

Dipole moment: (-0.000003, 0.000000, -0.000023) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.187368)
   1 C  ( 0.000000,  0.000000, -0.187370)
   2 H  ( 0.000000,  0.000000,  0.004151)
   3 H  ( 0.000000,  0.000000,  0.004151)
   4 H  ( 0.000000,  0.000000,  0.004151)
   5 H  ( 0.000000,  0.000000,  0.004151)

Energy contributions relative to reference atoms: (reference = -2105.216880)

Kinetic:        +33.901052
Potential:      -34.980555
External:        +0.000000
XC:             -23.967893
Entropy (-ST):   +0.000000
Local:           +0.088607
SIC:             +0.000000
--------------------------
Free energy:    -24.958788
Extrapolated:   -24.958788

Spin contamination: 0.026178 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.47341    1.00000    -23.37094    1.00000
    1    -17.14279    1.00000    -17.69045    1.00000
    2    -14.66360    1.00000    -14.93854    1.00000
    3    -13.58508    1.00000    -13.94819    1.00000
    4    -11.42100    1.00000    -11.61967    1.00000
    5     -9.57167    0.00000    -11.55523    1.00000
    6     -3.50068    0.00000     -1.97007    1.00000
    7     -1.08936    0.00000     -5.17031    0.00000
    8     -0.49580    0.00000     -1.38350    0.00000
    9     -0.40734    0.00000     -1.11736    0.00000
   10      0.18438    0.00000     -0.83099    0.00000
   11      0.32705    0.00000     -0.36957    0.00000
   12      0.59456    0.00000     -0.13236    0.00000
   13      0.61094    0.00000     -0.12747    0.00000
   14      0.63066    0.00000     -0.11211    0.00000
   15      0.68726    0.00000      0.07252    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.905     1.905   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                24.957     0.055   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:                                0.741     0.741   0.0% |
 Hartree integrate/restrict:                 0.960     0.960   0.0% |
 Poisson:                                    4.656     0.198   0.0% |
  Communicate from 1D:                       0.765     0.765   0.0% |
  Communicate from 2D:                       0.674     0.674   0.0% |
  Communicate to 1D:                         0.616     0.616   0.0% |
  Communicate to 2D:                         0.880     0.880   0.0% |
  FFT 1D:                                    0.632     0.632   0.0% |
  FFT 2D:                                    0.891     0.891   0.0% |
 XC 3D grid:                                18.426    18.426   0.2% |
 vbar:                                       0.116     0.116   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                                7908.359    15.290   0.2% |
 Apply hamiltonian:                         11.865    11.865   0.1% |
 Density:                                    0.802     0.000   0.0% |
  Atomic density matrices:                   0.031     0.031   0.0% |
  Mix:                                       0.630     0.630   0.0% |
  Multipole moments:                         0.025     0.025   0.0% |
  Pseudo density:                            0.116     0.115   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                7853.342   167.390   2.1% ||
  Apply hamiltonian:                        10.126    10.126   0.1% |
  Density:                                   2.578     0.000   0.0% |
   Atomic density matrices:                  0.160     0.160   0.0% |
   Mix:                                      2.024     2.024   0.0% |
   Multipole moments:                        0.087     0.087   0.0% |
   Pseudo density:                           0.308     0.308   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   3753.995  3753.995  47.1% |------------------|
  Hamiltonian:                              38.087     0.032   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:                              0.926     0.926   0.0% |
   Hartree integrate/restrict:               1.068     1.068   0.0% |
   New Kinetic Energy:                       3.556     3.556   0.0% |
   Poisson:                                  6.587     0.323   0.0% |
    Communicate from 1D:                     1.053     1.053   0.0% |
    Communicate from 2D:                     1.022     1.022   0.0% |
    Communicate to 1D:                       0.969     0.969   0.0% |
    Communicate to 2D:                       1.116     1.116   0.0% |
    FFT 1D:                                  0.824     0.824   0.0% |
    FFT 2D:                                  1.280     1.280   0.0% |
   XC 3D grid:                              25.756    25.756   0.3% |
   vbar:                                     0.160     0.160   0.0% |
  Inner loop:                             3602.062   108.741   1.4% ||
   Energy and gradients:                   696.836     6.104   0.1% |
    Unitary gradients:                      35.904    35.904   0.5% |
    e/g grid calculations:                 654.829    16.433   0.2% |
     Apply hamiltonian:                    638.395   638.395   8.0% |--|
   Unitary matrix:                           0.268     0.268   0.0% |
   Update Kohn-Sham energy:               2796.217     0.671   0.0% |
    Density:                               154.841     0.008   0.0% |
     Atomic density matrices:               14.536    14.536   0.2% |
     Mix:                                  113.536   113.536   1.4% ||
     Multipole moments:                      6.689     6.689   0.1% |
     Pseudo density:                        20.073    20.068   0.3% |
      Symmetrize density:                    0.005     0.005   0.0% |
    Hamiltonian:                          2640.704     2.496   0.0% |
     Atomic:                                 0.176     0.175   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.504     0.504   0.0% |
     Communicate:                           59.002    59.002   0.7% |
     Hartree integrate/restrict:            81.491    81.491   1.0% |
     New Kinetic Energy:                   253.298   253.298   3.2% ||
     Poisson:                              406.809    16.217   0.2% |
      Communicate from 1D:                  65.673    65.673   0.8% |
      Communicate from 2D:                  61.099    61.099   0.8% |
      Communicate to 1D:                    55.056    55.056   0.7% |
      Communicate to 2D:                    71.437    71.437   0.9% |
      FFT 1D:                               54.126    54.126   0.7% |
      FFT 2D:                               83.201    83.201   1.0% |
     XC 3D grid:                          1829.273  1829.273  23.0% |--------|
     vbar:                                   7.656     7.656   0.1% |
  LUMO gradient:                           212.969    47.008   0.6% |
   Apply hamiltonian:                      165.961   165.961   2.1% ||
  Orthonormalize:                           66.134     0.065   0.0% |
   Orthonormalize:                           0.424     0.000   0.0% |
    calc_s_matrix:                           0.087     0.087   0.0% |
    inverse-cholesky:                        0.105     0.105   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.231     0.231   0.0% |
   calc_s_matrix:                           15.076    15.076   0.2% |
   inverse-cholesky:                        21.509    21.509   0.3% |
   projections:                              0.663     0.663   0.0% |
   rotate_psi_s:                            28.398    28.398   0.4% |
 Hamiltonian:                               12.137     0.024   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:                               0.302     0.302   0.0% |
  Hartree integrate/restrict:                0.469     0.469   0.0% |
  New Kinetic Energy:                        1.321     1.321   0.0% |
  Poisson:                                   2.043     0.057   0.0% |
   Communicate from 1D:                      0.304     0.304   0.0% |
   Communicate from 2D:                      0.308     0.308   0.0% |
   Communicate to 1D:                        0.318     0.318   0.0% |
   Communicate to 2D:                        0.361     0.361   0.0% |
   FFT 1D:                                   0.311     0.311   0.0% |
   FFT 2D:                                   0.385     0.385   0.0% |
  XC 3D grid:                                7.945     7.945   0.1% |
  vbar:                                      0.032     0.032   0.0% |
 Inner loop:                                14.538     0.725   0.0% |
  Energy and gradients:                      2.866     0.011   0.0% |
   Unitary gradients:                        0.157     0.157   0.0% |
   e/g grid calculations:                    2.697     0.132   0.0% |
    Apply hamiltonian:                       2.566     2.566   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                  10.946     0.001   0.0% |
   Density:                                  0.743     0.000   0.0% |
    Atomic density matrices:                 0.105     0.105   0.0% |
    Mix:                                     0.511     0.511   0.0% |
    Multipole moments:                       0.022     0.022   0.0% |
    Pseudo density:                          0.105     0.105   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             10.202     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:                             0.182     0.182   0.0% |
    Hartree integrate/restrict:              0.380     0.380   0.0% |
    New Kinetic Energy:                      1.041     1.041   0.0% |
    Poisson:                                 1.545     0.041   0.0% |
     Communicate from 1D:                    0.224     0.224   0.0% |
     Communicate from 2D:                    0.237     0.237   0.0% |
     Communicate to 1D:                      0.233     0.233   0.0% |
     Communicate to 2D:                      0.285     0.285   0.0% |
     FFT 1D:                                 0.216     0.216   0.0% |
     FFT 2D:                                 0.310     0.310   0.0% |
    XC 3D grid:                              7.017     7.017   0.1% |
    vbar:                                    0.032     0.032   0.0% |
 Orthonormalize:                             0.363     0.000   0.0% |
  Orthonormalize:                            0.363     0.000   0.0% |
   calc_s_matrix:                            0.113     0.113   0.0% |
   inverse-cholesky:                         0.103     0.103   0.0% |
   projections:                              0.022     0.022   0.0% |
   rotate_psi_s:                             0.124     0.124   0.0% |
 projections:                                0.022     0.022   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      34.269    34.269   0.4% |
-------------------------------------------------------------------
Total:                                              7969.492 100.0%

Memory usage: 2.36 GiB
Date: Wed Jul 19 15:26:14 2023
