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

User:   aes38@compute-73
Date:   Fri Jul 14 16:19:56 2023
Arch:   x86_64
Pid:    1521442
CWD:    /users/home/aes38/Rydberg/new/ethylene/pbe/fd/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,
                partial_diagonalizer: {'name': 'Davidson', 'logfile': 'davidson.txt', 'm': 20, 'cap_krylov': False, 'eps': 0.01, 'h': 0.001, 'sp_order': 2},
                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 with minimum mode following using exponential transformation.
       Search direction: L-BFGS algorithm with minimum mode following
       Partial diagonalizer: Finite difference generalized Davidson 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: 3541.15 MiB
  Calculator: 350.86 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: 190.26 MiB
      Arrays psit_nG: 164.50 MiB
      Eigensolver: 25.70 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 16:24:05   -26.214015  -0.27       c   +0.0000
iter:   2 16:26:54   -26.295116  -0.66       c   +0.0000
iter:   3 16:29:42   -26.343112  -1.38       c   +0.0000
iter:   4 16:31:29   -26.344940  -1.07       c   +0.0000
iter:   5 16:32:45   -26.344668c -0.50       c   +0.0000
iter:   6 16:34:01   -26.345625c -1.01       c   +0.0000
iter:   7 16:35:17   -26.346027c -2.24       c   +0.0000
iter:   8 16:35:44   -26.346060c -2.62       c   +0.0000
iter:   9 16:37:00   -26.346059c -2.28       c   -0.0000
iter:  10 16:37:28   -26.346080c -2.73       c   -0.0000
iter:  11 16:37:55   -26.345996c -1.65       c   -0.0000
iter:  12 16:38:22   -26.346088c -3.37       c   -0.0000
iter:  13 16:38:51   -26.346090c -4.78       c   -0.0000
iter:  14 16:39:19   -26.346090c -3.75       c   -0.0000
iter:  15 16:39:47   -26.346089c -3.29       c   -0.0000
iter:  16 16:40:14   -26.346091c -5.02       c   -0.0000
iter:  17 16:40:42   -26.346091c -5.23       c   -0.0000
iter:  18 16:41:11   -26.346091c -4.76       c   -0.0000
iter:  19 16:41:38   -26.346091c -4.29       c   -0.0000
iter:  20 16:42:06   -26.346091c -5.39       c   -0.0000
iter:  21 16:42:33   -26.346091c -6.26       c   -0.0000
iter:  22 16:43:01   -26.346091c -5.76       c   -0.0000
iter:  23 16:43:28   -26.346091c -5.61       c   -0.0000
iter:  24 16:43:55   -26.346091c -4.19       c   -0.0000
iter:  25 16:44:22   -26.346091c -6.12       c   -0.0000
iter:  26 16:44:50   -26.346091c -7.24       c   -0.0000
iter:  27 16:45:16   -26.346091c -5.81       c   -0.0000
iter:  28 16:45:43   -26.346091c -5.46       c   -0.0000
iter:  29 16:46:09   -26.346091c -5.89       c   -0.0000
iter:  30 16:46:37   -26.346091c -6.13       c   -0.0000
iter:  31 16:47:53   -26.346091c -5.17       c   -0.0000
iter:  32 16:48:21   -26.346091c -6.30       c   -0.0000
iter:  33 16:49:40   -26.346091c -6.41       c   -0.0000
iter:  34 16:52:26   -26.346091c -4.23       c   -0.0000
iter:  35 16:54:43   -26.346091c -4.10       c   -0.0000
iter:  36 16:56:00   -26.346086c -2.91       c   -0.0000
iter:  37 16:57:18   -26.346091c -3.74       c   +0.0000
iter:  38 16:59:03   -26.346091c -5.22       c   +0.0000
iter:  39 17:00:48   -26.346091c -4.26       c   +0.0000
iter:  40 17:01:15   -26.346091c -5.92       c   +0.0000
iter:  41 17:03:31   -26.346090c -3.62       c   +0.0000
iter:  42 17:05:17   -26.346091c -5.84       c   +0.0000
iter:  43 17:05:45   -26.346091c -6.35       c   +0.0000
iter:  44 17:07:31   -26.346091c -4.52       c   +0.0000
iter:  45 17:08:48   -26.346091c -5.69       c   -0.0000
iter:  46 17:11:03   -26.346089c -3.28       c   -0.0000
iter:  47 17:13:18   -26.346091c -5.27       c   -0.0000
iter:  48 17:13:46   -26.346091c -4.72       c   -0.0000
iter:  49 17:15:02   -26.346091c -4.77       c   -0.0000
iter:  50 17:17:18   -26.346089c -3.54       c   -0.0000
iter:  51 17:19:31   -26.346091c -4.91       c   -0.0000
iter:  52 17:19:59   -26.346091c -4.24       c   -0.0000
iter:  53 17:20:27   -26.346091c -6.10       c   -0.0000
iter:  54 17:21:43   -26.346091c -5.62       c   -0.0000
iter:  55 17:23:56   -26.346089c -3.51       c   -0.0000
iter:  56 17:26:12   -26.346091c -5.13       c   -0.0000
iter:  57 17:26:38   -26.346091c -5.39       c   -0.0000
iter:  58 17:28:27   -26.346090c -3.65       c   -0.0000
iter:  59 17:30:38   -26.346091c -5.56       c   -0.0000
iter:  60 17:31:04   -26.346091c -5.75       c   -0.0000
iter:  61 17:31:32   -26.346091c -6.17       c   -0.0000
iter:  62 17:33:13   -26.346091c -3.81       c   -0.0000
iter:  63 17:34:28   -26.346091c -5.76       c   -0.0000
iter:  64 17:35:42   -26.346091c -4.17       c   -0.0000
iter:  65 17:36:09   -26.346091c -4.77       c   -0.0000
iter:  66 17:37:54   -26.346091c -5.67       c   -0.0000
iter:  67 17:39:34   -26.346073c -2.37       c   -0.0000
iter:  68 17:41:45   -26.346091c -6.14       c   -0.0000
iter:  69 17:42:12   -26.346091c -6.17       c   -0.0000
iter:  70 17:42:39   -26.346091c -7.03       c   -0.0000
iter:  71 17:43:05   -26.346091c -6.04       c   -0.0000
iter:  72 17:44:20   -26.346091c -5.20       c   -0.0000
iter:  73 17:44:46   -26.346091c -5.31       c   -0.0000
iter:  74 17:46:30   -26.346091c -4.05       c   -0.0000
iter:  75 17:47:45   -26.346091c -5.02       c   -0.0000
iter:  76 17:48:59   -26.346091c -4.52       c   -0.0000
iter:  77 17:49:26   -26.346091c -4.20       c   -0.0000
iter:  78 17:49:52   -26.346091c -5.77       c   -0.0000
iter:  79 17:51:06   -26.346091c -4.84       c   -0.0000
iter:  80 17:51:33   -26.346091c -5.71       c   -0.0000
iter:  81 17:52:00   -26.346091c -6.01       c   -0.0000
iter:  82 17:52:26   -26.346091c -5.19       c   -0.0000
iter:  83 17:55:06   -26.346059c -2.19       c   -0.0000
iter:  84 17:57:19   -26.346091c -5.35       c   -0.0000
iter:  85 17:57:46   -26.346091c -6.21       c   -0.0000
iter:  86 17:58:13   -26.346091c -6.07       c   -0.0000
iter:  87 18:00:23   -26.346091c -4.09       c   -0.0000
iter:  88 18:02:35   -26.346091c -5.48       c   -0.0000
iter:  89 18:04:18   -26.346091c -3.79       c   -0.0000
iter:  90 18:06:02   -26.346091c -4.79       c   -0.0000
iter:  91 18:06:29   -26.346091c -5.62       c   +0.0000
iter:  92 18:06:56   -26.346091c -6.94       c   +0.0000
iter:  93 18:07:23   -26.346091c -7.69c      c   +0.0000

Occupied states converged after 498 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  18:07:31   -8.761011     7.4e-01
iter:   2  18:07:41   -8.769995     4.3e-01
iter:   3  18:07:53   -8.781703     1.4e+00
iter:   4  18:08:05   -8.770999     6.0e+00
iter:   5  18:08:17   -8.780724     8.2e-01
iter:   6  18:08:29   -8.784241     3.7e-01
iter:   7  18:08:40   -8.787052     3.2e-01
iter:   8  18:08:52   -8.784792     4.0e-01
iter:   9  18:09:03   -8.784066     1.7e+00
iter:  10  18:09:15   -8.785221     1.2e+00
iter:  11  18:09:27   -8.786926     2.5e-01
iter:  12  18:09:38   -8.787617     8.5e-02
iter:  13  18:09:50   -8.787907     1.8e-01
iter:  14  18:10:01   -8.788237     1.5e-01
iter:  15  18:10:12   -8.786649     1.1e+00
iter:  16  18:10:24   -8.788300     2.9e-02
iter:  17  18:10:35   -8.788449     1.2e-02
iter:  18  18:10:47   -8.788579     4.2e-02
iter:  19  18:10:59   -8.788539     1.4e-01
iter:  20  18:11:10   -8.788582     2.4e-02
iter:  21  18:11:22   -8.788646     9.3e-03
iter:  22  18:11:33   -8.788661     3.1e-02
iter:  23  18:11:45   -8.788677     2.0e-02
iter:  24  18:11:56   -8.787980     4.0e-01
iter:  25  18:12:08   -8.788515     8.5e-02
iter:  26  18:12:19   -8.788683     1.6e-02
iter:  27  18:12:31   -8.788600     2.3e-02
iter:  28  18:12:43   -8.788421     1.0e-01
iter:  29  18:12:55   -8.788556     2.2e-02
iter:  30  18:13:06   -8.788639     3.9e-03
iter:  31  18:13:18   -8.788655     2.7e-02
iter:  32  18:13:30   -8.788640     3.5e-02
iter:  33  18:13:42   -8.788150     2.7e-01
iter:  34  18:13:52   -8.788569     2.3e-02
iter:  35  18:13:56   -8.788688     4.4e-03
iter:  36  18:14:01   -8.788677     2.1e-02
iter:  37  18:14:10   -8.788638     3.8e-02
iter:  38  18:14:21   -8.788621     1.9e-02
iter:  39  18:14:33   -8.788669     1.1e-02
iter:  40  18:14:45   -8.788687     1.4e-02
iter:  41  18:14:56   -8.788629     2.0e-02
iter:  42  18:15:07   -8.788610     1.5e-02
iter:  43  18:15:18   -8.788555     9.5e-03
iter:  44  18:15:29   -8.788402     1.7e-01
iter:  45  18:15:41   -8.788499     1.6e-02
iter:  46  18:15:53   -8.788558     6.1e-03
iter:  47  18:16:05   -8.788576     1.1e-02
iter:  48  18:16:17   -8.788639     1.9e-02
iter:  49  18:16:28   -8.788414     8.3e-02
iter:  50  18:16:40   -8.788534     1.2e-02
iter:  51  18:16:51   -8.788615     8.8e-03
iter:  52  18:17:03   -8.788617     1.4e-02
iter:  53  18:17:15   -8.788558     3.2e-02
iter:  54  18:17:27   -8.788156     4.7e-02
iter:  55  18:17:38   -8.788290     2.1e-02
iter:  56  18:17:50   -8.788314     3.3e-02
iter:  57  18:18:01   -8.788407     4.5e-02
iter:  58  18:18:13   -8.788028     5.0e-02
iter:  59  18:18:24   -8.787937     5.2e-02
iter:  60  18:18:35   -8.787910     5.0e-02
iter:  61  18:18:47   -8.788057     3.7e-01
iter:  62  18:18:59   -8.787958     3.5e-02
iter:  63  18:19:10   -8.788269     1.3e-02
iter:  64  18:19:22   -8.788319     2.2e-02
iter:  65  18:19:33   -8.788340     1.1e-01
iter:  66  18:19:45   -8.787836     4.1e-02
iter:  67  18:19:56   -8.787795     3.1e-02
iter:  68  18:20:07   -8.787356     1.1e-01
iter:  69  18:20:19   -8.787998     1.9e-01
iter:  70  18:20:31   -8.788314     2.3e-02
iter:  71  18:20:43   -8.788471     1.3e-02
iter:  72  18:20:54   -8.788556     2.4e-02
iter:  73  18:21:05   -8.788408     2.9e-02
iter:  74  18:21:16   -8.787631     3.9e-01
iter:  75  18:21:28   -8.787995     3.0e-02
iter:  76  18:21:39   -8.788180     1.3e-02
iter:  77  18:21:51   -8.788246     3.4e-02
iter:  78  18:22:03   -8.788020     5.4e-02
iter:  79  18:22:15   -8.787712     8.3e-01
iter:  80  18:22:26   -8.787684     6.9e-02
iter:  81  18:22:38   -8.788085     1.4e-02
iter:  82  18:22:50   -8.788205     2.7e-02
iter:  83  18:23:01   -8.788425     2.6e-02
iter:  84  18:23:13   -8.788152     6.0e-01
iter:  85  18:23:24   -8.788456     1.1e-02
iter:  86  18:23:36   -8.788529     5.7e-03
iter:  87  18:23:47   -8.788657     5.0e-03
iter:  88  18:23:58   -8.788644     3.9e-02
iter:  89  18:24:09   -8.788625     9.7e-03
iter:  90  18:24:21   -8.788606     8.0e-03
iter:  91  18:24:33   -8.788579     9.4e-03
iter:  92  18:24:43   -8.788643     2.5e-02
iter:  93  18:24:55   -8.788633     6.5e-03
iter:  94  18:25:06   -8.788661     3.3e-03
iter:  95  18:25:18   -8.788666     3.6e-03
iter:  96  18:25:30   -8.788648     1.7e-02
iter:  97  18:25:41   -8.788625     4.7e-03
iter:  98  18:25:53   -8.788577     6.0e-03
iter:  99  18:26:04   -8.788590     6.0e-03
iter: 100  18:26:16   -8.788650     5.8e-03

LUMO did not converged after 100 iterations

Converged after 93 iterations.

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

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.016516)
   1 C  ( 0.000000,  0.000000, -0.016521)
   2 H  ( 0.000000,  0.000000,  0.000473)
   3 H  ( 0.000000,  0.000000,  0.000473)
   4 H  ( 0.000000,  0.000000,  0.000473)
   5 H  ( 0.000000,  0.000000,  0.000473)

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

Kinetic:        +38.739030
Potential:      -37.600939
External:        +0.000000
XC:             -27.571188
Entropy (-ST):   +0.000000
Local:           +0.087006
SIC:             +0.000000
--------------------------
Free energy:    -26.346091
Extrapolated:   -26.346091

Spin contamination: 0.371484 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -19.57843    1.00000    -19.92928    1.00000
    1    -14.64515    1.00000    -14.50395    1.00000
    2    -12.05286    1.00000    -12.09169    1.00000
    3    -10.75323    1.00000    -10.80649    1.00000
    4     -8.94289    1.00000     -8.89731    1.00000
    5     -1.73144    1.00000     -7.77992    1.00000
    6     -7.29166    0.00000     -1.49828    0.00000
    7     -0.61068    0.00000     -0.37401    0.00000
    8     -0.18194    0.00000      0.09663    0.00000
    9     -0.04638    0.00000      0.12778    0.00000
   10      0.03847    0.00000      0.32872    0.00000
   11      0.43199    0.00000      0.52931    0.00000
   12      0.48401    0.00000      0.61964    0.00000
   13      0.50684    0.00000      0.68146    0.00000
   14      0.56427    0.00000      0.69662    0.00000
   15      0.62744    0.00000      0.74555    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.043     1.043   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                11.504     0.025   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:                                0.322     0.322   0.0% |
 Hartree integrate/restrict:                 0.420     0.420   0.0% |
 Poisson:                                    2.286     0.108   0.0% |
  Communicate from 1D:                       0.520     0.520   0.0% |
  Communicate from 2D:                       0.288     0.288   0.0% |
  Communicate to 1D:                         0.363     0.363   0.0% |
  Communicate to 2D:                         0.499     0.499   0.0% |
  FFT 1D:                                    0.161     0.161   0.0% |
  FFT 2D:                                    0.348     0.348   0.0% |
 XC 3D grid:                                 8.409     8.409   0.1% |
 vbar:                                       0.041     0.041   0.0% |
Redistribute:                                0.003     0.003   0.0% |
SCF-cycle:                                8046.333    11.866   0.1% |
 Apply hamiltonian:                          6.702     6.702   0.1% |
 Density:                                    0.444     0.000   0.0% |
  Atomic density matrices:                   0.075     0.075   0.0% |
  Mix:                                       0.276     0.276   0.0% |
  Multipole moments:                         0.025     0.025   0.0% |
  Pseudo density:                            0.067     0.067   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                8010.351   237.108   2.9% ||
  Apply hamiltonian:                        31.301    31.301   0.4% |
  Density:                                   6.083     0.001   0.0% |
   Atomic density matrices:                  0.386     0.386   0.0% |
   Mix:                                      4.297     4.297   0.1% |
   Multipole moments:                        0.136     0.136   0.0% |
   Pseudo density:                           1.263     1.263   0.0% |
    Symmetrize density:                      0.001     0.001   0.0% |
  Get Search Direction:                   2431.814  2431.814  30.1% |-----------|
  Hamiltonian:                             101.274     0.083   0.0% |
   Atomic:                                   0.005     0.005   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.023     0.023   0.0% |
   Communicate:                              2.268     2.268   0.0% |
   Hartree integrate/restrict:               3.522     3.522   0.0% |
   New Kinetic Energy:                      11.491    11.491   0.1% |
   Poisson:                                 18.209     0.760   0.0% |
    Communicate from 1D:                     3.442     3.442   0.0% |
    Communicate from 2D:                     3.137     3.137   0.0% |
    Communicate to 1D:                       2.677     2.677   0.0% |
    Communicate to 2D:                       3.263     3.263   0.0% |
    FFT 1D:                                  1.926     1.926   0.0% |
    FFT 2D:                                  3.004     3.004   0.0% |
   XC 3D grid:                              65.209    65.209   0.8% |
   vbar:                                     0.465     0.465   0.0% |
  Inner loop:                             4897.873   138.800   1.7% ||
   Energy and gradients:                   463.103    18.628   0.2% |
    Unitary gradients:                      37.768    37.768   0.5% |
    e/g grid calculations:                 406.707    26.230   0.3% |
     Apply hamiltonian:                    380.477   380.477   4.7% |-|
   Partial Hessian diagonalization:       2914.253     0.533   0.0% |
    FD Hessian vector product:            2911.092    86.214   1.1% |
     Energy and gradients:                 712.719    28.545   0.4% |
      Unitary gradients:                    59.051    59.051   0.7% |
      e/g grid calculations:               625.123    39.889   0.5% |
       Apply hamiltonian:                  585.234   585.234   7.2% |--|
     Unitary matrix:                         0.230     0.230   0.0% |
     Update Kohn-Sham energy:             2111.929     0.626   0.0% |
      Density:                             139.521     0.038   0.0% |
       Atomic density matrices:             33.017    33.017   0.4% |
       Mix:                                 81.486    81.486   1.0% |
       Multipole moments:                    3.129     3.129   0.0% |
       Pseudo density:                      21.851    21.802   0.3% |
        Symmetrize density:                  0.049     0.049   0.0% |
      Hamiltonian:                        1971.781     1.937   0.0% |
       Atomic:                               0.133     0.132   0.0% |
        XC Correction:                       0.002     0.002   0.0% |
       Calculate atomic Hamiltonians:        0.281     0.281   0.0% |
       Communicate:                         43.189    43.189   0.5% |
       Hartree integrate/restrict:          67.128    67.128   0.8% |
       New Kinetic Energy:                 221.862   221.862   2.7% ||
       Poisson:                            330.174    13.375   0.2% |
        Communicate from 1D:                62.555    62.555   0.8% |
        Communicate from 2D:                55.234    55.234   0.7% |
        Communicate to 1D:                  45.838    45.838   0.6% |
        Communicate to 2D:                  66.368    66.368   0.8% |
        FFT 1D:                             36.838    36.838   0.5% |
        FFT 2D:                             49.966    49.966   0.6% |
       XC 3D grid:                        1300.370  1300.370  16.1% |-----|
       vbar:                                 6.706     6.706   0.1% |
    Initial Krylov subspace:                 2.463     2.446   0.0% |
     Modified Gram-Schmidt:                  0.017     0.017   0.0% |
    Krylov subspace augmentation:            0.061     0.009   0.0% |
     Modified Gram-Schmidt:                  0.035     0.035   0.0% |
     New directions:                         0.018     0.018   0.0% |
    Preconditioner calculation:              0.073     0.073   0.0% |
    Rayleigh matrix diagonalization:         0.015     0.015   0.0% |
    Rayleigh matrix formation:               0.004     0.004   0.0% |
    Residual calculation:                    0.007     0.007   0.0% |
    Ritz vector calculation:                 0.005     0.005   0.0% |
   Unitary matrix:                           0.170     0.170   0.0% |
   Update Kohn-Sham energy:               1381.547     0.370   0.0% |
    Density:                                92.753     0.009   0.0% |
     Atomic density matrices:               22.996    22.996   0.3% |
     Mix:                                   54.069    54.069   0.7% |
     Multipole moments:                      1.983     1.983   0.0% |
     Pseudo density:                        13.695    13.689   0.2% |
      Symmetrize density:                    0.007     0.007   0.0% |
    Hamiltonian:                          1288.424     1.186   0.0% |
     Atomic:                                 0.096     0.095   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.244     0.244   0.0% |
     Communicate:                           28.059    28.059   0.3% |
     Hartree integrate/restrict:            43.757    43.757   0.5% |
     New Kinetic Energy:                   145.180   145.180   1.8% ||
     Poisson:                              216.500     8.479   0.1% |
      Communicate from 1D:                  41.924    41.924   0.5% |
      Communicate from 2D:                  36.139    36.139   0.4% |
      Communicate to 1D:                    29.918    29.918   0.4% |
      Communicate to 2D:                    44.940    44.940   0.6% |
      FFT 1D:                               23.284    23.284   0.3% |
      FFT 2D:                               31.816    31.816   0.4% |
     XC 3D grid:                           848.655   848.655  10.5% |---|
     vbar:                                   4.747     4.747   0.1% |
  LUMO gradient:                           212.756    82.447   1.0% |
   Apply hamiltonian:                      130.309   130.309   1.6% ||
  Orthonormalize:                           92.142     0.091   0.0% |
   Orthonormalize:                           0.459     0.000   0.0% |
    calc_s_matrix:                           0.072     0.072   0.0% |
    inverse-cholesky:                        0.113     0.113   0.0% |
    projections:                             0.002     0.002   0.0% |
    rotate_psi_s:                            0.272     0.272   0.0% |
   calc_s_matrix:                           18.129    18.129   0.2% |
   inverse-cholesky:                        27.353    27.353   0.3% |
   projections:                              0.433     0.433   0.0% |
   rotate_psi_s:                            45.676    45.676   0.6% |
 Hamiltonian:                                6.225     0.004   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:                               0.155     0.155   0.0% |
  Hartree integrate/restrict:                0.231     0.231   0.0% |
  New Kinetic Energy:                        0.631     0.631   0.0% |
  Poisson:                                   1.152     0.020   0.0% |
   Communicate from 1D:                      0.250     0.250   0.0% |
   Communicate from 2D:                      0.150     0.150   0.0% |
   Communicate to 1D:                        0.158     0.158   0.0% |
   Communicate to 2D:                        0.265     0.265   0.0% |
   FFT 1D:                                   0.137     0.137   0.0% |
   FFT 2D:                                   0.174     0.174   0.0% |
  XC 3D grid:                                4.022     4.022   0.0% |
  vbar:                                      0.030     0.030   0.0% |
 Inner loop:                                10.305     0.972   0.0% |
  Energy and gradients:                      2.397     0.062   0.0% |
   Unitary gradients:                        0.179     0.179   0.0% |
   e/g grid calculations:                    2.156     0.109   0.0% |
    Apply hamiltonian:                       2.047     2.047   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   6.936     0.001   0.0% |
   Density:                                  0.568     0.000   0.0% |
    Atomic density matrices:                 0.210     0.210   0.0% |
    Mix:                                     0.262     0.262   0.0% |
    Multipole moments:                       0.011     0.011   0.0% |
    Pseudo density:                          0.084     0.084   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              6.367     0.004   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:                             0.161     0.161   0.0% |
    Hartree integrate/restrict:              0.213     0.213   0.0% |
    New Kinetic Energy:                      0.715     0.715   0.0% |
    Poisson:                                 1.154     0.020   0.0% |
     Communicate from 1D:                    0.250     0.250   0.0% |
     Communicate from 2D:                    0.206     0.206   0.0% |
     Communicate to 1D:                      0.118     0.118   0.0% |
     Communicate to 2D:                      0.358     0.358   0.0% |
     FFT 1D:                                 0.084     0.084   0.0% |
     FFT 2D:                                 0.118     0.118   0.0% |
    XC 3D grid:                              4.091     4.091   0.1% |
    vbar:                                    0.028     0.028   0.0% |
 Orthonormalize:                             0.440     0.000   0.0% |
  Orthonormalize:                            0.440     0.000   0.0% |
   calc_s_matrix:                            0.052     0.052   0.0% |
   inverse-cholesky:                         0.138     0.138   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.248     0.248   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      19.908    19.908   0.2% |
-------------------------------------------------------------------
Total:                                              8078.792 100.0%

Memory usage: 4.45 GiB
Date: Fri Jul 14 18:26:36 2023
