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

User:   aes38@compute-63
Date:   Wed Jul 19 13:17:40 2023
Arch:   x86_64
Pid:    2184879
CWD:    /users/home/aes38/Rydberg/new/water/pbe/fd/mom/fourthext
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:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # Using partial waves for O 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: -2065.832626  # 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: 1632.80 MiB
  Calculator: 225.13 MiB
    Density: 84.62 MiB
      Arrays: 84.25 MiB
      Localized functions: 0.36 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 62.63 MiB
      Arrays: 62.60 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 77.88 MiB
      Arrays psit_nG: 66.05 MiB
      Eigensolver: 11.80 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: 3
Number of atomic orbitals: 6
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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        /     |                                                |  
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 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
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 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
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 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1508

 MOM reference orbitals initialized.

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 13:47:48    -2.081412  +1.37       c   -2.0000
iter:   2 14:17:14    -3.333061  +0.70       c   -2.0000
iter:   3 14:39:34    -3.911494  +0.26       c   -2.0000
iter:   4 14:50:38    -7.097391  +0.01       c   -2.0000
iter:   5 14:54:25    -7.196925  -0.48       c   -2.0000
iter:   6 14:58:00    -7.264704  -0.59       c   -2.0000
iter:   7 15:01:39    -7.342690  -0.43       c   -2.0000
iter:   8 15:05:25    -7.334413  +0.42       c   -2.0000
iter:   9 15:08:55    -7.303467  +0.45       c   -2.0000
iter:  10 15:12:25    -7.400811  -0.84       c   -2.0000
iter:  11 15:15:16    -7.405413  -2.11       c   -2.0000
iter:  12 15:17:43    -7.405562  -2.05       c   -2.0000
iter:  13 15:20:46    -7.404213c -1.02       c   -2.0000
iter:  14 15:23:24    -7.395397  -0.40       c   -2.0000
iter:  15 15:25:59    -7.406340  -2.60       c   -2.0000
iter:  16 15:26:30    -7.406408  -3.25       c   -2.0000
iter:  17 15:28:46    -7.406427c -2.88       c   -2.0000
iter:  18 15:29:14    -7.406261c -2.35       c   -2.0000
iter:  19 15:29:41    -7.406468c -3.87       c   -2.0000
iter:  20 15:30:09    -7.406473c -4.42       c   -2.0000
iter:  21 15:30:37    -7.406473c -4.31       c   -2.0000
iter:  22 15:31:04    -7.406463c -3.24       c   -2.0000
iter:  23 15:31:32    -7.406476c -4.53       c   -2.0000
iter:  24 15:31:59    -7.406476c -5.55       c   -2.0000
iter:  25 15:32:28    -7.406476c -6.11       c   -2.0000
iter:  26 15:32:55    -7.406476c -4.44       c   -2.0000
iter:  27 15:33:23    -7.406476c -5.67       c   -2.0000
iter:  28 15:33:51    -7.406476c -6.01       c   -2.0000
iter:  29 15:34:19    -7.406476c -6.05       c   -2.0000
iter:  30 15:34:46    -7.406476c -5.54       c   -2.0000
iter:  31 15:35:13    -7.406476c -4.87       c   -2.0000
iter:  32 15:35:41    -7.406476c -6.65       c   -2.0000
iter:  33 15:36:10    -7.406476c -7.07       c   -2.0000
iter:  34 15:36:38    -7.406476c -6.39       c   -2.0000
iter:  35 15:37:06    -7.406476c -5.75       c   -2.0000
iter:  36 15:37:34    -7.406476c -6.65       c   -2.0000
iter:  37 15:38:02    -7.406476c -8.00c      c   -2.0000

Occupied states converged after 529 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:38:10  -10.886066     3.8e+00
iter:   2  15:38:23  -10.923335     2.0e+00
iter:   3  15:38:36  -11.007097     9.0e+01
iter:   4  15:38:49  -10.933875     5.1e+02
iter:   5  15:39:03  -11.046784     2.6e+02
iter:   6  15:39:16  -11.159652     7.1e+01
iter:   7  15:39:29  -11.196415     7.9e+01
iter:   8  15:39:42  -11.240478     1.2e+01
iter:   9  15:39:54  -11.126320     7.5e+01
iter:  10  15:40:07  -11.179217     6.2e+01
iter:  11  15:40:20  -11.225623     2.6e+00
iter:  12  15:40:33  -11.253412     1.4e+01
iter:  13  15:40:46  -11.191287     2.0e+02
iter:  14  15:41:00  -11.256407     2.8e+00
iter:  15  15:41:13  -11.246844     3.0e+01
iter:  16  15:41:26  -11.248853     2.5e+01
iter:  17  15:41:38  -11.252974     1.3e+01
iter:  18  15:41:51  -11.246891     3.6e+01
iter:  19  15:42:04  -11.257869     5.1e+00
iter:  20  15:42:17  -11.259202     4.8e+00
iter:  21  15:42:30  -11.259461     7.0e+00
iter:  22  15:42:43  -11.258537     1.2e+01
iter:  23  15:42:56  -11.260709     6.3e+00
iter:  24  15:43:09  -11.262820     2.9e-01
iter:  25  15:43:22  -11.262997     8.8e-02
iter:  26  15:43:35  -11.262906     6.7e-01
iter:  27  15:43:48  -11.259635     1.1e+01
iter:  28  15:44:01  -11.262788     9.1e-01
iter:  29  15:44:14  -11.263033     6.0e-01
iter:  30  15:44:27  -11.262736     1.8e+00
iter:  31  15:44:40  -11.261143     6.1e+00
iter:  32  15:44:54  -11.263031     4.2e-01
iter:  33  15:45:07  -11.263090     1.1e-01
iter:  34  15:45:20  -11.262827     5.7e-01
iter:  35  15:45:34  -11.261796     3.6e+00
iter:  36  15:45:46  -11.261441     4.0e+00
iter:  37  15:46:00  -11.262806     8.7e-02
iter:  38  15:46:13  -11.262527     1.1e+00
iter:  39  15:46:25  -11.262700     7.6e-01
iter:  40  15:46:38  -11.260734     6.0e+00
iter:  41  15:46:51  -11.262898     1.2e-01
iter:  42  15:47:04  -11.262933     2.9e-02
iter:  43  15:47:17  -11.262841     2.1e-01
iter:  44  15:47:30  -11.262028     2.7e+00
iter:  45  15:47:43  -11.262847     2.1e-01
iter:  46  15:47:56  -11.262834     1.4e-01
iter:  47  15:48:09  -11.262594     6.3e-01
iter:  48  15:48:23  -11.262064     1.6e+00
iter:  49  15:48:36  -11.262412     6.0e-01
iter:  50  15:48:49  -11.262578     3.0e-02
iter:  51  15:49:02  -11.262466     7.8e-02
iter:  52  15:49:16  -11.261756     1.8e+00
iter:  53  15:49:29  -11.262210     2.2e-01
iter:  54  15:49:41  -11.262273     4.9e-02
iter:  55  15:49:55  -11.262266     5.4e-02
iter:  56  15:50:08  -11.262066     4.8e-01
iter:  57  15:50:21  -11.261614     1.6e+00
iter:  58  15:50:35  -11.262152     5.8e-02
iter:  59  15:50:48  -11.262169     1.3e-02
iter:  60  15:51:01  -11.262098     1.3e-01
iter:  61  15:51:14  -11.262061     7.3e-02
iter:  62  15:51:26  -11.261490     1.4e+00
iter:  63  15:51:39  -11.261990     1.3e-02
iter:  64  15:51:52  -11.261999     3.7e-03
iter:  65  15:52:05  -11.261973     3.0e-02
iter:  66  15:52:18  -11.261942     5.2e-02
iter:  67  15:52:32  -11.261879     7.3e-02
iter:  68  15:52:45  -11.261906     5.2e-03
iter:  69  15:52:57  -11.261899     1.7e-02
iter:  70  15:53:11  -11.261877     2.9e-02
iter:  71  15:53:24  -11.261792     1.5e-01
iter:  72  15:53:37  -11.261848     3.3e-03
iter:  73  15:53:51  -11.261847     7.0e-03
iter:  74  15:54:05  -11.261832     2.4e-02
iter:  75  15:54:17  -11.261739     2.1e-01
iter:  76  15:54:30  -11.261802     1.1e-02
iter:  77  15:54:44  -11.261796     7.1e-03
iter:  78  15:54:57  -11.261772     2.7e-02
iter:  79  15:55:10  -11.261745     3.8e-02
iter:  80  15:55:23  -11.261684     1.1e-01
iter:  81  15:55:36  -11.261731     1.9e-03
iter:  82  15:55:50  -11.261731     5.3e-03
iter:  83  15:56:03  -11.261721     1.6e-02
iter:  84  15:56:16  -11.261706     3.0e-02
iter:  85  15:56:29  -11.261711     2.7e-03
iter:  86  15:56:43  -11.261709     5.3e-04
iter:  87  15:56:56  -11.261705     2.1e-03
iter:  88  15:57:09  -11.261683     5.3e-02
iter:  89  15:57:22  -11.261700     1.7e-03
iter:  90  15:57:36  -11.261701     4.0e-04

LUMO converged after 90 iterations

Converged after 37 iterations.

Dipole moment: (0.000002, 0.000023, 0.264651) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.727724)
   1 H  ( 0.000000,  0.000000, -0.013366)
   2 H  ( 0.000000,  0.000000, -0.013365)

Energy contributions relative to reference atoms: (reference = -2065.832626)

Kinetic:        +18.869021
Potential:      -17.711258
External:        +0.000000
XC:              -8.884548
Entropy (-ST):   +0.000000
Local:           +0.320309
SIC:             +0.000000
--------------------------
Free energy:     -7.406476
Extrapolated:    -7.406476

Spin contamination: 0.007927 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -29.48520    1.00000    -31.32101    1.00000
    1    -17.24293    1.00000    -18.02381    1.00000
    2    -13.72418    1.00000    -14.61676    1.00000
    3    -10.68736    0.00000    -14.60852    1.00000
    4     -1.57432    0.00000     -3.01019    1.00000
    5      0.12640    0.00000     -1.23956    0.00000
    6      0.27944    0.00000     -0.47474    0.00000
    7      0.42110    0.00000     -0.44740    0.00000
    8      0.48100    0.00000     -0.07649    0.00000
    9      0.66235    0.00000      0.17395    0.00000
   10      0.77260    0.00000      0.38708    0.00000
   11      0.77918    0.00000      0.38757    0.00000
   12      0.79147    0.00000      0.44198    0.00000
   13      0.89047    0.00000      0.44883    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.427     1.427   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                21.508     0.034   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:                                0.640     0.640   0.0% |
 Hartree integrate/restrict:                 0.823     0.823   0.0% |
 Poisson:                                    4.019     0.189   0.0% |
  Communicate from 1D:                       0.538     0.538   0.0% |
  Communicate from 2D:                       0.698     0.698   0.0% |
  Communicate to 1D:                         0.524     0.524   0.0% |
  Communicate to 2D:                         0.694     0.694   0.0% |
  FFT 1D:                                    0.369     0.369   0.0% |
  FFT 2D:                                    1.007     1.007   0.0% |
 XC 3D grid:                                15.902    15.902   0.2% |
 vbar:                                       0.089     0.089   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                                9822.156     6.451   0.1% |
 Apply hamiltonian:                          8.610     8.610   0.1% |
 Density:                                    0.745     0.000   0.0% |
  Atomic density matrices:                   0.094     0.094   0.0% |
  Mix:                                       0.516     0.516   0.0% |
  Multipole moments:                         0.055     0.055   0.0% |
  Pseudo density:                            0.079     0.079   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                9785.093    67.262   0.7% |
  Apply hamiltonian:                         8.014     8.014   0.1% |
  Density:                                   1.906     0.000   0.0% |
   Atomic density matrices:                  0.038     0.038   0.0% |
   Mix:                                      1.563     1.563   0.0% |
   Multipole moments:                        0.080     0.080   0.0% |
   Pseudo density:                           0.225     0.225   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   1735.989  1735.989  17.6% |------|
  Hamiltonian:                              32.092     0.049   0.0% |
   Atomic:                                   0.001     0.001   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.001     0.001   0.0% |
   Communicate:                              0.843     0.843   0.0% |
   Hartree integrate/restrict:               1.189     1.189   0.0% |
   New Kinetic Energy:                       2.322     2.322   0.0% |
   Poisson:                                  5.930     0.209   0.0% |
    Communicate from 1D:                     0.920     0.920   0.0% |
    Communicate from 2D:                     1.015     1.015   0.0% |
    Communicate to 1D:                       0.834     0.834   0.0% |
    Communicate to 2D:                       1.038     1.038   0.0% |
    FFT 1D:                                  0.582     0.582   0.0% |
    FFT 2D:                                  1.332     1.332   0.0% |
   XC 3D grid:                              21.616    21.616   0.2% |
   vbar:                                     0.142     0.142   0.0% |
  Inner loop:                             7735.639   126.046   1.3% ||
   Energy and gradients:                  1405.594    17.200   0.2% |
    Unitary gradients:                      85.412    85.412   0.9% |
    e/g grid calculations:                1302.982    37.902   0.4% |
     Apply hamiltonian:                   1265.080  1265.080  12.8% |----|
   Unitary matrix:                           0.832     0.832   0.0% |
   Update Kohn-Sham energy:               6203.168     0.859   0.0% |
    Density:                               337.958     0.037   0.0% |
     Atomic density matrices:               39.299    39.299   0.4% |
     Mix:                                  245.891   245.891   2.5% ||
     Multipole moments:                     15.135    15.135   0.2% |
     Pseudo density:                        37.596    37.584   0.4% |
      Symmetrize density:                    0.012     0.012   0.0% |
    Hamiltonian:                          5864.351     4.231   0.0% |
     Atomic:                                 0.479     0.477   0.0% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:          0.638     0.638   0.0% |
     Communicate:                          139.963   139.963   1.4% ||
     Hartree integrate/restrict:           175.508   175.508   1.8% ||
     New Kinetic Energy:                   391.645   391.645   4.0% |-|
     Poisson:                              869.418    39.102   0.4% |
      Communicate from 1D:                 134.423   134.423   1.4% ||
      Communicate from 2D:                 132.989   132.989   1.3% ||
      Communicate to 1D:                   120.895   120.895   1.2% |
      Communicate to 2D:                   132.599   132.599   1.3% ||
      FFT 1D:                               90.578    90.578   0.9% |
      FFT 2D:                              218.831   218.831   2.2% ||
     XC 3D grid:                          4265.117  4265.117  43.2% |----------------|
     vbar:                                  17.353    17.353   0.2% |
  LUMO gradient:                           170.107    39.471   0.4% |
   Apply hamiltonian:                      130.637   130.637   1.3% ||
  Orthonormalize:                           34.084     0.053   0.0% |
   Orthonormalize:                           0.323     0.000   0.0% |
    calc_s_matrix:                           0.081     0.081   0.0% |
    inverse-cholesky:                        0.133     0.133   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.108     0.108   0.0% |
   calc_s_matrix:                            8.083     8.083   0.1% |
   inverse-cholesky:                        13.918    13.918   0.1% |
   projections:                              0.194     0.194   0.0% |
   rotate_psi_s:                            11.514    11.514   0.1% |
 Hamiltonian:                               10.004     0.003   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:                               0.256     0.256   0.0% |
  Hartree integrate/restrict:                0.319     0.319   0.0% |
  New Kinetic Energy:                        0.755     0.755   0.0% |
  Poisson:                                   1.764     0.071   0.0% |
   Communicate from 1D:                      0.254     0.254   0.0% |
   Communicate from 2D:                      0.225     0.225   0.0% |
   Communicate to 1D:                        0.251     0.251   0.0% |
   Communicate to 2D:                        0.295     0.295   0.0% |
   FFT 1D:                                   0.163     0.163   0.0% |
   FFT 2D:                                   0.505     0.505   0.0% |
  XC 3D grid:                                6.846     6.846   0.1% |
  vbar:                                      0.059     0.059   0.0% |
 Inner loop:                                10.884     0.479   0.0% |
  Energy and gradients:                      1.962     0.009   0.0% |
   Unitary gradients:                        0.117     0.117   0.0% |
   e/g grid calculations:                    1.836     0.065   0.0% |
    Apply hamiltonian:                       1.771     1.771   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   8.442     0.000   0.0% |
   Density:                                  0.526     0.000   0.0% |
    Atomic density matrices:                 0.122     0.122   0.0% |
    Mix:                                     0.323     0.323   0.0% |
    Multipole moments:                       0.032     0.032   0.0% |
    Pseudo density:                          0.048     0.048   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              7.916     0.004   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
    Communicate:                             0.176     0.176   0.0% |
    Hartree integrate/restrict:              0.310     0.310   0.0% |
    New Kinetic Energy:                      0.622     0.622   0.0% |
    Poisson:                                 1.261     0.034   0.0% |
     Communicate from 1D:                    0.206     0.206   0.0% |
     Communicate from 2D:                    0.200     0.200   0.0% |
     Communicate to 1D:                      0.159     0.159   0.0% |
     Communicate to 2D:                      0.231     0.231   0.0% |
     FFT 1D:                                 0.146     0.146   0.0% |
     FFT 2D:                                 0.285     0.285   0.0% |
    XC 3D grid:                              5.479     5.479   0.1% |
    vbar:                                    0.063     0.063   0.0% |
 Orthonormalize:                             0.370     0.000   0.0% |
  Orthonormalize:                            0.370     0.000   0.0% |
   calc_s_matrix:                            0.096     0.096   0.0% |
   inverse-cholesky:                         0.132     0.132   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.142     0.142   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      29.610    29.610   0.3% |
-------------------------------------------------------------------
Total:                                              9874.703 100.0%

Memory usage: 1.70 GiB
Date: Wed Jul 19 15:57:52 2023
