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

User:   aes38@compute-63
Date:   Wed Jul 19 02:45:13 2023
Arch:   x86_64
Pid:    2170018
CWD:    /users/home/aes38/Rydberg/new/water/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:
  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: 1629.22 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 02:48:20    -5.243649  +1.32       c   +0.0000
iter:   2 02:50:48    -6.683270  +0.64       c   -0.0000
iter:   3 02:52:56    -7.097137  -0.14       c   +0.0000
iter:   4 02:54:30    -7.155461  -0.71       c   -0.0000
iter:   5 02:56:21    -7.195548  -0.80       c   -0.0000
iter:   6 02:58:11    -7.176587  +0.79       c   -0.0000
iter:   7 02:59:42    -7.204869  +0.85       c   -0.0000
iter:   8 03:01:12    -7.224859  +0.06       c   -0.0000
iter:   9 03:02:27    -7.228567  -1.37       c   -0.0000
iter:  10 03:03:42    -7.228892  -1.85       c   -0.0000
iter:  11 03:04:55    -7.228593c -0.76       c   -0.0000
iter:  12 03:06:09    -7.228489c -0.66       c   -0.0000
iter:  13 03:07:06    -7.229144c -2.21       c   -0.0000
iter:  14 03:07:49    -7.229172c -2.45       c   -0.0000
iter:  15 03:09:04    -7.229163c -1.90       c   -0.0000
iter:  16 03:10:18    -7.228798c -0.86       c   -0.0000
iter:  17 03:10:59    -7.229199c -2.66       c   -0.0000
iter:  18 03:11:41    -7.229208c -3.95       c   -0.0000
iter:  19 03:12:23    -7.229209c -3.46       c   -0.0000
iter:  20 03:13:06    -7.229208c -3.08       c   -0.0000
iter:  21 03:13:48    -7.229210c -3.90       c   -0.0000
iter:  22 03:14:28    -7.229211c -4.81       c   -0.0000
iter:  23 03:15:09    -7.229211c -5.16       c   -0.0000
iter:  24 03:15:52    -7.229211c -4.48       c   -0.0000
iter:  25 03:16:33    -7.229211c -4.05       c   -0.0000
iter:  26 03:17:15    -7.229211c -6.05       c   -0.0000
iter:  27 03:17:57    -7.229211c -7.02       c   -0.0000
iter:  28 03:18:38    -7.229211c -6.01       c   -0.0000
iter:  29 03:19:21    -7.229211c -5.21       c   -0.0000
iter:  30 03:20:03    -7.229211c -5.98       c   -0.0000
iter:  31 03:20:45    -7.229211c -6.90       c   -0.0000
iter:  32 03:21:28    -7.229211c -6.52       c   -0.0000
iter:  33 03:22:09    -7.229211c -5.52       c   -0.0000
iter:  34 03:22:51    -7.229211c -6.73       c   -0.0000
iter:  35 03:23:33    -7.229211c -7.36       c   -0.0000
iter:  36 03:24:14    -7.229211c -7.26       c   -0.0000
iter:  37 03:24:57    -7.229211c -6.34       c   -0.0000
iter:  38 03:25:39    -7.229211c -7.23       c   -0.0000
iter:  39 03:26:20    -7.229211c -6.89       c   -0.0000
iter:  40 03:27:01    -7.229211c -4.89       c   -0.0000
iter:  41 03:27:43    -7.229211c -4.61       c   -0.0000
iter:  42 03:29:16    -7.216592  +0.62       c   -0.0000
iter:  43 03:31:03    -7.229211  -5.36       c   -0.0000
iter:  44 03:31:45    -7.229211  -5.80       c   -0.0000
iter:  45 03:33:16    -7.229208c -3.13       c   -0.0000
iter:  46 03:34:49    -7.229211c -4.32       c   -0.0000
iter:  47 03:35:48    -7.229211c -6.02       c   -0.0000
iter:  48 03:36:46    -7.229211c -6.77       c   -0.0000
iter:  49 03:37:27    -7.229211c -5.66       c   -0.0000
iter:  50 03:38:57    -7.228273c -0.54       c   -0.0000
iter:  51 03:40:29    -7.229211c -4.90       c   -0.0000
iter:  52 03:41:12    -7.229211c -4.86       c   -0.0000
iter:  53 03:42:28    -7.229210c -3.59       c   -0.0000
iter:  54 03:43:26    -7.229211c -4.84       c   -0.0000
iter:  55 03:44:09    -7.229211c -5.03       c   -0.0000
iter:  56 03:45:57    -7.184596  +1.21       c   -0.0000
iter:  57 03:47:44    -7.229210  -3.83       c   -0.0000
iter:  58 03:48:41    -7.229211  -4.65       c   -0.0000
iter:  59 03:49:41    -7.229211c -5.27       c   -0.0000
iter:  60 03:50:39    -7.229211c -4.94       c   -0.0000
iter:  61 03:51:19    -7.229211c -7.48c      c   -0.0000

Occupied states converged after 145 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  03:51:31  -12.550251     3.6e+00
iter:   2  03:51:47  -12.612755     2.6e+00
iter:   3  03:52:05  -12.795115     4.2e+00
iter:   4  03:52:22  -12.863603     7.9e+00
iter:   5  03:52:40  -12.859050     5.7e+00
iter:   6  03:52:57  -12.835096     3.9e+00
iter:   7  03:53:15  -12.801458     2.3e+00
iter:   8  03:53:32  -12.784161     1.5e+00
iter:   9  03:53:50  -12.791130     1.9e+00
iter:  10  03:54:08  -12.837752     2.2e+00
iter:  11  03:54:26  -12.875320     6.1e+00
iter:  12  03:54:43  -12.882986     8.2e-01
iter:  13  03:55:01  -12.894023     4.3e-01
iter:  14  03:55:18  -12.903619     9.7e-01
iter:  15  03:55:35  -12.906924     4.6e-01
iter:  16  03:55:53  -12.908891     2.1e-01
iter:  17  03:56:10  -12.902768     1.5e+00
iter:  18  03:56:27  -12.900608     2.5e+00
iter:  19  03:56:45  -12.905895     1.8e-01
iter:  20  03:57:02  -12.907206     4.3e-02
iter:  21  03:57:20  -12.908800     2.8e-01
iter:  22  03:57:37  -12.908850     2.9e-01
iter:  23  03:57:55  -12.907664     1.4e+00
iter:  24  03:58:12  -12.909642     3.4e-02
iter:  25  03:58:30  -12.909974     1.6e-02
iter:  26  03:58:47  -12.910352     2.1e-02
iter:  27  03:59:05  -12.909850     6.0e-01
iter:  28  03:59:23  -12.909896     7.6e-02
iter:  29  03:59:40  -12.910042     2.2e-02
iter:  30  03:59:57  -12.910033     6.3e-02
iter:  31  04:00:15  -12.910171     6.0e-02
iter:  32  04:00:33  -12.909844     3.8e-01
iter:  33  04:00:51  -12.910273     1.5e-02
iter:  34  04:01:08  -12.910364     8.8e-03
iter:  35  04:01:25  -12.910395     2.1e-02
iter:  36  04:01:43  -12.910022     2.8e-01
iter:  37  04:02:01  -12.909659     5.8e-02
iter:  38  04:02:18  -12.909548     3.9e-02
iter:  39  04:02:36  -12.908940     2.0e+00
iter:  40  04:02:54  -12.909776     5.8e-02
iter:  41  04:03:11  -12.909920     9.1e-03
iter:  42  04:03:29  -12.910220     9.0e-02
iter:  43  04:03:47  -12.910236     1.1e-01
iter:  44  04:04:05  -12.909672     8.1e-01
iter:  45  04:04:22  -12.910048     2.4e-02
iter:  46  04:04:39  -12.910200     1.2e-02
iter:  47  04:04:57  -12.910090     8.9e-02
iter:  48  04:05:14  -12.909757     8.5e-01
iter:  49  04:05:32  -12.909983     7.8e-02
iter:  50  04:05:50  -12.910063     6.0e-02
iter:  51  04:06:07  -12.909961     1.7e-01
iter:  52  04:06:24  -12.910006     1.3e-01
iter:  53  04:06:42  -12.909923     1.1e-01
iter:  54  04:06:59  -12.910108     1.2e-02
iter:  55  04:07:17  -12.910063     3.3e-02
iter:  56  04:07:35  -12.909840     6.0e-01
iter:  57  04:07:53  -12.909979     1.3e-01
iter:  58  04:08:10  -12.910019     9.7e-02
iter:  59  04:08:27  -12.909985     2.2e-01
iter:  60  04:08:44  -12.910106     9.6e-02
iter:  61  04:09:02  -12.909908     7.5e-01
iter:  62  04:09:20  -12.910072     1.9e-01
iter:  63  04:09:38  -12.910206     6.1e-02
iter:  64  04:09:55  -12.910223     4.3e-02
iter:  65  04:10:12  -12.910142     2.6e-02
iter:  66  04:10:29  -12.910182     9.7e-03
iter:  67  04:10:47  -12.910196     4.4e-03
iter:  68  04:11:05  -12.910154     3.7e-02
iter:  69  04:11:22  -12.908741     4.2e+00
iter:  70  04:11:39  -12.910124     6.2e-02
iter:  71  04:11:56  -12.910161     5.5e-03
iter:  72  04:12:14  -12.910154     9.8e-02
iter:  73  04:12:32  -12.910156     6.6e-02
iter:  74  04:12:49  -12.909737     1.2e+00
iter:  75  04:13:07  -12.910151     1.6e-02
iter:  76  04:13:25  -12.910170     1.3e-03
iter:  77  04:13:42  -12.910174     2.4e-02
iter:  78  04:14:00  -12.910136     1.2e-01
iter:  79  04:14:18  -12.910004     4.1e-01
iter:  80  04:14:35  -12.910167     1.6e-03
iter:  81  04:14:53  -12.910177     7.3e-03
iter:  82  04:15:10  -12.910160     4.5e-02
iter:  83  04:15:28  -12.910017     4.1e-01
iter:  84  04:15:46  -12.910149     1.3e-02
iter:  85  04:16:04  -12.910158     6.0e-04
iter:  86  04:16:21  -12.910147     3.6e-02
iter:  87  04:16:39  -12.910148     2.8e-02
iter:  88  04:16:57  -12.909865     9.2e-01
iter:  89  04:17:14  -12.910159     2.2e-02
iter:  90  04:17:32  -12.910173     2.5e-03
iter:  91  04:17:50  -12.910166     2.2e-02
iter:  92  04:18:07  -12.910142     6.5e-02
iter:  93  04:18:24  -12.910140     5.5e-03
iter:  94  04:18:42  -12.910143     8.5e-04
iter:  95  04:18:59  -12.910138     9.7e-03
iter:  96  04:19:17  -12.910121     7.4e-02
iter:  97  04:19:35  -12.910151     2.1e-03
iter:  98  04:19:52  -12.910155     5.0e-04

LUMO converged after 98 iterations

Converged after 61 iterations.

Dipole moment: (0.000005, -0.000006, 0.301204) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.596165)
   1 H  ( 0.000000,  0.000000,  0.023266)
   2 H  ( 0.000000,  0.000000,  0.023266)

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

Kinetic:        +18.398150
Potential:      -17.359804
External:        +0.000000
XC:              -8.587194
Entropy (-ST):   +0.000000
Local:           +0.319637
SIC:             +0.000000
--------------------------
Free energy:     -7.229211
Extrapolated:    -7.229211

Spin contamination: 0.928399 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -29.93315    1.00000    -31.24220    1.00000
    1    -17.65332    1.00000    -17.93795    1.00000
    2    -14.05859    1.00000    -14.61250    1.00000
    3     -2.92115    1.00000    -14.55955    1.00000
    4    -11.06002    0.00000     -1.91926    0.00000
    5     -1.23952    0.00000     -0.00027    0.00000
    6     -0.46397    0.00000      0.24221    0.00000
    7     -0.42539    0.00000      0.30371    0.00000
    8     -0.07545    0.00000      0.46970    0.00000
    9      0.15429    0.00000      0.61968    0.00000
   10      0.36344    0.00000      0.76472    0.00000
   11      0.36466    0.00000      0.77199    0.00000
   12      0.42684    0.00000      0.78526    0.00000
   13      0.43031    0.00000      0.87759    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.621     1.621   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                22.748     0.053   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.022     0.022   0.0% |
 Communicate:                                0.655     0.655   0.0% |
 Hartree integrate/restrict:                 0.946     0.946   0.0% |
 Poisson:                                    4.103     0.104   0.0% |
  Communicate from 1D:                       0.589     0.589   0.0% |
  Communicate from 2D:                       0.681     0.681   0.0% |
  Communicate to 1D:                         0.631     0.631   0.0% |
  Communicate to 2D:                         0.615     0.615   0.0% |
  FFT 1D:                                    0.422     0.422   0.0% |
  FFT 2D:                                    1.061     1.061   0.0% |
 XC 3D grid:                                16.867    16.867   0.3% |
 vbar:                                       0.102     0.102   0.0% |
Redistribute:                                0.023     0.023   0.0% |
SCF-cycle:                                5945.426    10.766   0.2% |
 Apply hamiltonian:                         10.343    10.343   0.2% |
 Density:                                    0.655     0.000   0.0% |
  Atomic density matrices:                   0.055     0.055   0.0% |
  Mix:                                       0.490     0.490   0.0% |
  Multipole moments:                         0.026     0.026   0.0% |
  Pseudo density:                            0.084     0.084   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                5881.986   117.371   2.0% ||
  Apply hamiltonian:                         8.350     8.350   0.1% |
  Density:                                   2.211     0.000   0.0% |
   Atomic density matrices:                  0.102     0.102   0.0% |
   Mix:                                      1.781     1.781   0.0% |
   Multipole moments:                        0.101     0.101   0.0% |
   Pseudo density:                           0.227     0.227   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   2972.215  2972.215  49.5% |-------------------|
  Hamiltonian:                              36.329     0.032   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:                              0.901     0.901   0.0% |
   Hartree integrate/restrict:               1.430     1.430   0.0% |
   New Kinetic Energy:                       2.581     2.581   0.0% |
   Poisson:                                  6.587     0.275   0.0% |
    Communicate from 1D:                     0.994     0.994   0.0% |
    Communicate from 2D:                     1.025     1.025   0.0% |
    Communicate to 1D:                       0.985     0.985   0.0% |
    Communicate to 2D:                       0.980     0.980   0.0% |
    FFT 1D:                                  0.687     0.687   0.0% |
    FFT 2D:                                  1.641     1.641   0.0% |
   XC 3D grid:                              24.635    24.635   0.4% |
   vbar:                                     0.162     0.162   0.0% |
  Inner loop:                             2440.446    64.142   1.1% |
   Energy and gradients:                   464.185     4.684   0.1% |
    Unitary gradients:                      28.892    28.892   0.5% |
    e/g grid calculations:                 430.609    11.884   0.2% |
     Apply hamiltonian:                    418.725   418.725   7.0% |--|
   Unitary matrix:                           0.162     0.162   0.0% |
   Update Kohn-Sham energy:               1911.958     0.320   0.0% |
    Density:                               107.354     0.005   0.0% |
     Atomic density matrices:               12.381    12.381   0.2% |
     Mix:                                   77.889    77.889   1.3% ||
     Multipole moments:                      4.561     4.561   0.1% |
     Pseudo density:                        12.517    12.493   0.2% |
      Symmetrize density:                    0.025     0.025   0.0% |
    Hamiltonian:                          1804.285     1.890   0.0% |
     Atomic:                                 0.196     0.196   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.212     0.212   0.0% |
     Communicate:                           45.508    45.508   0.8% |
     Hartree integrate/restrict:            56.407    56.407   0.9% |
     New Kinetic Energy:                   125.838   125.838   2.1% ||
     Poisson:                              282.030    11.401   0.2% |
      Communicate from 1D:                  42.265    42.265   0.7% |
      Communicate from 2D:                  43.346    43.346   0.7% |
      Communicate to 1D:                    38.976    38.976   0.6% |
      Communicate to 2D:                    42.966    42.966   0.7% |
      FFT 1D:                               30.281    30.281   0.5% |
      FFT 2D:                               72.795    72.795   1.2% |
     XC 3D grid:                          1287.075  1287.075  21.4% |--------|
     vbar:                                   5.128     5.128   0.1% |
  LUMO gradient:                           249.224    53.459   0.9% |
   Apply hamiltonian:                      195.765   195.765   3.3% ||
  Orthonormalize:                           55.840     0.115   0.0% |
   Orthonormalize:                           0.360     0.000   0.0% |
    calc_s_matrix:                           0.111     0.111   0.0% |
    inverse-cholesky:                        0.123     0.123   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.125     0.125   0.0% |
   calc_s_matrix:                           14.973    14.973   0.2% |
   inverse-cholesky:                        20.668    20.668   0.3% |
   projections:                              0.329     0.329   0.0% |
   rotate_psi_s:                            19.396    19.396   0.3% |
 Hamiltonian:                               12.021     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:                               0.338     0.338   0.0% |
  Hartree integrate/restrict:                0.520     0.520   0.0% |
  New Kinetic Energy:                        0.920     0.920   0.0% |
  Poisson:                                   2.152     0.086   0.0% |
   Communicate from 1D:                      0.306     0.306   0.0% |
   Communicate from 2D:                      0.325     0.325   0.0% |
   Communicate to 1D:                        0.300     0.300   0.0% |
   Communicate to 2D:                        0.301     0.301   0.0% |
   FFT 1D:                                   0.227     0.227   0.0% |
   FFT 2D:                                   0.607     0.607   0.0% |
  XC 3D grid:                                8.056     8.056   0.1% |
  vbar:                                      0.031     0.031   0.0% |
 Inner loop:                                29.287     0.920   0.0% |
  Energy and gradients:                      5.612     0.040   0.0% |
   Unitary gradients:                        0.293     0.293   0.0% |
   e/g grid calculations:                    5.280     0.160   0.0% |
    Apply hamiltonian:                       5.119     5.119   0.1% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                  22.754     0.001   0.0% |
   Density:                                  1.437     0.000   0.0% |
    Atomic density matrices:                 0.214     0.214   0.0% |
    Mix:                                     0.981     0.981   0.0% |
    Multipole moments:                       0.078     0.078   0.0% |
    Pseudo density:                          0.164     0.164   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             21.316     0.029   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.019     0.019   0.0% |
    Communicate:                             0.579     0.579   0.0% |
    Hartree integrate/restrict:              0.612     0.612   0.0% |
    New Kinetic Energy:                      1.485     1.485   0.0% |
    Poisson:                                 3.402     0.185   0.0% |
     Communicate from 1D:                    0.548     0.548   0.0% |
     Communicate from 2D:                    0.449     0.449   0.0% |
     Communicate to 1D:                      0.491     0.491   0.0% |
     Communicate to 2D:                      0.477     0.477   0.0% |
     FFT 1D:                                 0.409     0.409   0.0% |
     FFT 2D:                                 0.844     0.844   0.0% |
    XC 3D grid:                             15.101    15.101   0.3% |
    vbar:                                    0.089     0.089   0.0% |
 Orthonormalize:                             0.366     0.000   0.0% |
  Orthonormalize:                            0.366     0.000   0.0% |
   calc_s_matrix:                            0.061     0.061   0.0% |
   inverse-cholesky:                         0.160     0.160   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.144     0.144   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      31.424    31.424   0.5% |
-------------------------------------------------------------------
Total:                                              6001.242 100.0%

Memory usage: 2.10 GiB
Date: Wed Jul 19 04:20:29 2023
