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

User:   aes38@compute-38
Date:   Wed Jul 19 13:18:01 2023
Arch:   x86_64
Pid:    279033
CWD:    /users/home/aes38/Rydberg/new/ammonia/pbe/fd/mom/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,
                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 using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

No density mixing

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1760.64 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                                |  
 |            |                 H   H                              |  
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 |            .----------------------------------------------------.  
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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 13:21:00   -11.793440  +1.05       c   -2.0000
iter:   2 13:23:13   -12.844198  +0.61       c   -2.0000
iter:   3 13:25:30   -13.362144  -0.21       c   -2.0000
iter:   4 13:27:07   -13.412968  -0.86       c   -2.0000
iter:   5 13:28:44   -13.439784  -0.57       c   -2.0000
iter:   6 13:30:39   -13.429220  +0.40       c   -2.0000
iter:   7 13:32:15   -13.460521  +0.02       c   -2.0000
iter:   8 13:33:50   -13.465266  -0.24       c   -2.0000
iter:   9 13:35:25   -13.464994  -0.01       c   -2.0000
iter:  10 13:36:44   -13.467843c -1.43       c   -2.0000
iter:  11 13:37:44   -13.467975c -1.72       c   -2.0000
iter:  12 13:39:02   -13.467982c -1.30       c   -2.0000
iter:  13 13:40:19   -13.466400c -0.21       c   -2.0000
iter:  14 13:41:02   -13.468125c -1.80       c   -2.0000
iter:  15 13:41:44   -13.468177c -3.22       c   -2.0000
iter:  16 13:42:44   -13.468177c -2.36       c   -2.0000
iter:  17 13:43:29   -13.468170c -2.02       c   -2.0000
iter:  18 13:44:30   -13.468144c -1.72       c   -2.0000
iter:  19 13:45:14   -13.468199c -3.36       c   -2.0000
iter:  20 13:45:58   -13.468200c -3.57       c   -2.0000
iter:  21 13:46:41   -13.468201c -3.27       c   -2.0000
iter:  22 13:47:24   -13.468193c -2.45       c   -2.0000
iter:  23 13:48:08   -13.468202c -4.05       c   -2.0000
iter:  24 13:48:51   -13.468203c -5.47       c   -2.0000
iter:  25 13:49:35   -13.468203c -4.53       c   -2.0000
iter:  26 13:50:19   -13.468203c -4.33       c   -2.0000
iter:  27 13:51:02   -13.468202c -3.54       c   -2.0000
iter:  28 13:51:45   -13.468203c -5.55       c   -2.0000
iter:  29 13:52:27   -13.468203c -5.89       c   -2.0000
iter:  30 13:53:10   -13.468203c -4.88       c   -2.0000
iter:  31 13:53:52   -13.468203c -3.94       c   -2.0000
iter:  32 13:54:35   -13.468203c -5.34       c   -2.0000
iter:  33 13:55:18   -13.468203c -6.76       c   -2.0000
iter:  34 13:56:01   -13.468203c -5.71       c   -2.0000
iter:  35 13:56:44   -13.468203c -5.67       c   -2.0000
iter:  36 13:57:29   -13.468203c -4.54       c   -2.0000
iter:  37 13:58:11   -13.468203c -6.81       c   -2.0000
iter:  38 13:58:54   -13.468203c -7.48c      c   -2.0000

Occupied states converged after 83 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  13:59:07   -9.689701     3.1e+00
iter:   2  13:59:24   -9.721691     1.5e+00
iter:   3  13:59:44   -9.825819     3.9e+00
iter:   4  14:00:04   -9.899789     9.6e+00
iter:   5  14:00:22   -9.969804     8.1e+00
iter:   6  14:00:42   -9.995146     1.3e+02
iter:   7  14:01:01  -10.055739     8.6e+01
iter:   8  14:01:21  -10.116222     4.4e+01
iter:   9  14:01:41  -10.147869     3.1e+01
iter:  10  14:02:00  -10.168335     6.4e+00
iter:  11  14:02:19  -10.130920     8.3e+01
iter:  12  14:02:39  -10.132535     5.5e+01
iter:  13  14:02:59  -10.155311     1.3e+01
iter:  14  14:03:19  -10.150273     4.5e+01
iter:  15  14:03:38  -10.145702     6.2e+01
iter:  16  14:03:57  -10.161850     4.3e+01
iter:  17  14:04:17  -10.177698     4.8e+00
iter:  18  14:04:36  -10.180149     7.4e-01
iter:  19  14:04:54  -10.177018     7.9e+00
iter:  20  14:05:13  -10.174953     9.8e+00
iter:  21  14:05:32  -10.150431     6.0e+01
iter:  22  14:05:51  -10.176675     7.8e-01
iter:  23  14:06:10  -10.178234     1.1e+00
iter:  24  14:06:29  -10.175685     5.9e+00
iter:  25  14:06:49  -10.169544     1.1e+01
iter:  26  14:07:08  -10.134228     9.7e+01
iter:  27  14:07:28  -10.172289     1.6e+00
iter:  28  14:07:47  -10.175368     5.3e-01
iter:  29  14:08:06  -10.176273     2.8e+00
iter:  30  14:08:25  -10.174187     1.9e+00
iter:  31  14:08:45  -10.160721     2.6e+01
iter:  32  14:09:03  -10.172220     5.3e-01
iter:  33  14:09:23  -10.174100     2.0e-01
iter:  34  14:09:42  -10.174667     7.1e-01
iter:  35  14:10:00  -10.172848     1.7e+00
iter:  36  14:10:19  -10.166348     3.9e+00
iter:  37  14:10:39  -10.169025     4.2e-01
iter:  38  14:10:58  -10.170516     1.7e+00
iter:  39  14:11:17  -10.170260     2.0e+00
iter:  40  14:11:36  -10.160612     1.3e+01
iter:  41  14:11:55  -10.166786     5.2e-01
iter:  42  14:12:14  -10.168512     7.0e-01
iter:  43  14:12:34  -10.168741     1.6e+00
iter:  44  14:12:53  -10.162933     1.8e+01
iter:  45  14:13:13  -10.168705     6.6e-01
iter:  46  14:13:32  -10.169197     1.0e-01
iter:  47  14:13:52  -10.168487     7.5e-01
iter:  48  14:14:11  -10.168281     7.6e-01
iter:  49  14:14:30  -10.159173     2.5e+01
iter:  50  14:14:49  -10.167972     2.7e-01
iter:  51  14:15:09  -10.168359     5.5e-02
iter:  52  14:15:29  -10.168284     4.7e-01
iter:  53  14:15:49  -10.167670     7.0e-01
iter:  54  14:16:08  -10.161403     1.4e+01
iter:  55  14:16:28  -10.166647     2.9e-01
iter:  56  14:16:47  -10.167174     2.4e-01
iter:  57  14:17:07  -10.166933     7.0e-01
iter:  58  14:17:26  -10.166178     1.8e+00
iter:  59  14:17:46  -10.165903     3.1e-01
iter:  60  14:18:06  -10.166193     8.5e-02
iter:  61  14:18:24  -10.165662     4.9e-01
iter:  62  14:18:44  -10.163394     4.7e+00
iter:  63  14:19:03  -10.164964     5.1e-01
iter:  64  14:19:24  -10.165043     3.4e-01
iter:  65  14:19:42  -10.164392     7.1e-01
iter:  66  14:20:01  -10.163103     2.3e+00
iter:  67  14:20:20  -10.162494     5.1e-01
iter:  68  14:20:40  -10.163092     1.3e-01
iter:  69  14:21:00  -10.163374     1.2e-01
iter:  70  14:21:19  -10.162608     1.4e+00
iter:  71  14:21:39  -10.161721     9.6e-01
iter:  72  14:21:59  -10.160510     1.4e+00
iter:  73  14:22:18  -10.161043     3.0e-01
iter:  74  14:22:37  -10.160831     2.5e-01
iter:  75  14:22:56  -10.159917     1.5e+00
iter:  76  14:23:14  -10.159972     3.8e-01
iter:  77  14:23:31  -10.159488     2.2e-01
iter:  78  14:23:49  -10.158623     1.7e+00
iter:  79  14:24:08  -10.159055     4.1e-01
iter:  80  14:24:25  -10.159141     1.2e-01
iter:  81  14:24:43  -10.158912     2.2e-01
iter:  82  14:25:01  -10.158507     9.9e-01
iter:  83  14:25:19  -10.156766     2.7e+00
iter:  84  14:25:37  -10.157858     2.4e-01
iter:  85  14:25:55  -10.158127     2.6e-01
iter:  86  14:26:13  -10.157999     4.7e-01
iter:  87  14:26:31  -10.155443     6.5e+00
iter:  88  14:26:49  -10.157738     1.7e-01
iter:  89  14:27:07  -10.157801     4.3e-02
iter:  90  14:27:25  -10.157510     1.7e-01
iter:  91  14:27:42  -10.157169     2.0e-01
iter:  92  14:28:00  -10.154316     6.5e+00
iter:  93  14:28:18  -10.155694     9.3e-02
iter:  94  14:28:36  -10.155867     5.8e-02
iter:  95  14:28:54  -10.155481     4.7e-01
iter:  96  14:29:11  -10.155298     4.6e-01
iter:  97  14:29:29  -10.155408     1.8e-01
iter:  98  14:29:47  -10.154960     4.2e-01
iter:  99  14:30:05  -10.154796     2.9e-01
iter: 100  14:30:24  -10.155040     5.5e-02

LUMO did not converged after 100 iterations

Converged after 38 iterations.

Dipole moment: (-0.000018, 0.000066, 0.237980) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.483274)
   1 H  ( 0.000000,  0.000000, -0.009633)
   2 H  ( 0.000000,  0.000000, -0.009644)
   3 H  ( 0.000000,  0.000000, -0.009645)

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

Kinetic:        +20.409924
Potential:      -20.900798
External:        +0.000000
XC:             -13.221099
Entropy (-ST):   +0.000000
Local:           +0.243770
SIC:             +0.000000
--------------------------
Free energy:    -13.468203
Extrapolated:   -13.468203

Spin contamination: 0.009218 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -24.78900    1.00000    -26.10540    1.00000
    1    -14.92817    1.00000    -15.56623    1.00000
    2    -14.92770    1.00000    -15.56622    1.00000
    3     -9.21205    0.00000    -12.78010    1.00000
    4     -1.48220    0.00000     -2.61424    1.00000
    5      0.10457    0.00000     -1.02086    0.00000
    6      0.10509    0.00000     -1.02071    0.00000
    7      0.33040    0.00000     -0.62071    0.00000
    8      0.46090    0.00000     -0.09469    0.00000
    9      0.63801    0.00000     -0.01688    0.00000
   10      0.66480    0.00000     -0.00945    0.00000
   11      0.72383    0.00000      0.22043    0.00000
   12      0.75938    0.00000      0.22727    0.00000
   13      0.76693    0.00000      0.28117    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.683     1.683   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                24.843     0.031   0.0% |
 Atomic:                                     0.276     0.276   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.098     0.098   0.0% |
 Communicate:                                0.237     0.237   0.0% |
 Hartree integrate/restrict:                 0.876     0.876   0.0% |
 Poisson:                                    4.476     0.217   0.0% |
  Communicate from 1D:                       0.608     0.608   0.0% |
  Communicate from 2D:                       0.592     0.592   0.0% |
  Communicate to 1D:                         0.690     0.690   0.0% |
  Communicate to 2D:                         0.741     0.741   0.0% |
  FFT 1D:                                    0.519     0.519   0.0% |
  FFT 2D:                                    1.108     1.108   0.0% |
 XC 3D grid:                                18.735    18.735   0.4% |
 vbar:                                       0.114     0.114   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                                4582.360     8.777   0.2% |
 Apply hamiltonian:                         11.152    11.152   0.2% |
 Density:                                    0.760     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.588     0.588   0.0% |
  Multipole moments:                         0.053     0.053   0.0% |
  Pseudo density:                            0.118     0.118   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                4533.442   104.550   2.3% ||
  Apply hamiltonian:                         8.814     8.814   0.2% |
  Density:                                   2.166     0.000   0.0% |
   Atomic density matrices:                  0.082     0.082   0.0% |
   Mix:                                      1.747     1.747   0.0% |
   Multipole moments:                        0.077     0.077   0.0% |
   Pseudo density:                           0.261     0.261   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   2561.103  2561.103  55.2% |---------------------|
  Hamiltonian:                              38.048     0.053   0.0% |
   Atomic:                                   0.445     0.445   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.132     0.132   0.0% |
   Communicate:                              0.324     0.324   0.0% |
   Hartree integrate/restrict:               1.299     1.299   0.0% |
   New Kinetic Energy:                       2.604     2.604   0.1% |
   Poisson:                                  6.783     0.265   0.0% |
    Communicate from 1D:                     0.956     0.956   0.0% |
    Communicate from 2D:                     1.069     1.069   0.0% |
    Communicate to 1D:                       1.101     1.101   0.0% |
    Communicate to 2D:                       1.041     1.041   0.0% |
    FFT 1D:                                  0.700     0.700   0.0% |
    FFT 2D:                                  1.650     1.650   0.0% |
   XC 3D grid:                              26.284    26.284   0.6% |
   vbar:                                     0.123     0.123   0.0% |
  Inner loop:                             1485.257    46.004   1.0% |
   Energy and gradients:                   271.255     2.305   0.0% |
    Unitary gradients:                      17.569    17.569   0.4% |
    e/g grid calculations:                 251.381     5.231   0.1% |
     Apply hamiltonian:                    246.149   246.149   5.3% |-|
   Unitary matrix:                           0.051     0.051   0.0% |
   Update Kohn-Sham energy:               1167.947     2.172   0.0% |
    Density:                                59.910     0.024   0.0% |
     Atomic density matrices:                1.695     1.695   0.0% |
     Mix:                                   48.665    48.665   1.0% |
     Multipole moments:                      2.272     2.272   0.0% |
     Pseudo density:                         7.255     7.233   0.2% |
      Symmetrize density:                    0.022     0.022   0.0% |
    Hamiltonian:                          1105.864     1.310   0.0% |
     Atomic:                                11.516    11.516   0.2% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          3.281     3.281   0.1% |
     Communicate:                           10.511    10.511   0.2% |
     Hartree integrate/restrict:            35.468    35.468   0.8% |
     New Kinetic Energy:                    73.286    73.286   1.6% ||
     Poisson:                              168.830     7.165   0.2% |
      Communicate from 1D:                  26.840    26.840   0.6% |
      Communicate from 2D:                  25.850    25.850   0.6% |
      Communicate to 1D:                    24.216    24.216   0.5% |
      Communicate to 2D:                    26.266    26.266   0.6% |
      FFT 1D:                               18.230    18.230   0.4% |
      FFT 2D:                               40.263    40.263   0.9% |
     XC 3D grid:                           798.201   798.201  17.2% |------|
     vbar:                                   3.461     3.461   0.1% |
  LUMO gradient:                           282.988    67.315   1.4% ||
   Apply hamiltonian:                      215.673   215.673   4.6% |-|
  Orthonormalize:                           50.515     0.092   0.0% |
   Orthonormalize:                           0.391     0.000   0.0% |
    calc_s_matrix:                           0.084     0.084   0.0% |
    inverse-cholesky:                        0.050     0.050   0.0% |
    projections:                             0.030     0.030   0.0% |
    rotate_psi_s:                            0.226     0.226   0.0% |
   calc_s_matrix:                           11.063    11.063   0.2% |
   inverse-cholesky:                         9.391     9.391   0.2% |
   projections:                              9.880     9.880   0.2% |
   rotate_psi_s:                            19.698    19.698   0.4% |
 Hamiltonian:                               12.167     0.025   0.0% |
  Atomic:                                    0.140     0.140   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.023     0.023   0.0% |
  Communicate:                               0.136     0.136   0.0% |
  Hartree integrate/restrict:                0.485     0.485   0.0% |
  New Kinetic Energy:                        0.887     0.887   0.0% |
  Poisson:                                   2.195     0.090   0.0% |
   Communicate from 1D:                      0.312     0.312   0.0% |
   Communicate from 2D:                      0.337     0.337   0.0% |
   Communicate to 1D:                        0.328     0.328   0.0% |
   Communicate to 2D:                        0.265     0.265   0.0% |
   FFT 1D:                                   0.271     0.271   0.0% |
   FFT 2D:                                   0.592     0.592   0.0% |
  XC 3D grid:                                8.241     8.241   0.2% |
  vbar:                                      0.034     0.034   0.0% |
 Inner loop:                                15.697     0.836   0.0% |
  Energy and gradients:                      2.857     0.032   0.0% |
   Unitary gradients:                        0.232     0.232   0.0% |
   e/g grid calculations:                    2.594     0.029   0.0% |
    Apply hamiltonian:                       2.564     2.564   0.1% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                  12.003     0.027   0.0% |
   Density:                                  0.690     0.000   0.0% |
    Atomic density matrices:                 0.047     0.047   0.0% |
    Mix:                                     0.582     0.582   0.0% |
    Multipole moments:                       0.001     0.001   0.0% |
    Pseudo density:                          0.060     0.060   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             11.286     0.022   0.0% |
    Atomic:                                  0.132     0.132   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.058     0.058   0.0% |
    Communicate:                             0.081     0.081   0.0% |
    Hartree integrate/restrict:              0.379     0.379   0.0% |
    New Kinetic Energy:                      0.821     0.821   0.0% |
    Poisson:                                 1.777     0.106   0.0% |
     Communicate from 1D:                    0.287     0.287   0.0% |
     Communicate from 2D:                    0.260     0.260   0.0% |
     Communicate to 1D:                      0.237     0.237   0.0% |
     Communicate to 2D:                      0.240     0.240   0.0% |
     FFT 1D:                                 0.189     0.189   0.0% |
     FFT 2D:                                 0.458     0.458   0.0% |
    XC 3D grid:                              7.984     7.984   0.2% |
    vbar:                                    0.032     0.032   0.0% |
 Orthonormalize:                             0.311     0.000   0.0% |
  Orthonormalize:                            0.311     0.000   0.0% |
   calc_s_matrix:                            0.062     0.062   0.0% |
   inverse-cholesky:                         0.106     0.106   0.0% |
   projections:                              0.026     0.026   0.0% |
   rotate_psi_s:                             0.117     0.117   0.0% |
 projections:                                0.055     0.055   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      33.644    33.644   0.7% |
-------------------------------------------------------------------
Total:                                              4642.532 100.0%

Memory usage: 2.26 GiB
Date: Wed Jul 19 14:30:47 2023
