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

User:   aes38@compute-39
Date:   Wed Jul 19 02:44:15 2023
Arch:   x86_64
Pid:    2764752
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: 1973.71 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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  /           |                                                |  
 *            |                                                |  
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 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
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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 02:48:02   -23.865247  +0.58       c   -0.0000
iter:   2 02:50:27   -24.497634  +0.14       c   -0.0000
iter:   3 02:52:52   -24.826242  -0.70       c   -0.0000
iter:   4 02:54:36   -24.850983  -1.07       c   -0.0000
iter:   5 02:56:23   -24.866698  -0.59       c   +0.0000
iter:   6 02:58:28   -24.829001  +0.95       c   +0.0000
iter:   7 03:00:12   -24.803888  +1.26       c   -0.0000
iter:   8 03:01:57   -24.886741  -0.05       c   -0.0000
iter:   9 03:03:42   -24.892257  -0.95       c   -0.0000
iter:  10 03:05:26   -24.892605c -0.50       c   -0.0000
iter:  11 03:07:10   -24.879956  +0.51       c   -0.0000
iter:  12 03:08:36   -24.894750  -1.30       c   -0.0000
iter:  13 03:10:02   -24.894955  -1.14       c   -0.0000
iter:  14 03:11:27   -24.894360c -0.49       c   +0.0000
iter:  15 03:13:12   -24.882939  +0.47       c   +0.0000
iter:  16 03:14:37   -24.895543  -0.91       c   -0.0000
iter:  17 03:16:02   -24.896197  -2.70       c   -0.0000
iter:  18 03:17:27   -24.896066c -1.20       c   +0.0000
iter:  19 03:18:53   -24.896128c -1.18       c   -0.0000
iter:  20 03:20:16   -24.893639c -0.19       c   -0.0000
iter:  21 03:21:42   -24.896466c -2.39       c   -0.0000
iter:  22 03:22:30   -24.896495c -3.25       c   -0.0000
iter:  23 03:23:56   -24.896483c -1.98       c   +0.0000
iter:  24 03:25:19   -24.896052c -0.97       c   +0.0000
iter:  25 03:26:09   -24.896514c -2.30       c   +0.0000
iter:  26 03:26:58   -24.896540c -3.95       c   +0.0000
iter:  27 03:27:45   -24.896535c -2.70       c   -0.0000
iter:  28 03:28:33   -24.896537c -2.66       c   -0.0000
iter:  29 03:29:20   -24.896466c -1.71       c   +0.0000
iter:  30 03:30:09   -24.896549c -4.04       c   +0.0000
iter:  31 03:30:57   -24.896550c -4.25       c   -0.0000
iter:  32 03:32:22   -24.896549c -3.43       c   -0.0000
iter:  33 03:33:11   -24.896548c -3.16       c   -0.0000
iter:  34 03:33:59   -24.896546c -2.89       c   -0.0000
iter:  35 03:34:48   -24.896552c -4.82       c   -0.0000
iter:  36 03:35:36   -24.896552c -5.98       c   -0.0000
iter:  37 03:36:23   -24.896552c -4.38       c   -0.0000
iter:  38 03:37:11   -24.896551c -3.66       c   -0.0000
iter:  39 03:38:01   -24.896552c -4.97       c   -0.0000
iter:  40 03:38:50   -24.896552c -6.30       c   -0.0000
iter:  41 03:39:39   -24.896552c -5.20       c   -0.0000
iter:  42 03:40:27   -24.896552c -5.30       c   -0.0000
iter:  43 03:41:16   -24.896552c -4.40       c   -0.0000
iter:  44 03:42:04   -24.896552c -6.33       c   -0.0000
iter:  45 03:42:52   -24.896552c -7.32       c   -0.0000
iter:  46 03:43:41   -24.896552c -6.37       c   -0.0000
iter:  47 03:44:30   -24.896552c -5.83       c   -0.0000
iter:  48 03:45:18   -24.896552c -6.61       c   -0.0000
iter:  49 03:46:07   -24.896552c -7.35       c   -0.0000
iter:  50 03:47:14   -24.896552c -5.50       c   -0.0000
iter:  51 03:48:02   -24.896552c -4.64       c   -0.0000
iter:  52 03:49:10   -24.896552c -5.58       c   -0.0000
iter:  53 03:50:37   -24.896552c -5.85       c   -0.0000
iter:  54 03:51:25   -24.896552c -4.97       c   -0.0000
iter:  55 03:52:14   -24.896552c -6.83       c   -0.0000
iter:  56 03:53:03   -24.896552c -6.80       c   -0.0000
iter:  57 03:54:10   -24.896551c -4.02       c   -0.0000
iter:  58 03:55:18   -24.896552c -5.84       c   -0.0000
iter:  59 03:56:08   -24.896552c -6.05       c   -0.0000
iter:  60 03:57:53   -24.896551c -3.90       c   -0.0000
iter:  61 03:59:18   -24.896552c -4.19       c   -0.0000
iter:  62 04:00:08   -24.896548c -3.05       c   -0.0000
iter:  63 04:00:57   -24.896552c -5.91       c   -0.0000
iter:  64 04:01:46   -24.896552c -6.54       c   -0.0000
iter:  65 04:03:12   -24.896552c -4.78       c   -0.0000
iter:  66 04:04:37   -24.896552c -4.63       c   -0.0000
iter:  67 04:05:44   -24.896535c -2.41       c   -0.0000
iter:  68 04:06:33   -24.896552c -6.21       c   -0.0000
iter:  69 04:07:41   -24.896552c -5.65       c   -0.0000
iter:  70 04:09:06   -24.896552c -5.33       c   -0.0000
iter:  71 04:09:55   -24.896551c -4.05       c   -0.0000
iter:  72 04:10:44   -24.896552c -7.21       c   -0.0000
iter:  73 04:11:34   -24.896552c -7.91c      c   -0.0000

Occupied states converged after 163 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  04:11:48  -14.446531     4.8e+00
iter:   2  04:12:07  -14.529607     3.5e+00
iter:   3  04:12:26  -14.718310     6.8e+00
iter:   4  04:12:46  -14.794597     3.0e+00
iter:   5  04:13:05  -14.785536     3.2e+00
iter:   6  04:13:24  -14.749942     1.9e+00
iter:   7  04:13:44  -14.723483     3.3e+00
iter:   8  04:14:04  -14.712474     2.6e+00
iter:   9  04:14:25  -14.738961     1.3e+00
iter:  10  04:14:44  -14.784424     1.4e+00
iter:  11  04:15:04  -14.822314     7.6e-01
iter:  12  04:15:24  -14.813853     6.7e-01
iter:  13  04:15:43  -14.815420     2.5e-01
iter:  14  04:16:02  -14.816459     5.4e-01
iter:  15  04:16:22  -14.819232     2.6e-01
iter:  16  04:16:42  -14.822443     9.9e-01
iter:  17  04:17:01  -14.819562     5.8e-01
iter:  18  04:17:20  -14.817655     1.9e-01
iter:  19  04:17:40  -14.818537     2.9e+00
iter:  20  04:17:58  -14.822680     1.2e-01
iter:  21  04:18:17  -14.824319     4.2e-02
iter:  22  04:18:36  -14.824377     3.8e-01
iter:  23  04:18:56  -14.822127     1.9e-01
iter:  24  04:19:15  -14.822338     1.4e-01
iter:  25  04:19:33  -14.821276     6.8e+00
iter:  26  04:19:51  -14.824631     5.7e-01
iter:  27  04:20:09  -14.825504     7.8e-02
iter:  28  04:20:27  -14.826218     2.0e-02
iter:  29  04:20:45  -14.823704     4.5e-01
iter:  30  04:21:03  -14.824278     6.4e-01
iter:  31  04:21:20  -14.825142     8.1e-02
iter:  32  04:21:38  -14.826656     8.3e-02
iter:  33  04:21:56  -14.828201     9.1e-02
iter:  34  04:22:14  -14.825917     1.9e-01
iter:  35  04:22:33  -14.827599     3.9e-02
iter:  36  04:22:50  -14.828169     1.3e-02
iter:  37  04:23:08  -14.828549     5.7e-02
iter:  38  04:23:26  -14.827878     1.9e-01
iter:  39  04:23:44  -14.826523     2.4e-01
iter:  40  04:24:02  -14.821317     1.5e+00
iter:  41  04:24:20  -14.822620     3.1e-01
iter:  42  04:24:38  -14.824365     3.1e-01
iter:  43  04:24:56  -14.824979     9.8e-01
iter:  44  04:25:15  -14.822994     1.7e+00
iter:  45  04:25:33  -14.822744     8.0e-01
iter:  46  04:25:51  -14.817438     8.3e+00
iter:  47  04:26:08  -14.823154     3.5e-01
iter:  48  04:26:26  -14.825452     1.3e-01
iter:  49  04:26:44  -14.829364     9.0e-02
iter:  50  04:27:02  -14.824134     2.8e+00
iter:  51  04:27:19  -14.817498     9.5e-01
iter:  52  04:27:37  -14.820868     4.8e-01
iter:  53  04:27:55  -14.827664     1.5e+00
iter:  54  04:28:13  -14.829230     2.3e+00
iter:  55  04:28:31  -14.830667     7.3e-02
iter:  56  04:28:48  -14.830691     4.2e-02
iter:  57  04:29:07  -14.830527     8.2e-02
iter:  58  04:29:24  -14.828776     1.1e+00
iter:  59  04:29:43  -14.828453     1.2e-01
iter:  60  04:30:01  -14.828717     5.8e-02
iter:  61  04:30:19  -14.828302     3.1e-01
iter:  62  04:30:36  -14.826612     7.7e-01
iter:  63  04:30:54  -14.826676     9.9e-01
iter:  64  04:31:12  -14.828788     4.6e-01
iter:  65  04:31:30  -14.830221     4.1e-02
iter:  66  04:31:48  -14.830533     1.9e-02
iter:  67  04:32:06  -14.830012     9.4e-02
iter:  68  04:32:24  -14.828749     2.8e-01
iter:  69  04:32:42  -14.828198     1.2e-01
iter:  70  04:33:00  -14.828817     1.2e-01
iter:  71  04:33:18  -14.829696     1.4e-01
iter:  72  04:33:35  -14.829033     2.0e+00
iter:  73  04:33:53  -14.829564     1.8e-01
iter:  74  04:34:11  -14.830218     6.5e-02
iter:  75  04:34:29  -14.829543     2.5e-01
iter:  76  04:34:47  -14.827407     6.6e-01
iter:  77  04:35:04  -14.826477     3.4e+00
iter:  78  04:35:22  -14.829063     4.6e-01
iter:  79  04:35:39  -14.829814     1.2e-01
iter:  80  04:35:57  -14.827273     4.8e-01
iter:  81  04:36:15  -14.824828     8.4e-01
iter:  82  04:36:32  -14.824468     1.6e+00
iter:  83  04:36:50  -14.827971     5.7e-01
iter:  84  04:37:08  -14.829020     1.7e-01
iter:  85  04:37:26  -14.828366     2.3e-01
iter:  86  04:37:43  -14.825620     7.0e-01
iter:  87  04:38:01  -14.822719     1.0e+00
iter:  88  04:38:19  -14.824397     3.4e-01
iter:  89  04:38:37  -14.827105     4.9e-02
iter:  90  04:38:56  -14.826805     1.6e-01
iter:  91  04:39:13  -14.826446     3.8e-01
iter:  92  04:39:31  -14.823828     5.5e-01
iter:  93  04:39:49  -14.826017     4.9e-02
iter:  94  04:40:07  -14.826421     3.5e-02
iter:  95  04:40:26  -14.827020     9.7e-02
iter:  96  04:40:43  -14.826676     7.1e-02
iter:  97  04:41:01  -14.825209     2.8e-01
iter:  98  04:41:20  -14.825499     6.5e-02
iter:  99  04:41:38  -14.825673     1.1e-01
iter: 100  04:41:55  -14.825296     1.3e-01

LUMO did not converged after 100 iterations

Converged after 73 iterations.

Dipole moment: (0.000056, -0.000002, 0.000009) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.151867)
   1 C  ( 0.000000,  0.000000, -0.151875)
   2 H  ( 0.000000,  0.000000,  0.005971)
   3 H  ( 0.000000,  0.000000,  0.005971)
   4 H  ( 0.000000,  0.000000,  0.005971)
   5 H  ( 0.000000,  0.000000,  0.005971)

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

Kinetic:        +33.713317
Potential:      -34.844345
External:        +0.000000
XC:             -23.854285
Entropy (-ST):   +0.000000
Local:           +0.088761
SIC:             +0.000000
--------------------------
Free energy:    -24.896552
Extrapolated:   -24.896552

Spin contamination: 0.952636 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.56989    1.00000    -23.40237    1.00000
    1    -17.33269    1.00000    -17.63787    1.00000
    2    -14.79884    1.00000    -14.92953    1.00000
    3    -13.75333    1.00000    -13.90253    1.00000
    4    -11.57302    1.00000    -11.59482    1.00000
    5     -1.95808    1.00000    -11.55979    1.00000
    6     -9.69375    0.00000     -5.15036    0.00000
    7     -3.67266    0.00000     -1.29290    0.00000
    8     -1.39682    0.00000     -0.59791    0.00000
    9     -1.07605    0.00000     -0.54508    0.00000
   10     -0.80896    0.00000     -0.14232    0.00000
   11     -0.35630    0.00000      0.25913    0.00000
   12     -0.14998    0.00000      0.45447    0.00000
   13     -0.14185    0.00000      0.58782    0.00000
   14     -0.07562    0.00000      0.61600    0.00000
   15      0.08990    0.00000      0.64254    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.802     1.802   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                25.289     0.056   0.0% |
 Atomic:                                     0.022     0.022   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.637     0.637   0.0% |
 Hartree integrate/restrict:                 1.010     1.010   0.0% |
 Poisson:                                    4.695     0.217   0.0% |
  Communicate from 1D:                       0.672     0.672   0.0% |
  Communicate from 2D:                       0.545     0.545   0.0% |
  Communicate to 1D:                         0.729     0.729   0.0% |
  Communicate to 2D:                         0.787     0.787   0.0% |
  FFT 1D:                                    0.754     0.754   0.0% |
  FFT 2D:                                    0.990     0.990   0.0% |
 XC 3D grid:                                18.746    18.746   0.3% |
 vbar:                                       0.123     0.123   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                                7254.684    14.076   0.2% |
 Apply hamiltonian:                         11.649    11.649   0.2% |
 Density:                                    0.881     0.000   0.0% |
  Atomic density matrices:                   0.107     0.107   0.0% |
  Mix:                                       0.614     0.614   0.0% |
  Multipole moments:                         0.051     0.051   0.0% |
  Pseudo density:                            0.109     0.109   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                7182.592   157.558   2.2% ||
  Apply hamiltonian:                        10.144    10.144   0.1% |
  Density:                                   2.781     0.000   0.0% |
   Atomic density matrices:                  0.174     0.174   0.0% |
   Mix:                                      2.193     2.193   0.0% |
   Multipole moments:                        0.105     0.105   0.0% |
   Pseudo density:                           0.309     0.309   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   3546.455  3546.455  48.5% |------------------|
  Hamiltonian:                              39.006     0.051   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:                              0.932     0.932   0.0% |
   Hartree integrate/restrict:               1.266     1.266   0.0% |
   New Kinetic Energy:                       3.700     3.700   0.1% |
   Poisson:                                  7.007     0.337   0.0% |
    Communicate from 1D:                     1.087     1.087   0.0% |
    Communicate from 2D:                     0.908     0.908   0.0% |
    Communicate to 1D:                       1.035     1.035   0.0% |
    Communicate to 2D:                       1.263     1.263   0.0% |
    FFT 1D:                                  0.995     0.995   0.0% |
    FFT 2D:                                  1.381     1.381   0.0% |
   XC 3D grid:                              25.894    25.894   0.4% |
   vbar:                                     0.153     0.153   0.0% |
  Inner loop:                             3106.169    92.348   1.3% ||
   Energy and gradients:                   605.251     6.102   0.1% |
    Unitary gradients:                      31.877    31.877   0.4% |
    e/g grid calculations:                 567.272    15.530   0.2% |
     Apply hamiltonian:                    551.742   551.742   7.5% |--|
   Unitary matrix:                           0.164     0.164   0.0% |
   Update Kohn-Sham energy:               2408.405     0.476   0.0% |
    Density:                               132.938     0.006   0.0% |
     Atomic density matrices:               13.585    13.585   0.2% |
     Mix:                                   96.794    96.794   1.3% ||
     Multipole moments:                      5.534     5.534   0.1% |
     Pseudo density:                        17.019    16.987   0.2% |
      Symmetrize density:                    0.032     0.032   0.0% |
    Hamiltonian:                          2274.992     2.714   0.0% |
     Atomic:                                 0.146     0.146   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.302     0.302   0.0% |
     Communicate:                           50.352    50.352   0.7% |
     Hartree integrate/restrict:            69.902    69.902   1.0% |
     New Kinetic Energy:                   210.699   210.699   2.9% ||
     Poisson:                              352.171    13.405   0.2% |
      Communicate from 1D:                  57.574    57.574   0.8% |
      Communicate from 2D:                  55.052    55.052   0.8% |
      Communicate to 1D:                    46.720    46.720   0.6% |
      Communicate to 2D:                    62.018    62.018   0.8% |
      FFT 1D:                               46.750    46.750   0.6% |
      FFT 2D:                               70.653    70.653   1.0% |
     XC 3D grid:                          1582.205  1582.205  21.6% |--------|
     vbar:                                   6.500     6.500   0.1% |
  LUMO gradient:                           252.939    54.565   0.7% |
   Apply hamiltonian:                      198.374   198.374   2.7% ||
  Orthonormalize:                           67.540     0.121   0.0% |
   Orthonormalize:                           0.445     0.000   0.0% |
    calc_s_matrix:                           0.157     0.157   0.0% |
    inverse-cholesky:                        0.109     0.109   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.178     0.178   0.0% |
   calc_s_matrix:                           15.167    15.167   0.2% |
   inverse-cholesky:                        21.702    21.702   0.3% |
   projections:                              0.763     0.763   0.0% |
   rotate_psi_s:                            29.342    29.342   0.4% |
 Hamiltonian:                               11.954     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:                               0.250     0.250   0.0% |
  Hartree integrate/restrict:                0.390     0.390   0.0% |
  New Kinetic Energy:                        1.209     1.209   0.0% |
  Poisson:                                   1.985     0.062   0.0% |
   Communicate from 1D:                      0.346     0.346   0.0% |
   Communicate from 2D:                      0.294     0.294   0.0% |
   Communicate to 1D:                        0.288     0.288   0.0% |
   Communicate to 2D:                        0.339     0.339   0.0% |
   FFT 1D:                                   0.259     0.259   0.0% |
   FFT 2D:                                   0.397     0.397   0.0% |
  XC 3D grid:                                8.060     8.060   0.1% |
  vbar:                                      0.034     0.034   0.0% |
 Inner loop:                                33.148     0.966   0.0% |
  Energy and gradients:                      6.575     0.075   0.0% |
   Unitary gradients:                        0.340     0.340   0.0% |
   e/g grid calculations:                    6.161     0.192   0.0% |
    Apply hamiltonian:                       5.968     5.968   0.1% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                  25.606     0.002   0.0% |
   Density:                                  1.452     0.000   0.0% |
    Atomic density matrices:                 0.182     0.182   0.0% |
    Mix:                                     1.021     1.021   0.0% |
    Multipole moments:                       0.053     0.053   0.0% |
    Pseudo density:                          0.196     0.196   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             24.152     0.006   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:                             0.571     0.571   0.0% |
    Hartree integrate/restrict:              0.831     0.831   0.0% |
    New Kinetic Energy:                      2.501     2.501   0.0% |
    Poisson:                                 3.716     0.121   0.0% |
     Communicate from 1D:                    0.599     0.599   0.0% |
     Communicate from 2D:                    0.466     0.466   0.0% |
     Communicate to 1D:                      0.541     0.541   0.0% |
     Communicate to 2D:                      0.604     0.604   0.0% |
     FFT 1D:                                 0.567     0.567   0.0% |
     FFT 2D:                                 0.819     0.819   0.0% |
    XC 3D grid:                             16.466    16.466   0.2% |
    vbar:                                    0.059     0.059   0.0% |
 Orthonormalize:                             0.384     0.000   0.0% |
  Orthonormalize:                            0.384     0.000   0.0% |
   calc_s_matrix:                            0.064     0.064   0.0% |
   inverse-cholesky:                         0.100     0.100   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.219     0.219   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      37.392    37.392   0.5% |
-------------------------------------------------------------------
Total:                                              7319.170 100.0%

Memory usage: 2.36 GiB
Date: Wed Jul 19 04:42:38 2023
