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

User:   aes38@compute-30
Date:   Mon Jul 17 12:53:42 2023
Arch:   x86_64
Pid:    3007464
CWD:    /users/home/aes38/Rydberg/new/ethylene/pbe/fd/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,
                partial_diagonalizer: {'name': 'Davidson', 'logfile': 'davidson.txt', 'm': 20, 'cap_krylov': False, 'eps': 0.001, '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: 1974.10 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                             |  
 |            |                                                |  
 |            |                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 13:19:35   -23.865247  +0.58       c   -0.0000
iter:   2 13:34:18   -24.497634  +0.14       c   -0.0000
iter:   3 13:47:11   -24.826242  -0.70       c   -0.0000
iter:   4 13:55:53   -24.850983  -1.07       c   -0.0000
iter:   5 14:04:36   -24.866697  -0.59       c   +0.0000
iter:   6 14:13:18   -24.828975  +0.95       c   +0.0000
iter:   7 14:22:40   -24.803876  +1.26       c   +0.0000
iter:   8 14:31:37   -24.886736  -0.05       c   +0.0000
iter:   9 14:40:45   -24.892256  -0.95       c   +0.0000
iter:  10 14:49:20   -24.892605c -0.50       c   +0.0000
iter:  11 14:58:37   -24.879997  +0.51       c   +0.0000
iter:  12 15:07:30   -24.894751  -1.30       c   +0.0000
iter:  13 15:14:10   -24.894954  -1.14       c   +0.0000
iter:  14 15:36:46   -24.894356c -0.49       c   +0.0000
iter:  15 15:44:06   -24.882947  +0.47       c   +0.0000
iter:  16 15:50:48   -24.895546  -0.92       c   +0.0000
iter:  17 15:58:03   -24.896197  -2.70       c   +0.0000
iter:  18 16:15:32   -24.896066c -1.20       c   +0.0000
iter:  19 16:22:12   -24.896129c -1.18       c   +0.0000
iter:  20 16:28:25   -24.893664c -0.19       c   +0.0000
iter:  21 16:34:00   -24.896466c -2.39       c   +0.0000
iter:  22 16:34:42   -24.896495c -3.25       c   +0.0000
iter:  23 16:40:47   -24.896482c -1.98       c   +0.0000
iter:  24 16:46:52   -24.896043c -0.97       c   +0.0000
iter:  25 16:47:36   -24.896514c -2.31       c   +0.0000
iter:  26 16:48:19   -24.896539c -3.92       c   +0.0000
iter:  27 16:49:03   -24.896535c -2.70       c   +0.0000
iter:  28 16:49:46   -24.896537c -2.66       c   +0.0000
iter:  29 16:50:30   -24.896468c -1.72       c   +0.0000
iter:  30 16:51:13   -24.896549c -4.06       c   +0.0000
iter:  31 16:51:56   -24.896550c -4.22       c   +0.0000
iter:  32 16:57:49   -24.896549c -3.42       c   +0.0000
iter:  33 16:58:32   -24.896549c -3.22       c   +0.0000
iter:  34 16:59:16   -24.896544c -2.79       c   +0.0000
iter:  35 16:59:58   -24.896552c -4.79       c   +0.0000
iter:  36 17:00:42   -24.896552c -6.17       c   +0.0000
iter:  37 17:01:25   -24.896552c -4.40       c   +0.0000
iter:  38 17:02:08   -24.896551c -3.68       c   +0.0000
iter:  39 17:02:51   -24.896552c -4.95       c   +0.0000
iter:  40 17:03:34   -24.896552c -6.30       c   +0.0000
iter:  41 17:04:18   -24.896552c -5.20       c   +0.0000
iter:  42 17:05:01   -24.896552c -5.30       c   +0.0000
iter:  43 17:05:44   -24.896552c -4.40       c   +0.0000
iter:  44 17:06:27   -24.896552c -6.33       c   +0.0000
iter:  45 17:07:10   -24.896552c -7.35       c   +0.0000
iter:  46 17:07:53   -24.896552c -6.38       c   +0.0000
iter:  47 17:08:36   -24.896552c -5.86       c   +0.0000
iter:  48 17:09:19   -24.896552c -6.93       c   +0.0000
iter:  49 17:10:03   -24.896552c -7.26       c   +0.0000
iter:  50 17:10:46   -24.896552c -6.06       c   +0.0000
iter:  51 17:15:51   -24.896552c -5.26       c   +0.0000
iter:  52 17:21:08   -24.896552c -6.50       c   +0.0000
iter:  53 17:26:45   -24.896552c -5.07       c   +0.0000
iter:  54 17:31:47   -24.896552c -4.29       c   +0.0000
iter:  55 17:32:29   -24.896552c -6.06       c   +0.0000
iter:  56 17:33:13   -24.896552c -7.80c      c   +0.0000

Occupied states converged after 835 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  17:33:25  -14.446506     4.8e+00
iter:   2  17:33:41  -14.529581     3.5e+00
iter:   3  17:33:59  -14.718314     6.8e+00
iter:   4  17:34:17  -14.794580     3.0e+00
iter:   5  17:34:35  -14.785510     3.2e+00
iter:   6  17:34:53  -14.749909     1.9e+00
iter:   7  17:35:11  -14.723451     3.3e+00
iter:   8  17:35:29  -14.712442     2.6e+00
iter:   9  17:35:46  -14.738924     1.3e+00
iter:  10  17:36:04  -14.784399     1.4e+00
iter:  11  17:36:22  -14.822295     7.4e-01
iter:  12  17:36:39  -14.813838     6.5e-01
iter:  13  17:36:57  -14.815398     2.5e-01
iter:  14  17:37:14  -14.816445     5.3e-01
iter:  15  17:37:33  -14.819216     2.5e-01
iter:  16  17:37:51  -14.822439     9.8e-01
iter:  17  17:38:08  -14.819546     5.9e-01
iter:  18  17:38:26  -14.817653     1.9e-01
iter:  19  17:38:45  -14.818554     2.6e+00
iter:  20  17:39:02  -14.822723     1.3e-01
iter:  21  17:39:20  -14.824300     4.2e-02
iter:  22  17:39:38  -14.824667     2.2e-01
iter:  23  17:39:56  -14.822115     2.9e-01
iter:  24  17:40:13  -14.822313     1.2e-01
iter:  25  17:40:30  -14.823734     4.1e-01
iter:  26  17:40:48  -14.826006     8.1e-01
iter:  27  17:41:06  -14.826303     1.1e-01
iter:  28  17:41:24  -14.826784     2.2e-02
iter:  29  17:41:41  -14.826129     1.0e-01
iter:  30  17:41:59  -14.823128     4.2e-01
iter:  31  17:42:17  -14.819748     1.5e+00
iter:  32  17:42:34  -14.823363     8.6e-02
iter:  33  17:42:53  -14.825733     3.3e-02
iter:  34  17:43:11  -14.827806     1.3e-01
iter:  35  17:43:29  -14.827015     5.5e-02
iter:  36  17:43:47  -14.824775     2.3e+00
iter:  37  17:44:05  -14.825654     1.5e-01
iter:  38  17:44:22  -14.827172     2.9e-02
iter:  39  17:44:40  -14.828634     1.0e-01
iter:  40  17:44:58  -14.827601     1.1e-01
iter:  41  17:45:16  -14.825520     2.2e+00
iter:  42  17:45:33  -14.825530     5.5e-01
iter:  43  17:45:51  -14.827404     4.6e-01
iter:  44  17:46:09  -14.826619     8.7e-01
iter:  45  17:46:27  -14.828681     8.6e-01
iter:  46  17:46:45  -14.826154     9.2e-01
iter:  47  17:47:03  -14.820244     7.2e-01
iter:  48  17:47:21  -14.822651     6.7e-01
iter:  49  17:47:38  -14.822350     3.6e+00
iter:  50  17:47:56  -14.823637     6.5e-01
iter:  51  17:48:14  -14.827999     2.5e-01
iter:  52  17:48:32  -14.832320     1.0e-01
iter:  53  17:48:49  -14.830500     6.1e-01
iter:  54  17:49:07  -14.829795     3.3e-01
iter:  55  17:49:25  -14.830673     1.4e-01
iter:  56  17:49:43  -14.832000     1.6e-01
iter:  57  17:50:01  -14.830707     1.4e+00
iter:  58  17:50:19  -14.831187     2.2e-01
iter:  59  17:50:37  -14.831543     2.0e-01
iter:  60  17:50:55  -14.830455     2.8e-01
iter:  61  17:51:13  -14.827621     4.4e+00
iter:  62  17:51:30  -14.828913     3.4e-01
iter:  63  17:51:48  -14.830793     5.1e-02
iter:  64  17:52:06  -14.832290     1.2e-01
iter:  65  17:52:24  -14.831229     2.2e-01
iter:  66  17:52:42  -14.823865     1.0e+01
iter:  67  17:53:00  -14.828191     5.6e-01
iter:  68  17:53:17  -14.831038     4.8e-02
iter:  69  17:53:35  -14.832118     2.2e-02
iter:  70  17:53:53  -14.830900     1.6e+00
iter:  71  17:54:11  -14.829962     1.4e-01
iter:  72  17:54:29  -14.832490     3.3e-02
iter:  73  17:54:47  -14.833570     1.3e-01
iter:  74  17:55:04  -14.830806     4.5e-01
iter:  75  17:55:22  -14.831303     1.0e-01
iter:  76  17:55:40  -14.832248     7.9e-02
iter:  77  17:55:58  -14.832973     8.1e-02
iter:  78  17:56:16  -14.832704     1.5e+00
iter:  79  17:56:33  -14.831409     2.6e-01
iter:  80  17:56:51  -14.830548     1.1e-01
iter:  81  17:57:09  -14.829682     1.5e-01
iter:  82  17:57:27  -14.828136     2.2e+00
iter:  83  17:57:45  -14.829771     2.9e-01
iter:  84  17:58:02  -14.831729     1.4e-01
iter:  85  17:58:20  -14.830985     3.1e-01
iter:  86  17:58:38  -14.830227     1.0e+00
iter:  87  17:58:56  -14.823531     7.6e-01
iter:  88  17:59:14  -14.827220     2.0e-01
iter:  89  17:59:32  -14.829850     2.1e-01
iter:  90  17:59:49  -14.830921     2.6e-01
iter:  91  18:00:07  -14.825483     1.1e+01
iter:  92  18:00:25  -14.831246     1.7e-01
iter:  93  18:00:42  -14.831947     2.1e-02
iter:  94  18:00:59  -14.832561     4.2e-02
iter:  95  18:01:17  -14.831439     9.2e-02
iter:  96  18:01:34  -14.828221     6.4e+00
iter:  97  18:01:52  -14.830252     1.8e-01
iter:  98  18:02:10  -14.830996     3.1e-02
iter:  99  18:02:28  -14.831464     2.8e-02
iter: 100  18:02:46  -14.830844     4.2e-02

LUMO did not converged after 100 iterations

Converged after 56 iterations.

Dipole moment: (0.000018, -0.000012, -0.000025) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.151873)
   1 C  ( 0.000000,  0.000000, -0.151874)
   2 H  ( 0.000000,  0.000000,  0.005973)
   3 H  ( 0.000000,  0.000000,  0.005973)
   4 H  ( 0.000000,  0.000000,  0.005973)
   5 H  ( 0.000000,  0.000000,  0.005973)

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

Kinetic:        +33.713948
Potential:      -34.844862
External:        +0.000000
XC:             -23.854398
Entropy (-ST):   +0.000000
Local:           +0.088761
SIC:             +0.000000
--------------------------
Free energy:    -24.896552
Extrapolated:   -24.896552

Spin contamination: 0.952644 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.56988    1.00000    -23.40235    1.00000
    1    -17.33267    1.00000    -17.63785    1.00000
    2    -14.79883    1.00000    -14.92952    1.00000
    3    -13.75332    1.00000    -13.90251    1.00000
    4    -11.57300    1.00000    -11.59481    1.00000
    5     -1.95807    1.00000    -11.55978    1.00000
    6     -9.69277    0.00000     -5.14981    0.00000
    7     -3.67189    0.00000     -1.29243    0.00000
    8     -1.39670    0.00000     -0.59749    0.00000
    9     -1.07743    0.00000     -0.54413    0.00000
   10     -0.80590    0.00000     -0.13854    0.00000
   11     -0.34279    0.00000      0.26803    0.00000
   12     -0.14458    0.00000      0.45738    0.00000
   13     -0.13991    0.00000      0.58905    0.00000
   14     -0.07291    0.00000      0.61841    0.00000
   15      0.10008    0.00000      0.64855    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.798     1.798   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                25.332     0.052   0.0% |
 Atomic:                                     0.001     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.579     0.579   0.0% |
 Hartree integrate/restrict:                 0.841     0.841   0.0% |
 Poisson:                                    4.513     0.199   0.0% |
  Communicate from 1D:                       0.714     0.714   0.0% |
  Communicate from 2D:                       0.571     0.571   0.0% |
  Communicate to 1D:                         0.673     0.673   0.0% |
  Communicate to 2D:                         0.766     0.766   0.0% |
  FFT 1D:                                    0.612     0.612   0.0% |
  FFT 2D:                                    0.979     0.979   0.0% |
 XC 3D grid:                                19.229    19.229   0.1% |
 vbar:                                       0.117     0.117   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               18720.715    11.467   0.1% |
 Apply hamiltonian:                         12.082    12.082   0.1% |
 Density:                                    0.728     0.000   0.0% |
  Atomic density matrices:                   0.079     0.079   0.0% |
  Mix:                                       0.537     0.537   0.0% |
  Multipole moments:                         0.023     0.023   0.0% |
  Pseudo density:                            0.088     0.088   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               18666.881   124.637   0.7% |
  Apply hamiltonian:                        10.256    10.256   0.1% |
  Density:                                   2.843     0.000   0.0% |
   Atomic density matrices:                  0.129     0.129   0.0% |
   Mix:                                      2.258     2.258   0.0% |
   Multipole moments:                        0.141     0.141   0.0% |
   Pseudo density:                           0.315     0.315   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   2947.345  2947.345  15.7% |-----|
  Hamiltonian:                              39.217     0.031   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:                              0.862     0.862   0.0% |
   Hartree integrate/restrict:               1.179     1.179   0.0% |
   New Kinetic Energy:                       3.952     3.952   0.0% |
   Poisson:                                  6.913     0.301   0.0% |
    Communicate from 1D:                     1.013     1.013   0.0% |
    Communicate from 2D:                     0.988     0.988   0.0% |
    Communicate to 1D:                       0.970     0.970   0.0% |
    Communicate to 2D:                       1.289     1.289   0.0% |
    FFT 1D:                                  1.004     1.004   0.0% |
    FFT 2D:                                  1.348     1.348   0.0% |
   XC 3D grid:                              26.128    26.128   0.1% |
   vbar:                                     0.149     0.149   0.0% |
  Inner loop:                            15239.889    81.204   0.4% |
   Energy and gradients:                   596.137     4.981   0.0% |
    Unitary gradients:                      31.021    31.021   0.2% |
    e/g grid calculations:                 560.134    14.847   0.1% |
     Apply hamiltonian:                    545.287   545.287   2.9% ||
   Partial Hessian diagonalization:      12164.493     0.625   0.0% |
    FD Hessian vector product:           12152.796   147.376   0.8% |
     Energy and gradients:                2397.861    20.276   0.1% |
      Unitary gradients:                   123.813   123.813   0.7% |
      e/g grid calculations:              2253.772    59.369   0.3% |
       Apply hamiltonian:                 2194.403  2194.403  11.7% |----|
     Unitary matrix:                         1.205     1.205   0.0% |
     Update Kohn-Sham energy:             9606.354     1.804   0.0% |
      Density:                             530.814     0.055   0.0% |
       Atomic density matrices:             54.027    54.027   0.3% |
       Mix:                                385.282   385.282   2.1% ||
       Multipole moments:                   22.574    22.574   0.1% |
       Pseudo density:                      68.877    68.689   0.4% |
        Symmetrize density:                  0.188     0.188   0.0% |
      Hamiltonian:                        9073.736    10.027   0.1% |
       Atomic:                               0.705     0.683   0.0% |
        XC Correction:                       0.021     0.021   0.0% |
       Calculate atomic Hamiltonians:        1.436     1.436   0.0% |
       Communicate:                        199.938   199.938   1.1% |
       Hartree integrate/restrict:         275.019   275.019   1.5% ||
       New Kinetic Energy:                 847.369   847.369   4.5% |-|
       Poisson:                           1391.808    53.729   0.3% |
        Communicate from 1D:               223.390   223.390   1.2% |
        Communicate from 2D:               212.606   212.606   1.1% |
        Communicate to 1D:                 190.519   190.519   1.0% |
        Communicate to 2D:                 243.254   243.254   1.3% ||
        FFT 1D:                            186.758   186.758   1.0% |
        FFT 2D:                            281.552   281.552   1.5% ||
       XC 3D grid:                        6321.879  6321.879  33.7% |------------|
       vbar:                                25.555    25.555   0.1% |
    Initial Krylov subspace:                10.018    10.000   0.1% |
     Modified Gram-Schmidt:                  0.018     0.018   0.0% |
    Krylov subspace augmentation:            0.708     0.099   0.0% |
     Modified Gram-Schmidt:                  0.571     0.571   0.0% |
     New directions:                         0.038     0.038   0.0% |
    Preconditioner calculation:              0.189     0.189   0.0% |
    Rayleigh matrix diagonalization:         0.126     0.126   0.0% |
    Rayleigh matrix formation:               0.009     0.009   0.0% |
    Residual calculation:                    0.013     0.013   0.0% |
    Ritz vector calculation:                 0.009     0.009   0.0% |
   Unitary matrix:                           0.093     0.093   0.0% |
   Update Kohn-Sham energy:               2397.962     0.510   0.0% |
    Density:                               132.098     0.007   0.0% |
     Atomic density matrices:               13.057    13.057   0.1% |
     Mix:                                   96.310    96.310   0.5% |
     Multipole moments:                      5.731     5.731   0.0% |
     Pseudo density:                        16.992    16.988   0.1% |
      Symmetrize density:                    0.004     0.004   0.0% |
    Hamiltonian:                          2265.355     2.221   0.0% |
     Atomic:                                 0.146     0.146   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.404     0.404   0.0% |
     Communicate:                           49.499    49.499   0.3% |
     Hartree integrate/restrict:            68.493    68.493   0.4% |
     New Kinetic Energy:                   211.487   211.487   1.1% |
     Poisson:                              347.738    13.320   0.1% |
      Communicate from 1D:                  56.216    56.216   0.3% |
      Communicate from 2D:                  53.468    53.468   0.3% |
      Communicate to 1D:                    47.605    47.605   0.3% |
      Communicate to 2D:                    61.402    61.402   0.3% |
      FFT 1D:                               46.316    46.316   0.2% |
      FFT 2D:                               69.410    69.410   0.4% |
     XC 3D grid:                          1578.930  1578.930   8.4% |--|
     vbar:                                   6.438     6.438   0.0% |
  LUMO gradient:                           244.557    53.103   0.3% |
   Apply hamiltonian:                      191.454   191.454   1.0% |
  Orthonormalize:                           58.137     0.094   0.0% |
   Orthonormalize:                           0.472     0.000   0.0% |
    calc_s_matrix:                           0.110     0.110   0.0% |
    inverse-cholesky:                        0.135     0.135   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.225     0.225   0.0% |
   calc_s_matrix:                           12.867    12.867   0.1% |
   inverse-cholesky:                        19.112    19.112   0.1% |
   projections:                              0.607     0.607   0.0% |
   rotate_psi_s:                            24.985    24.985   0.1% |
 Hamiltonian:                               12.149     0.030   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:                               0.278     0.278   0.0% |
  Hartree integrate/restrict:                0.445     0.445   0.0% |
  New Kinetic Energy:                        1.133     1.133   0.0% |
  Poisson:                                   2.155     0.140   0.0% |
   Communicate from 1D:                      0.367     0.367   0.0% |
   Communicate from 2D:                      0.289     0.289   0.0% |
   Communicate to 1D:                        0.291     0.291   0.0% |
   Communicate to 2D:                        0.344     0.344   0.0% |
   FFT 1D:                                   0.298     0.298   0.0% |
   FFT 2D:                                   0.424     0.424   0.0% |
  XC 3D grid:                                8.070     8.070   0.0% |
  vbar:                                      0.036     0.036   0.0% |
 Inner loop:                                16.898     0.748   0.0% |
  Energy and gradients:                      3.336     0.013   0.0% |
   Unitary gradients:                        0.152     0.152   0.0% |
   e/g grid calculations:                    3.171     0.115   0.0% |
    Apply hamiltonian:                       3.056     3.056   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                  12.814     0.001   0.0% |
   Density:                                  0.786     0.000   0.0% |
    Atomic density matrices:                 0.107     0.107   0.0% |
    Mix:                                     0.504     0.504   0.0% |
    Multipole moments:                       0.063     0.063   0.0% |
    Pseudo density:                          0.111     0.111   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             12.027     0.024   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.027     0.027   0.0% |
    Communicate:                             0.255     0.255   0.0% |
    Hartree integrate/restrict:              0.412     0.412   0.0% |
    New Kinetic Energy:                      1.198     1.198   0.0% |
    Poisson:                                 1.794     0.040   0.0% |
     Communicate from 1D:                    0.334     0.334   0.0% |
     Communicate from 2D:                    0.235     0.235   0.0% |
     Communicate to 1D:                      0.266     0.266   0.0% |
     Communicate to 2D:                      0.340     0.340   0.0% |
     FFT 1D:                                 0.255     0.255   0.0% |
     FFT 2D:                                 0.324     0.324   0.0% |
    XC 3D grid:                              8.285     8.285   0.0% |
    vbar:                                    0.032     0.032   0.0% |
 Orthonormalize:                             0.509     0.000   0.0% |
  Orthonormalize:                            0.509     0.000   0.0% |
   calc_s_matrix:                            0.088     0.088   0.0% |
   inverse-cholesky:                         0.251     0.251   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.170     0.170   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      34.315    34.315   0.2% |
-------------------------------------------------------------------
Total:                                             18782.162 100.0%

Memory usage: 2.06 GiB
Date: Mon Jul 17 18:03:12 2023
