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

User:   aes38@compute-30
Date:   Mon Jul 17 13:04:00 2023
Arch:   x86_64
Pid:    3007435
CWD:    /users/home/aes38/Rydberg/new/ammonia/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': 10, 'cap_krylov': False, 'eps': 0.001, 'h': 0.001, 'sp_order': 1},
                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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # Using partial waves for N 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: -1519.191991  # 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: 1780.83 MiB
  Calculator: 245.79 MiB
    Density: 92.35 MiB
      Arrays: 91.98 MiB
      Localized functions: 0.38 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.37 MiB
      Arrays: 68.34 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 85.07 MiB
      Arrays psit_nG: 72.15 MiB
      Eigensolver: 12.88 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

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

Number of atoms: 4
Number of atomic orbitals: 7
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .----------------------------------------------------.  
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 |            |                   N                                |  
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 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

 MOM reference orbitals initialized.

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 13:16:26   -11.675567  +1.05       c   +0.0000
iter:   2 13:24:17   -12.726507  +0.61       c   -0.0000
iter:   3 13:31:47   -13.237952  -0.22       c   -0.0000
iter:   4 13:37:58   -13.283487  -0.89       c   -0.0000
iter:   5 13:42:00   -13.303460  -0.66       c   -0.0000
iter:   6 13:46:01   -13.302575  +0.12       c   -0.0000
iter:   7 13:49:59   -13.319063  -0.05       c   -0.0000
iter:   8 13:54:29   -13.322498  -0.13       c   -0.0000
iter:   9 13:58:23   -13.322436c +0.00       c   -0.0000
iter:  10 14:01:06   -13.325333c -1.52       c   -0.0000
iter:  11 14:03:50   -13.325473c -1.82       c   -0.0000
iter:  12 14:06:34   -13.325456c -1.27       c   -0.0000
iter:  13 14:09:17   -13.324672c -0.46       c   -0.0000
iter:  14 14:10:00   -13.325645c -2.32       c   -0.0000
iter:  15 14:10:45   -13.325669c -3.04       c   -0.0000
iter:  16 14:13:30   -13.325675c -2.53       c   -0.0000
iter:  17 14:16:16   -13.325577c -1.41       c   -0.0000
iter:  18 14:17:00   -13.325682c -2.73       c   -0.0000
iter:  19 14:17:44   -13.325689c -3.58       c   -0.0000
iter:  20 14:19:52   -13.325690c -3.40       c   -0.0000
iter:  21 14:22:04   -13.325688c -2.89       c   -0.0000
iter:  22 14:22:46   -13.325688c -2.81       c   -0.0000
iter:  23 14:23:31   -13.325692c -4.65       c   -0.0000
iter:  24 14:24:14   -13.325692c -5.67       c   -0.0000
iter:  25 14:24:59   -13.325692c -4.17       c   -0.0000
iter:  26 14:25:43   -13.325692c -3.77       c   -0.0000
iter:  27 14:26:25   -13.325692c -5.06       c   -0.0000
iter:  28 14:27:08   -13.325692c -5.81       c   -0.0000
iter:  29 14:27:52   -13.325692c -5.36       c   -0.0000
iter:  30 14:28:35   -13.325692c -5.19       c   -0.0000
iter:  31 14:29:16   -13.325692c -4.76       c   -0.0000
iter:  32 14:30:00   -13.325692c -6.23       c   -0.0000
iter:  33 14:30:43   -13.325692c -6.13       c   -0.0000
iter:  34 14:31:27   -13.325692c -5.37       c   -0.0000
iter:  35 14:33:38   -13.325692c -4.99       c   -0.0000
iter:  36 14:34:21   -13.325692c -4.80       c   -0.0000
iter:  37 14:35:06   -13.325692c -5.22       c   -0.0000
iter:  38 14:37:15   -13.325692c -5.46       c   -0.0000
iter:  39 14:39:25   -13.325692c -4.68       c   -0.0000
iter:  40 14:40:08   -13.325692c -3.64       c   -0.0000
iter:  41 14:40:51   -13.325692c -6.00       c   -0.0000
iter:  42 14:41:33   -13.325692c -6.62       c   -0.0000
iter:  43 14:42:18   -13.325692c -6.23       c   -0.0000
iter:  44 14:43:01   -13.325692c -4.98       c   -0.0000
iter:  45 14:45:09   -13.325692c -5.08       c   -0.0000
iter:  46 14:45:54   -13.325692c -5.31       c   -0.0000
iter:  47 14:48:03   -13.325692c -5.04       c   -0.0000
iter:  48 14:48:45   -13.325692c -4.87       c   -0.0000
iter:  49 14:50:55   -13.325692c -5.28       c   -0.0000
iter:  50 14:51:39   -13.325692c -5.06       c   -0.0000
iter:  51 14:53:47   -13.325692c -4.82       c   -0.0000
iter:  52 14:55:56   -13.325692c -6.02       c   -0.0000
iter:  53 14:56:39   -13.325692c -4.85       c   -0.0000
iter:  54 14:57:22   -13.325692c -5.68       c   -0.0000
iter:  55 14:58:03   -13.325692c -6.24       c   -0.0000
iter:  56 15:00:12   -13.325692c -3.61       c   -0.0000
iter:  57 15:02:21   -13.325692c -5.00       c   -0.0000
iter:  58 15:03:04   -13.325692c -5.49       c   -0.0000
iter:  59 15:03:47   -13.325692c -5.64       c   -0.0000
iter:  60 15:06:31   -13.325689c -2.87       c   -0.0000
iter:  61 15:09:15   -13.325692c -4.58       c   -0.0000
iter:  62 15:09:58   -13.325692c -5.91       c   -0.0000
iter:  63 15:14:25   -13.321309  +0.19       c   -0.0000
iter:  64 15:18:53   -13.325692  -4.46       c   -0.0000
iter:  65 15:19:37   -13.325692  -4.94       c   -0.0000
iter:  66 15:22:20   -13.325689c -2.85       c   -0.0000
iter:  67 15:25:02   -13.325692c -5.78       c   -0.0000
iter:  68 15:25:46   -13.325692c -5.28       c   -0.0000
iter:  69 15:29:40   -13.325636c -1.67       c   -0.0000
iter:  70 15:33:35   -13.325692c -4.10       c   -0.0000
iter:  71 15:36:20   -13.325692c -6.53       c   -0.0000
iter:  72 15:38:30   -13.325692c -6.04       c   -0.0000
iter:  73 15:41:15   -13.325692c -5.06       c   -0.0000
iter:  74 15:44:00   -13.325692c -4.80       c   -0.0000
iter:  75 15:46:09   -13.325692c -4.61       c   -0.0000
iter:  76 15:46:53   -13.325692c -5.86       c   -0.0000
iter:  77 15:47:38   -13.325692c -7.53c      c   -0.0000

Occupied states converged after 444 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:47:51  -10.913726     3.7e+00
iter:   2  15:48:08  -10.961019     2.1e+00
iter:   3  15:48:28  -11.101062     3.9e+00
iter:   4  15:48:48  -11.144486     1.2e+01
iter:   5  15:49:07  -11.168683     8.2e+00
iter:   6  15:49:27  -11.146238     8.1e+01
iter:   7  15:49:47  -11.124095     6.1e+01
iter:   8  15:50:07  -11.138807     2.1e+01
iter:   9  15:50:27  -11.136296     2.0e+01
iter:  10  15:50:46  -11.144294     4.6e+00
iter:  11  15:51:06  -11.141110     4.5e+01
iter:  12  15:51:26  -11.168211     2.3e+01
iter:  13  15:51:46  -11.137972     1.6e+02
iter:  14  15:52:06  -11.193109     3.2e+01
iter:  15  15:52:25  -11.204801     1.5e+01
iter:  16  15:52:45  -11.189209     3.2e+01
iter:  17  15:53:06  -11.070113     2.7e+02
iter:  18  15:53:25  -11.181020     2.7e+01
iter:  19  15:53:45  -11.199310     1.1e+00
iter:  20  15:54:05  -11.191205     3.7e+01
iter:  21  15:54:25  -11.192871     3.1e+01
iter:  22  15:54:44  -11.117021     2.1e+02
iter:  23  15:55:05  -11.201690     3.7e+00
iter:  24  15:55:25  -11.205671     3.5e-01
iter:  25  15:55:44  -11.209453     2.8e+00
iter:  26  15:56:03  -11.207654     4.9e+00
iter:  27  15:56:23  -11.135583     1.6e+02
iter:  28  15:56:42  -11.197248     1.8e+01
iter:  29  15:57:02  -11.207073     5.1e+00
iter:  30  15:57:22  -11.197827     2.6e+01
iter:  31  15:57:41  -11.199691     2.1e+01
iter:  32  15:58:01  -11.201784     4.1e+00
iter:  33  15:58:21  -11.207807     7.7e-01
iter:  34  15:58:40  -11.210403     1.6e+00
iter:  35  15:59:00  -11.205846     1.2e+01
iter:  36  15:59:19  -11.209549     2.3e+00
iter:  37  15:59:38  -11.211094     4.5e-01
iter:  38  15:59:57  -11.209406     1.7e+00
iter:  39  16:00:16  -11.209696     2.0e+00
iter:  40  16:00:37  -11.189889     4.9e+01
iter:  41  16:00:56  -11.210838     4.3e-01
iter:  42  16:01:16  -11.212013     5.1e-02
iter:  43  16:01:36  -11.213069     2.6e-01
iter:  44  16:01:56  -11.208915     8.4e+00
iter:  45  16:02:16  -11.210579     1.0e+00
iter:  46  16:02:36  -11.211777     1.3e-01
iter:  47  16:02:55  -11.212179     2.2e-01
iter:  48  16:03:16  -11.198914     3.5e+01
iter:  49  16:03:34  -11.211680     2.0e+00
iter:  50  16:03:52  -11.212667     1.9e-01
iter:  51  16:04:12  -11.212276     1.6e+00
iter:  52  16:04:31  -11.211421     2.2e+00
iter:  53  16:04:52  -11.202214     2.3e+01
iter:  54  16:05:11  -11.209331     2.5e+00
iter:  55  16:05:29  -11.211013     1.4e-01
iter:  56  16:05:48  -11.210867     6.5e-01
iter:  57  16:06:09  -11.209503     5.4e+00
iter:  58  16:06:27  -11.210142     2.6e+00
iter:  59  16:06:46  -11.211090     9.8e-01
iter:  60  16:07:06  -11.211149     1.4e+00
iter:  61  16:07:26  -11.204317     1.5e+01
iter:  62  16:07:46  -11.208797     3.4e+00
iter:  63  16:08:05  -11.210793     9.5e-01
iter:  64  16:08:25  -11.211607     3.9e-01
iter:  65  16:08:46  -11.211220     8.2e-01
iter:  66  16:09:06  -11.211030     3.3e-01
iter:  67  16:09:25  -11.206151     1.1e+01
iter:  68  16:09:46  -11.199223     2.6e+01
iter:  69  16:10:06  -11.210943     4.4e-01
iter:  70  16:10:25  -11.211585     1.8e-01
iter:  71  16:10:45  -11.211580     1.2e+00
iter:  72  16:11:04  -11.210553     2.8e+00
iter:  73  16:11:23  -11.211179     7.0e-01
iter:  74  16:11:43  -11.211422     1.2e-01
iter:  75  16:12:02  -11.211108     3.1e-01
iter:  76  16:12:22  -11.210851     1.4e+00
iter:  77  16:12:40  -11.209103     3.7e+00
iter:  78  16:13:00  -11.210979     1.2e-01
iter:  79  16:13:20  -11.211206     4.7e-02
iter:  80  16:13:40  -11.211253     2.5e-01
iter:  81  16:13:58  -11.210732     9.0e-01
iter:  82  16:14:18  -11.210688     2.6e-01
iter:  83  16:14:38  -11.210736     6.3e-02
iter:  84  16:14:58  -11.210674     4.7e-01
iter:  85  16:15:18  -11.210869     6.3e-02
iter:  86  16:15:38  -11.210939     3.0e-02
iter:  87  16:15:58  -11.210962     4.1e-02
iter:  88  16:16:15  -11.210449     1.3e+00
iter:  89  16:16:33  -11.210952     6.5e-02
iter:  90  16:16:53  -11.210997     8.0e-03
iter:  91  16:17:13  -11.210940     9.1e-02
iter:  92  16:17:33  -11.210819     1.5e-01
iter:  93  16:17:53  -11.210297     1.1e+00
iter:  94  16:18:12  -11.210015     8.6e-01
iter:  95  16:18:31  -11.210608     5.3e-02
iter:  96  16:18:51  -11.210732     4.8e-02
iter:  97  16:19:12  -11.210674     1.5e-01
iter:  98  16:19:32  -11.210305     7.4e-01
iter:  99  16:19:52  -11.210582     1.1e-01
iter: 100  16:20:12  -11.210734     2.5e-02

LUMO did not converged after 100 iterations

Converged after 77 iterations.

Dipole moment: (0.000058, 0.000104, 0.258256) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.389287)
   1 H  ( 0.000000,  0.000000,  0.003004)
   2 H  ( 0.000000,  0.000000,  0.003011)
   3 H  ( 0.000000,  0.000000,  0.003008)

Energy contributions relative to reference atoms: (reference = -1519.191991)

Kinetic:        +19.844090
Potential:      -20.437855
External:        +0.000000
XC:             -12.976304
Entropy (-ST):   +0.000000
Local:           +0.244431
SIC:             +0.000000
--------------------------
Free energy:    -13.325637
Extrapolated:   -13.325637

Spin contamination: 0.911287 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.12906    1.00000    -26.06170    1.00000
    1    -15.23559    1.00000    -15.51688    1.00000
    2    -15.23529    1.00000    -15.51678    1.00000
    3     -2.55499    1.00000    -12.77832    1.00000
    4     -9.49421    0.00000     -1.80426    0.00000
    5     -1.01355    0.00000     -0.04570    0.00000
    6     -1.01337    0.00000     -0.04540    0.00000
    7     -0.54212    0.00000      0.13395    0.00000
    8     -0.09486    0.00000      0.41617    0.00000
    9     -0.02377    0.00000      0.57254    0.00000
   10     -0.01523    0.00000      0.58839    0.00000
   11      0.20021    0.00000      0.71197    0.00000
   12      0.20502    0.00000      0.74181    0.00000
   13      0.27438    0.00000      0.74756    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.611     1.611   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                25.072     0.050   0.0% |
 Atomic:                                     0.305     0.305   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.050     0.050   0.0% |
 Communicate:                                0.192     0.192   0.0% |
 Hartree integrate/restrict:                 0.954     0.954   0.0% |
 Poisson:                                    4.505     0.205   0.0% |
  Communicate from 1D:                       0.728     0.728   0.0% |
  Communicate from 2D:                       0.645     0.645   0.0% |
  Communicate to 1D:                         0.716     0.716   0.0% |
  Communicate to 2D:                         0.732     0.732   0.0% |
  FFT 1D:                                    0.499     0.499   0.0% |
  FFT 2D:                                    0.980     0.980   0.0% |
 XC 3D grid:                                18.928    18.928   0.1% |
 vbar:                                       0.089     0.089   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               12706.669    16.665   0.1% |
 Apply hamiltonian:                         11.200    11.200   0.1% |
 Density:                                    0.700     0.000   0.0% |
  Atomic density matrices:                   0.050     0.050   0.0% |
  Mix:                                       0.560     0.560   0.0% |
  Multipole moments:                         0.027     0.027   0.0% |
  Pseudo density:                            0.062     0.062   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               12510.553   162.587   1.3% ||
  Apply hamiltonian:                        55.120    55.120   0.4% |
  Density:                                  14.206     0.001   0.0% |
   Atomic density matrices:                  0.346     0.346   0.0% |
   Mix:                                     11.535    11.535   0.1% |
   Multipole moments:                        0.611     0.611   0.0% |
   Pseudo density:                           1.713     1.713   0.0% |
    Symmetrize density:                      0.001     0.001   0.0% |
  Get Search Direction:                   3836.719  3836.719  30.1% |-----------|
  Hamiltonian:                             228.592     0.327   0.0% |
   Atomic:                                   2.471     2.471   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.601     0.601   0.0% |
   Communicate:                              2.238     2.238   0.0% |
   Hartree integrate/restrict:               7.661     7.661   0.1% |
   New Kinetic Energy:                      16.299    16.299   0.1% |
   Poisson:                                 38.125     1.698   0.0% |
    Communicate from 1D:                     5.752     5.752   0.0% |
    Communicate from 2D:                     5.885     5.885   0.0% |
    Communicate to 1D:                       5.754     5.754   0.0% |
    Communicate to 2D:                       6.400     6.400   0.1% |
    FFT 1D:                                  3.998     3.998   0.0% |
    FFT 2D:                                  8.639     8.639   0.1% |
   XC 3D grid:                             160.152   160.152   1.3% ||
   vbar:                                     0.718     0.718   0.0% |
  Inner loop:                             7852.107   101.690   0.8% |
   Energy and gradients:                   618.464     7.454   0.1% |
    Unitary gradients:                      40.435    40.435   0.3% |
    e/g grid calculations:                 570.575    12.400   0.1% |
     Apply hamiltonian:                    558.175   558.175   4.4% |-|
   Partial Hessian diagonalization:       4553.871     0.326   0.0% |
    FD Hessian vector product:            4550.497    63.379   0.5% |
     Energy and gradients:                 853.884    10.416   0.1% |
      Unitary gradients:                    54.721    54.721   0.4% |
      e/g grid calculations:               788.747    16.863   0.1% |
       Apply hamiltonian:                  771.885   771.885   6.0% |-|
     Unitary matrix:                         0.188     0.188   0.0% |
     Update Kohn-Sham energy:             3633.046     7.269   0.1% |
      Density:                             186.760     0.072   0.0% |
       Atomic density matrices:              5.807     5.807   0.0% |
       Mix:                                152.021   152.021   1.2% |
       Multipole moments:                    7.315     7.315   0.1% |
       Pseudo density:                      21.545    21.517   0.2% |
        Symmetrize density:                  0.027     0.027   0.0% |
      Hamiltonian:                        3439.017     3.947   0.0% |
       Atomic:                              36.061    36.060   0.3% |
        XC Correction:                       0.001     0.001   0.0% |
       Calculate atomic Hamiltonians:        9.438     9.438   0.1% |
       Communicate:                         31.771    31.771   0.2% |
       Hartree integrate/restrict:         110.782   110.782   0.9% |
       New Kinetic Energy:                 233.130   233.130   1.8% ||
       Poisson:                            525.439    23.285   0.2% |
        Communicate from 1D:                85.131    85.131   0.7% |
        Communicate from 2D:                78.971    78.971   0.6% |
        Communicate to 1D:                  74.645    74.645   0.6% |
        Communicate to 2D:                  83.297    83.297   0.7% |
        FFT 1D:                             57.437    57.437   0.4% |
        FFT 2D:                            122.674   122.674   1.0% |
       XC 3D grid:                        2478.175  2478.175  19.4% |-------|
       vbar:                                10.274    10.274   0.1% |
    Initial Krylov subspace:                 2.947     2.936   0.0% |
     Modified Gram-Schmidt:                  0.011     0.011   0.0% |
    Krylov subspace augmentation:            0.054     0.005   0.0% |
     Modified Gram-Schmidt:                  0.046     0.046   0.0% |
     New directions:                         0.003     0.003   0.0% |
    Preconditioner calculation:              0.019     0.019   0.0% |
    Rayleigh matrix diagonalization:         0.015     0.015   0.0% |
    Rayleigh matrix formation:               0.004     0.004   0.0% |
    Residual calculation:                    0.005     0.005   0.0% |
    Ritz vector calculation:                 0.004     0.004   0.0% |
   Unitary matrix:                           0.172     0.172   0.0% |
   Update Kohn-Sham energy:               2577.910     5.208   0.0% |
    Density:                               134.027     0.028   0.0% |
     Atomic density matrices:                4.654     4.654   0.0% |
     Mix:                                  108.184   108.184   0.8% |
     Multipole moments:                      5.605     5.605   0.0% |
     Pseudo density:                        15.556    15.552   0.1% |
      Symmetrize density:                    0.004     0.004   0.0% |
    Hamiltonian:                          2438.675     2.536   0.0% |
     Atomic:                                25.744    25.743   0.2% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          6.331     6.331   0.0% |
     Communicate:                           23.114    23.114   0.2% |
     Hartree integrate/restrict:            77.502    77.502   0.6% |
     New Kinetic Energy:                   165.628   165.628   1.3% ||
     Poisson:                              373.851    16.290   0.1% |
      Communicate from 1D:                  59.473    59.473   0.5% |
      Communicate from 2D:                  57.019    57.019   0.4% |
      Communicate to 1D:                    53.288    53.288   0.4% |
      Communicate to 2D:                    58.300    58.300   0.5% |
      FFT 1D:                               41.136    41.136   0.3% |
      FFT 2D:                               88.345    88.345   0.7% |
     XC 3D grid:                          1756.864  1756.864  13.8% |-----|
     vbar:                                   7.106     7.106   0.1% |
  LUMO gradient:                           292.427    68.000   0.5% |
   Apply hamiltonian:                      224.427   224.427   1.8% ||
  Orthonormalize:                           68.794     0.174   0.0% |
   Orthonormalize:                           0.418     0.021   0.0% |
    calc_s_matrix:                           0.114     0.114   0.0% |
    inverse-cholesky:                        0.057     0.057   0.0% |
    projections:                             0.033     0.033   0.0% |
    rotate_psi_s:                            0.194     0.194   0.0% |
   calc_s_matrix:                           15.808    15.808   0.1% |
   inverse-cholesky:                        12.616    12.616   0.1% |
   projections:                             11.893    11.893   0.1% |
   rotate_psi_s:                            27.884    27.884   0.2% |
 Hamiltonian:                               11.696     0.024   0.0% |
  Atomic:                                    0.116     0.116   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.022     0.022   0.0% |
  Communicate:                               0.138     0.138   0.0% |
  Hartree integrate/restrict:                0.421     0.421   0.0% |
  New Kinetic Energy:                        0.924     0.924   0.0% |
  Poisson:                                   1.765     0.061   0.0% |
   Communicate from 1D:                      0.285     0.285   0.0% |
   Communicate from 2D:                      0.270     0.270   0.0% |
   Communicate to 1D:                        0.263     0.263   0.0% |
   Communicate to 2D:                        0.278     0.278   0.0% |
   FFT 1D:                                   0.216     0.216   0.0% |
   FFT 2D:                                   0.393     0.393   0.0% |
  XC 3D grid:                                8.254     8.254   0.1% |
  vbar:                                      0.032     0.032   0.0% |
 Inner loop:                               155.471     1.549   0.0% |
  Energy and gradients:                      9.271     0.126   0.0% |
   Unitary gradients:                        0.523     0.523   0.0% |
   e/g grid calculations:                    8.622     0.139   0.0% |
    Apply hamiltonian:                       8.483     8.483   0.1% |
  Partial Hessian diagonalization:         103.427     0.026   0.0% |
   FD Hessian vector product:              103.314     1.388   0.0% |
    Energy and gradients:                   20.395     0.056   0.0% |
     Unitary gradients:                      1.374     1.374   0.0% |
     e/g grid calculations:                 18.965     0.383   0.0% |
      Apply hamiltonian:                    18.582    18.582   0.1% |
    Unitary matrix:                          0.002     0.002   0.0% |
    Update Kohn-Sham energy:                81.528     0.205   0.0% |
     Density:                                4.269     0.000   0.0% |
      Atomic density matrices:               0.210     0.210   0.0% |
      Mix:                                   3.431     3.431   0.0% |
      Multipole moments:                     0.166     0.166   0.0% |
      Pseudo density:                        0.462     0.462   0.0% |
       Symmetrize density:                   0.000     0.000   0.0% |
     Hamiltonian:                           77.054     0.104   0.0% |
      Atomic:                                0.755     0.755   0.0% |
       XC Correction:                        0.000     0.000   0.0% |
      Calculate atomic Hamiltonians:         0.187     0.187   0.0% |
      Communicate:                           0.806     0.806   0.0% |
      Hartree integrate/restrict:            2.557     2.557   0.0% |
      New Kinetic Energy:                    5.543     5.543   0.0% |
      Poisson:                              11.588     0.567   0.0% |
       Communicate from 1D:                  1.728     1.728   0.0% |
       Communicate from 2D:                  1.863     1.863   0.0% |
       Communicate to 1D:                    1.561     1.561   0.0% |
       Communicate to 2D:                    1.790     1.790   0.0% |
       FFT 1D:                               1.248     1.248   0.0% |
       FFT 2D:                               2.831     2.831   0.0% |
      XC 3D grid:                           55.266    55.266   0.4% |
      vbar:                                  0.248     0.248   0.0% |
   Initial Krylov subspace:                  0.086     0.086   0.0% |
    Modified Gram-Schmidt:                   0.000     0.000   0.0% |
   Krylov subspace augmentation:             0.001     0.000   0.0% |
    Modified Gram-Schmidt:                   0.001     0.001   0.0% |
    New directions:                          0.000     0.000   0.0% |
   Preconditioner calculation:               0.001     0.001   0.0% |
   Rayleigh matrix diagonalization:          0.000     0.000   0.0% |
   Rayleigh matrix formation:                0.000     0.000   0.0% |
   Residual calculation:                     0.000     0.000   0.0% |
   Ritz vector calculation:                  0.000     0.000   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                  41.222     0.084   0.0% |
   Density:                                  2.162     0.000   0.0% |
    Atomic density matrices:                 0.078     0.078   0.0% |
    Mix:                                     1.717     1.717   0.0% |
    Multipole moments:                       0.108     0.108   0.0% |
    Pseudo density:                          0.259     0.259   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             38.976     0.052   0.0% |
    Atomic:                                  0.417     0.417   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.104     0.104   0.0% |
    Communicate:                             0.374     0.374   0.0% |
    Hartree integrate/restrict:              1.233     1.233   0.0% |
    New Kinetic Energy:                      2.712     2.712   0.0% |
    Poisson:                                 6.147     0.267   0.0% |
     Communicate from 1D:                    0.805     0.805   0.0% |
     Communicate from 2D:                    0.810     0.810   0.0% |
     Communicate to 1D:                      0.875     0.875   0.0% |
     Communicate to 2D:                      0.981     0.981   0.0% |
     FFT 1D:                                 0.858     0.858   0.0% |
     FFT 2D:                                 1.550     1.550   0.0% |
    XC 3D grid:                             27.818    27.818   0.2% |
    vbar:                                    0.118     0.118   0.0% |
 Orthonormalize:                             0.311     0.000   0.0% |
  Orthonormalize:                            0.310     0.000   0.0% |
   calc_s_matrix:                            0.062     0.062   0.0% |
   inverse-cholesky:                         0.028     0.028   0.0% |
   projections:                              0.056     0.056   0.0% |
   rotate_psi_s:                             0.164     0.164   0.0% |
 projections:                                0.075     0.075   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      33.578    33.578   0.3% |
-------------------------------------------------------------------
Total:                                             12766.933 100.0%

Memory usage: 1.87 GiB
Date: Mon Jul 17 16:22:57 2023
