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

User:   aes38@compute-39
Date:   Wed Jul 19 02:54:23 2023
Arch:   x86_64
Pid:    2764744
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: 1781.14 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 02:57:40   -11.675567  +1.05       c   +0.0000
iter:   2 03:00:14   -12.726502  +0.61       c   +0.0000
iter:   3 03:02:30   -13.237955  -0.22       c   +0.0000
iter:   4 03:04:26   -13.283487  -0.89       c   +0.0000
iter:   5 03:06:07   -13.303459  -0.66       c   +0.0000
iter:   6 03:07:44   -13.302574  +0.12       c   +0.0000
iter:   7 03:09:24   -13.319060  -0.05       c   +0.0000
iter:   8 03:11:01   -13.322500  -0.13       c   -0.0000
iter:   9 03:12:37   -13.322437c +0.00       c   -0.0000
iter:  10 03:13:56   -13.325333c -1.52       c   -0.0000
iter:  11 03:15:14   -13.325472c -1.82       c   -0.0000
iter:  12 03:16:33   -13.325456c -1.27       c   -0.0000
iter:  13 03:17:53   -13.324669c -0.46       c   -0.0000
iter:  14 03:18:38   -13.325644c -2.31       c   -0.0000
iter:  15 03:19:23   -13.325669c -3.04       c   -0.0000
iter:  16 03:20:40   -13.325675c -2.52       c   -0.0000
iter:  17 03:21:42   -13.325577c -1.40       c   -0.0000
iter:  18 03:22:27   -13.325682c -2.71       c   -0.0000
iter:  19 03:23:11   -13.325689c -3.54       c   -0.0000
iter:  20 03:24:13   -13.325690c -3.38       c   -0.0000
iter:  21 03:25:15   -13.325689c -2.96       c   -0.0000
iter:  22 03:25:59   -13.325689c -2.97       c   -0.0000
iter:  23 03:26:42   -13.325692c -4.67       c   -0.0000
iter:  24 03:27:25   -13.325692c -5.46       c   -0.0000
iter:  25 03:28:09   -13.325692c -4.17       c   -0.0000
iter:  26 03:28:53   -13.325692c -3.60       c   -0.0000
iter:  27 03:29:36   -13.325692c -5.00       c   -0.0000
iter:  28 03:30:21   -13.325692c -6.10       c   -0.0000
iter:  29 03:31:07   -13.325692c -5.34       c   -0.0000
iter:  30 03:31:50   -13.325692c -5.32       c   -0.0000
iter:  31 03:32:33   -13.325692c -4.49       c   -0.0000
iter:  32 03:33:17   -13.325692c -6.21       c   -0.0000
iter:  33 03:34:01   -13.325692c -6.54       c   -0.0000
iter:  34 03:34:44   -13.325692c -5.46       c   -0.0000
iter:  35 03:35:46   -13.325692c -5.07       c   -0.0000
iter:  36 03:36:29   -13.325692c -5.27       c   -0.0000
iter:  37 03:37:30   -13.325692c -5.39       c   -0.0000
iter:  38 03:38:15   -13.325692c -6.45       c   -0.0000
iter:  39 03:39:17   -13.325692c -5.34       c   -0.0000
iter:  40 03:40:00   -13.325692c -6.70       c   -0.0000
iter:  41 03:41:00   -13.325692c -5.26       c   -0.0000
iter:  42 03:41:44   -13.325692c -6.17       c   -0.0000
iter:  43 03:42:45   -13.325692c -4.99       c   -0.0000
iter:  44 03:43:45   -13.325692c -5.26       c   -0.0000
iter:  45 03:44:29   -13.325692c -4.72       c   -0.0000
iter:  46 03:45:14   -13.325692c -6.49       c   -0.0000
iter:  47 03:45:58   -13.325692c -7.72c      c   -0.0000

Occupied states converged after 104 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  03:46:12  -10.913559     3.7e+00
iter:   2  03:46:29  -10.960851     2.1e+00
iter:   3  03:46:49  -11.101055     3.8e+00
iter:   4  03:47:10  -11.144717     1.2e+01
iter:   5  03:47:29  -11.168846     7.9e+00
iter:   6  03:47:49  -11.145888     7.7e+01
iter:   7  03:48:08  -11.122715     6.2e+01
iter:   8  03:48:27  -11.140731     1.8e+01
iter:   9  03:48:46  -11.132752     3.2e+01
iter:  10  03:49:06  -11.145190     5.2e+00
iter:  11  03:49:26  -11.141263     4.3e+01
iter:  12  03:49:46  -11.156148     5.2e+01
iter:  13  03:50:06  -10.998008     5.0e+02
iter:  14  03:50:26  -11.174184     7.6e+01
iter:  15  03:50:46  -11.200538     2.9e+01
iter:  16  03:51:05  -11.170338     8.7e+01
iter:  17  03:51:24  -10.892322     6.9e+02
iter:  18  03:51:44  -11.172317     4.8e+01
iter:  19  03:52:03  -11.197648     6.1e+00
iter:  20  03:52:24  -11.201758     1.6e+01
iter:  21  03:52:43  -11.199070     2.2e+01
iter:  22  03:53:02  -11.134370     1.8e+02
iter:  23  03:53:22  -11.203593     6.0e+00
iter:  24  03:53:42  -11.207820     6.7e-01
iter:  25  03:54:02  -11.210057     2.7e+00
iter:  26  03:54:20  -11.208715     2.0e+00
iter:  27  03:54:39  -11.108703     2.3e+02
iter:  28  03:54:58  -11.189886     3.9e+01
iter:  29  03:55:18  -11.209377     2.0e+00
iter:  30  03:55:38  -11.202401     1.8e+01
iter:  31  03:55:59  -11.207247     8.0e+00
iter:  32  03:56:18  -11.207173     2.0e+00
iter:  33  03:56:38  -11.209702     8.9e-01
iter:  34  03:56:58  -11.150586     1.5e+02
iter:  35  03:57:18  -11.206621     4.7e+00
iter:  36  03:57:38  -11.210204     5.5e-01
iter:  37  03:57:57  -11.210141     1.4e+00
iter:  38  03:58:17  -11.122453     2.2e+02
iter:  39  03:58:38  -11.208901     7.7e+00
iter:  40  03:58:57  -11.212671     6.5e-01
iter:  41  03:59:16  -11.213109     2.1e+00
iter:  42  03:59:37  -11.211858     3.3e+00
iter:  43  03:59:56  -11.207177     1.3e+01
iter:  44  04:00:17  -11.207682     3.5e+00
iter:  45  04:00:36  -11.211042     6.6e-01
iter:  46  04:00:56  -11.211869     7.3e-01
iter:  47  04:01:15  -11.210598     2.7e+00
iter:  48  04:01:34  -11.209982     1.4e+00
iter:  49  04:01:53  -11.209776     4.8e+00
iter:  50  04:02:12  -11.209435     7.5e+00
iter:  51  04:02:32  -11.207138     1.3e+01
iter:  52  04:02:52  -11.212152     1.8e+00
iter:  53  04:03:12  -11.212948     7.3e-01
iter:  54  04:03:31  -11.212895     1.3e+00
iter:  55  04:03:50  -11.211108     5.4e+00
iter:  56  04:04:10  -11.211682     3.2e+00
iter:  57  04:04:29  -11.212667     2.7e-01
iter:  58  04:04:47  -11.212236     4.2e-01
iter:  59  04:05:07  -11.211418     2.5e+00
iter:  60  04:05:26  -11.204998     1.5e+01
iter:  61  04:05:46  -11.211151     7.6e-01
iter:  62  04:06:05  -11.212196     4.4e-01
iter:  63  04:06:24  -11.212642     5.0e-01
iter:  64  04:06:44  -11.191228     5.6e+01
iter:  65  04:07:03  -11.210867     3.7e+00
iter:  66  04:07:21  -11.211648     2.2e+00
iter:  67  04:07:41  -11.210443     4.8e+00
iter:  68  04:08:01  -11.196374     4.0e+01
iter:  69  04:08:20  -11.208306     8.4e+00
iter:  70  04:08:40  -11.211592     6.9e-01
iter:  71  04:08:59  -11.210779     2.2e+00
iter:  72  04:09:17  -11.189393     5.8e+01
iter:  73  04:09:37  -11.207489     8.1e+00
iter:  74  04:09:57  -11.210186     1.9e+00
iter:  75  04:10:16  -11.209212     5.2e+00
iter:  76  04:10:35  -11.208368     7.9e+00
iter:  77  04:10:55  -11.204163     1.6e+01
iter:  78  04:11:16  -11.211074     2.6e-01
iter:  79  04:11:35  -11.211336     7.3e-02
iter:  80  04:11:56  -11.211156     8.9e-01
iter:  81  04:12:14  -11.210735     1.7e+00
iter:  82  04:12:33  -11.211005     3.1e-01
iter:  83  04:12:53  -11.211060     5.3e-02
iter:  84  04:13:13  -11.210921     2.0e-01
iter:  85  04:13:34  -11.204559     1.6e+01
iter:  86  04:13:52  -11.210654     5.9e-01
iter:  87  04:14:12  -11.210922     8.9e-03
iter:  88  04:14:30  -11.210556     8.6e-01
iter:  89  04:14:50  -11.210225     1.4e+00
iter:  90  04:15:10  -11.209449     2.3e+00
iter:  91  04:15:29  -11.210307     1.3e-01
iter:  92  04:15:48  -11.210430     2.1e-01
iter:  93  04:16:08  -11.210433     1.7e-01
iter:  94  04:16:28  -11.206607     9.7e+00
iter:  95  04:16:47  -11.209943     8.4e-01
iter:  96  04:17:06  -11.210236     1.2e-01
iter:  97  04:17:26  -11.209935     6.6e-01
iter:  98  04:17:45  -11.209482     1.6e+00
iter:  99  04:18:06  -11.209705     5.3e-01
iter: 100  04:18:26  -11.209938     4.7e-02

LUMO did not converged after 100 iterations

Converged after 47 iterations.

Dipole moment: (0.000003, 0.000055, 0.258279) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.389236)
   1 H  ( 0.000000,  0.000000,  0.003006)
   2 H  ( 0.000000,  0.000000,  0.003001)
   3 H  ( 0.000000,  0.000000,  0.003000)

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

Kinetic:        +19.842448
Potential:      -20.436701
External:        +0.000000
XC:             -12.975897
Entropy (-ST):   +0.000000
Local:           +0.244457
SIC:             +0.000000
--------------------------
Free energy:    -13.325692
Extrapolated:   -13.325692

Spin contamination: 0.911245 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.12906    1.00000    -26.06170    1.00000
    1    -15.23558    1.00000    -15.51687    1.00000
    2    -15.23528    1.00000    -15.51677    1.00000
    3     -2.55498    1.00000    -12.77831    1.00000
    4     -9.49414    0.00000     -1.80421    0.00000
    5     -1.01364    0.00000     -0.04550    0.00000
    6     -1.01346    0.00000     -0.04517    0.00000
    7     -0.54212    0.00000      0.13460    0.00000
    8     -0.09483    0.00000      0.41824    0.00000
    9     -0.02375    0.00000      0.57302    0.00000
   10     -0.01531    0.00000      0.58869    0.00000
   11      0.20024    0.00000      0.71263    0.00000
   12      0.20505    0.00000      0.74347    0.00000
   13      0.27444    0.00000      0.74846    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.588     1.588   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                25.074     0.053   0.0% |
 Atomic:                                     0.333     0.333   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.074     0.074   0.0% |
 Communicate:                                0.167     0.167   0.0% |
 Hartree integrate/restrict:                 0.911     0.911   0.0% |
 Poisson:                                    4.417     0.239   0.0% |
  Communicate from 1D:                       0.685     0.685   0.0% |
  Communicate from 2D:                       0.571     0.571   0.0% |
  Communicate to 1D:                         0.650     0.650   0.0% |
  Communicate to 2D:                         0.822     0.822   0.0% |
  FFT 1D:                                    0.437     0.437   0.0% |
  FFT 2D:                                    1.013     1.013   0.0% |
 XC 3D grid:                                19.020    19.020   0.3% |
 vbar:                                       0.099     0.099   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                5849.093    12.242   0.2% |
 Apply hamiltonian:                         10.701    10.701   0.2% |
 Density:                                    0.708     0.000   0.0% |
  Atomic density matrices:                   0.054     0.054   0.0% |
  Mix:                                       0.551     0.551   0.0% |
  Multipole moments:                         0.028     0.028   0.0% |
  Pseudo density:                            0.074     0.074   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                5777.722   131.155   2.2% ||
  Apply hamiltonian:                        52.438    52.438   0.9% |
  Density:                                  13.989     0.001   0.0% |
   Atomic density matrices:                  0.443     0.443   0.0% |
   Mix:                                     11.252    11.252   0.2% |
   Multipole moments:                        0.558     0.558   0.0% |
   Pseudo density:                           1.736     1.735   0.0% |
    Symmetrize density:                      0.001     0.001   0.0% |
  Get Search Direction:                   3125.736  3125.736  52.9% |--------------------|
  Hamiltonian:                             226.397     0.247   0.0% |
   Atomic:                                   2.420     2.420   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.520     0.520   0.0% |
   Communicate:                              2.027     2.027   0.0% |
   Hartree integrate/restrict:               7.692     7.692   0.1% |
   New Kinetic Energy:                      16.018    16.018   0.3% |
   Poisson:                                 38.466     1.652   0.0% |
    Communicate from 1D:                     5.543     5.543   0.1% |
    Communicate from 2D:                     5.506     5.506   0.1% |
    Communicate to 1D:                       5.956     5.956   0.1% |
    Communicate to 2D:                       6.161     6.161   0.1% |
    FFT 1D:                                  4.119     4.119   0.1% |
    FFT 2D:                                  9.529     9.529   0.2% |
   XC 3D grid:                             158.187   158.187   2.7% ||
   vbar:                                     0.820     0.820   0.0% |
  Inner loop:                             1874.514    58.123   1.0% |
   Energy and gradients:                   346.852     3.108   0.1% |
    Unitary gradients:                      22.866    22.866   0.4% |
    e/g grid calculations:                 320.877     6.595   0.1% |
     Apply hamiltonian:                    314.282   314.282   5.3% |-|
   Unitary matrix:                           0.059     0.059   0.0% |
   Update Kohn-Sham energy:               1469.481     3.079   0.1% |
    Density:                                76.066     0.004   0.0% |
     Atomic density matrices:                2.063     2.063   0.0% |
     Mix:                                   61.800    61.800   1.0% |
     Multipole moments:                      3.013     3.013   0.1% |
     Pseudo density:                         9.186     9.163   0.2% |
      Symmetrize density:                    0.024     0.024   0.0% |
    Hamiltonian:                          1390.336     1.896   0.0% |
     Atomic:                                14.512    14.511   0.2% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          3.946     3.946   0.1% |
     Communicate:                           13.487    13.487   0.2% |
     Hartree integrate/restrict:            44.844    44.844   0.8% |
     New Kinetic Energy:                    94.909    94.909   1.6% ||
     Poisson:                              210.981     8.446   0.1% |
      Communicate from 1D:                  33.517    33.517   0.6% |
      Communicate from 2D:                  32.995    32.995   0.6% |
      Communicate to 1D:                    29.560    29.560   0.5% |
      Communicate to 2D:                    33.263    33.263   0.6% |
      FFT 1D:                               23.193    23.193   0.4% |
      FFT 2D:                               50.007    50.007   0.8% |
     XC 3D grid:                          1001.826  1001.826  16.9% |------|
     vbar:                                   3.934     3.934   0.1% |
  LUMO gradient:                           292.774    69.285   1.2% |
   Apply hamiltonian:                      223.489   223.489   3.8% |-|
  Orthonormalize:                           60.718     0.101   0.0% |
   Orthonormalize:                           0.390     0.000   0.0% |
    calc_s_matrix:                           0.142     0.142   0.0% |
    inverse-cholesky:                        0.024     0.024   0.0% |
    projections:                             0.055     0.055   0.0% |
    rotate_psi_s:                            0.170     0.170   0.0% |
   calc_s_matrix:                           13.895    13.895   0.2% |
   inverse-cholesky:                        10.879    10.879   0.2% |
   projections:                             11.134    11.134   0.2% |
   rotate_psi_s:                            24.318    24.318   0.4% |
 Hamiltonian:                               11.778     0.024   0.0% |
  Atomic:                                    0.119     0.119   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.053     0.053   0.0% |
  Communicate:                               0.170     0.170   0.0% |
  Hartree integrate/restrict:                0.435     0.435   0.0% |
  New Kinetic Energy:                        0.923     0.923   0.0% |
  Poisson:                                   1.884     0.062   0.0% |
   Communicate from 1D:                      0.285     0.285   0.0% |
   Communicate from 2D:                      0.283     0.283   0.0% |
   Communicate to 1D:                        0.267     0.267   0.0% |
   Communicate to 2D:                        0.360     0.360   0.0% |
   FFT 1D:                                   0.198     0.198   0.0% |
   FFT 2D:                                   0.428     0.428   0.0% |
  XC 3D grid:                                8.139     8.139   0.1% |
  vbar:                                      0.030     0.030   0.0% |
 Inner loop:                                35.541     1.201   0.0% |
  Energy and gradients:                      6.989     0.092   0.0% |
   Unitary gradients:                        0.461     0.461   0.0% |
   e/g grid calculations:                    6.436     0.169   0.0% |
    Apply hamiltonian:                       6.268     6.268   0.1% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                  27.350     0.056   0.0% |
   Density:                                  1.455     0.000   0.0% |
    Atomic density matrices:                 0.028     0.028   0.0% |
    Mix:                                     1.204     1.204   0.0% |
    Multipole moments:                       0.053     0.053   0.0% |
    Pseudo density:                          0.171     0.171   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             25.838     0.048   0.0% |
    Atomic:                                  0.254     0.254   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.057     0.057   0.0% |
    Communicate:                             0.221     0.221   0.0% |
    Hartree integrate/restrict:              0.862     0.862   0.0% |
    New Kinetic Energy:                      1.899     1.899   0.0% |
    Poisson:                                 3.905     0.153   0.0% |
     Communicate from 1D:                    0.642     0.642   0.0% |
     Communicate from 2D:                    0.532     0.532   0.0% |
     Communicate to 1D:                      0.583     0.583   0.0% |
     Communicate to 2D:                      0.634     0.634   0.0% |
     FFT 1D:                                 0.468     0.468   0.0% |
     FFT 2D:                                 0.893     0.893   0.0% |
    XC 3D grid:                             18.525    18.525   0.3% |
    vbar:                                    0.067     0.067   0.0% |
 Orthonormalize:                             0.345     0.000   0.0% |
  Orthonormalize:                            0.345     0.000   0.0% |
   calc_s_matrix:                            0.062     0.062   0.0% |
   inverse-cholesky:                         0.133     0.133   0.0% |
   projections:                              0.029     0.029   0.0% |
   rotate_psi_s:                             0.121     0.121   0.0% |
 projections:                                0.057     0.057   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      36.951    36.951   0.6% |
-------------------------------------------------------------------
Total:                                              5912.731 100.0%

Memory usage: 2.26 GiB
Date: Wed Jul 19 04:19:11 2023
