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

User:   aes38@compute-32
Date:   Thu Jul 13 17:56:24 2023
Arch:   x86_64
Pid:    3657748
CWD:    /users/home/aes38/Rydberg/new/ammonia/pbe/fd/tests
Python: 3.9.6
gpaw:   /users/home/aes38/fd-gmf/gpaw (c12862fe6a)
_gpaw:  /users/home/aes38/fd-gmf/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (fd7e331516)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 8
OpenMP: False
OMP_NUM_THREADS: 1

Input parameters:
  eigensolver: {convergelumo: True,
                functional_settings: {'name': 'ks'},
                g_tol: 0.0005,
                linesearch_algo: {'name': 'max-step'},
                localizationtype: None,
                maxiter: 50,
                name: directmin,
                partial_diagonalizer: {'name': 'Davidson', 'logfile': 'davidsonconv.txt', 'm': 20, 'cap_krylov': False, 'eps': 0.01, 'h': 0.001, 'sp_order': 1},
                searchdir_algo: {'name': 'LBFGS-P_GMF'},
                use_prec: True}
  occupations: {name: mom,
                numbers: [array([1., 1., 1., ..., 0., 0., 0.]), array([1., 1., 1., ..., 0., 0., 0.])],
                use_fixed_occupations: True}

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # Using partial waves for N as LCAO basis

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # Using partial waves for H as LCAO basis

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation with minimum mode following using exponential transformation.
       Search direction: L-BFGS algorithm with preconditioning with minimum mode following
       Partial diagonalizer: Finite difference generalized Davidson algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

No density mixing

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1103.92 MiB
  Calculator: 170.77 MiB
    Density: 75.25 MiB
      Arrays: 74.89 MiB
      Localized functions: 0.36 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 55.67 MiB
      Arrays: 55.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 39.84 MiB
      Arrays psit_nG: 29.33 MiB
      Eigensolver: 10.48 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: 7
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
             .------------------------------------------------.  
            /|                                                |  
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 |           |                 NH                             |  
 |           |               H   H                            |  
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 |           .------------------------------------------------.  
 |          /                                                /   
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 *------------------------------------------------*              

Positions:
   0 N     10.000000    9.765618   10.190514    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.703147    9.809486    ( 0.0000,  0.0000,  0.0000)
   2 H     10.811924    9.296853    9.809486    ( 0.0000,  0.0000,  0.0000)
   3 H      9.188076    9.296853    9.809486    ( 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   20.000000    0.000000   132     0.1515
  3. axis:    no     0.000000    0.000000   20.000000   132     0.1515

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1515

 MOM reference orbitals initialized.

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 17:57:09   -11.523504  +1.07       c   -0.0000
iter:   2 17:57:39   -12.653368  +0.62       c   -0.0000
iter:   3 17:58:09   -13.139861  +0.12       c   -0.0000
iter:   4 17:58:32   -13.197674  -0.22       c   -0.0000
iter:   5 17:58:55   -13.251805  -0.68       c   -0.0000
iter:   6 17:59:13   -13.268643  -0.71       c   -0.0000
iter:   7 17:59:37   -13.287541  -0.78       c   -0.0000
iter:   8 17:59:55   -13.300567  -0.82       c   -0.0000
iter:   9 18:00:13   -13.311621  -0.82       c   -0.0000
iter:  10 18:00:30   -13.318212  -0.95       c   -0.0000
iter:  11 18:00:48   -13.321832  -1.28       c   -0.0000
iter:  12 18:01:05   -13.323467  -1.69       c   -0.0000
iter:  13 18:01:23   -13.324190c -2.03       c   -0.0000
iter:  14 18:01:41   -13.324532c -2.31       c   -0.0000
iter:  15 18:01:58   -13.324732c -2.60       c   -0.0000
iter:  16 18:02:15   -13.324860c -2.80       c   -0.0000
iter:  17 18:02:27   -13.324949c -2.86       c   -0.0000
iter:  18 18:02:39   -13.325018c -2.92       c   -0.0000
iter:  19 18:02:51   -13.325076c -2.99       c   -0.0000
iter:  20 18:03:03   -13.325123c -3.04       c   -0.0000
iter:  21 18:03:15   -13.325158c -3.11       c   -0.0000
iter:  22 18:03:19   -13.325180c -3.29       c   -0.0000
iter:  23 18:03:23   -13.325193c -3.60       c   -0.0000
iter:  24 18:03:34   -13.325200c -3.95       c   -0.0000
iter:  25 18:03:46   -13.325203c -4.21       c   -0.0000
iter:  26 18:03:49   -13.325205c -4.41       c   -0.0000
iter:  27 18:03:53   -13.325207c -4.62       c   -0.0000
iter:  28 18:03:57   -13.325208c -4.79       c   -0.0000
iter:  29 18:04:00   -13.325209c -4.80       c   -0.0000
iter:  30 18:04:04   -13.325209c -4.74       c   -0.0000
iter:  31 18:04:08   -13.325210c -4.73       c   -0.0000
iter:  32 18:04:11   -13.325210c -4.84       c   -0.0000
iter:  33 18:04:15   -13.325211c -5.05       c   -0.0000
iter:  34 18:04:18   -13.325211c -5.30       c   -0.0000
iter:  35 18:04:22   -13.325211c -5.55       c   -0.0000
iter:  36 18:04:25   -13.325211c -5.83       c   -0.0000
iter:  37 18:04:29   -13.325211c -6.15       c   -0.0000
iter:  38 18:04:32   -13.325211c -6.49       c   -0.0000
iter:  39 18:04:36   -13.325211c -6.72       c   -0.0000
iter:  40 18:04:39   -13.325211c -6.76       c   -0.0000
iter:  41 18:04:43   -13.325211c -6.70       c   -0.0000
iter:  42 18:04:47   -13.325211c -6.64       c   -0.0000
iter:  43 18:04:50   -13.325211c -6.60       c   -0.0000
iter:  44 18:04:54   -13.325211c -6.58       c   -0.0000
iter:  45 18:04:57   -13.325211c -6.57       c   -0.0000
iter:  46 18:05:01   -13.325211c -6.54       c   -0.0000
iter:  47 18:05:13   -13.325211c -6.34       c   -0.0000
iter:  48 18:05:16   -13.325211c -6.74       c   -0.0000
iter:  49 18:05:20   -13.325211c -7.67c      c   -0.0000

Occupied states converged after 175 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  18:05:20  -10.915831     3.9e+00
iter:   2  18:05:21  -10.969448     2.2e+00
iter:   3  18:05:21  -11.148410     8.0e+00
iter:   4  18:05:21  -11.146604     1.3e+01
iter:   5  18:05:22  -11.145574     8.8e+00
iter:   6  18:05:22  -11.157446     4.8e+00
iter:   7  18:05:23  -11.182332     7.0e+00
iter:   8  18:05:23  -11.211259     6.4e+00
iter:   9  18:05:23  -11.233486     3.9e+00
iter:  10  18:05:24  -11.250783     3.1e+00
iter:  11  18:05:24  -11.264455     3.0e+00
iter:  12  18:05:25  -11.275871     2.2e+00
iter:  13  18:05:25  -11.283607     1.4e+00
iter:  14  18:05:25  -11.287479     1.5e+00
iter:  15  18:05:26  -11.288652     1.7e+00
iter:  16  18:05:26  -11.288641     1.3e+00
iter:  17  18:05:27  -11.288220     9.4e-01
iter:  18  18:05:27  -11.287571     1.2e+00
iter:  19  18:05:27  -11.287057     1.9e+00
iter:  20  18:05:28  -11.287429     2.0e+00
iter:  21  18:05:28  -11.288916     1.3e+00
iter:  22  18:05:28  -11.290853     6.3e-01
iter:  23  18:05:29  -11.292687     5.6e-01
iter:  24  18:05:29  -11.294374     6.7e-01
iter:  25  18:05:30  -11.295944     5.5e-01
iter:  26  18:05:30  -11.297211     2.9e-01
iter:  27  18:05:31  -11.298000     1.4e-01
iter:  28  18:05:31  -11.298370     1.1e-01
iter:  29  18:05:31  -11.298501     1.2e-01
iter:  30  18:05:32  -11.298527     1.2e-01
iter:  31  18:05:32  -11.298497     1.1e-01
iter:  32  18:05:32  -11.298401     1.1e-01
iter:  33  18:05:33  -11.298255     1.2e-01
iter:  34  18:05:33  -11.298132     1.3e-01
iter:  35  18:05:34  -11.298130     1.4e-01
iter:  36  18:05:34  -11.298283     1.3e-01
iter:  37  18:05:34  -11.298528     1.0e-01
iter:  38  18:05:35  -11.298770     6.9e-02
iter:  39  18:05:35  -11.298957     4.2e-02
iter:  40  18:05:36  -11.299089     2.5e-02
iter:  41  18:05:36  -11.299179     1.5e-02
iter:  42  18:05:36  -11.299236     9.4e-03
iter:  43  18:05:37  -11.299268     5.9e-03
iter:  44  18:05:37  -11.299280     4.5e-03
iter:  45  18:05:38  -11.299277     4.8e-03
iter:  46  18:05:38  -11.299264     6.4e-03
iter:  47  18:05:38  -11.299244     8.7e-03
iter:  48  18:05:39  -11.299226     1.1e-02
iter:  49  18:05:39  -11.299216     1.3e-02
iter:  50  18:05:40  -11.299220     1.3e-02
iter:  51  18:05:40  -11.299236     1.0e-02
iter:  52  18:05:40  -11.299258     7.0e-03
iter:  53  18:05:41  -11.299278     4.1e-03
iter:  54  18:05:41  -11.299293     2.2e-03
iter:  55  18:05:41  -11.299303     1.1e-03
iter:  56  18:05:42  -11.299308     5.1e-04
iter:  57  18:05:42  -11.299310     2.1e-04

LUMO converged after 57 iterations

Converged after 49 iterations.

Dipole moment: (0.000000, 0.000053, 0.258682) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.389244)
   1 H  ( 0.000000,  0.000000,  0.003011)
   2 H  ( 0.000000,  0.000000,  0.003004)
   3 H  ( 0.000000,  0.000000,  0.003004)

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

Kinetic:        +19.853743
Potential:      -20.453790
External:        +0.000000
XC:             -12.976490
Entropy (-ST):   +0.000000
Local:           +0.251325
SIC:             +0.000000
--------------------------
Free energy:    -13.325211
Extrapolated:   -13.325211

Spin contamination: 0.911229 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.12884    1.00000    -26.06145    1.00000
    1    -15.23565    1.00000    -15.51734    1.00000
    2    -15.23551    1.00000    -15.51708    1.00000
    3     -2.55515    1.00000    -12.77826    1.00000
    4     -9.49498    0.00000     -1.80437    0.00000
    5     -1.01326    0.00000     -0.04238    0.00000
    6     -1.01316    0.00000     -0.04233    0.00000

Fermi level: inf

Writing to mixedconverged.gpw (mode='')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.107     0.107   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.629     0.009   0.0% |
 Atomic:                                     0.061     0.061   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.008     0.008   0.0% |
 Communicate:                                0.047     0.047   0.0% |
 Hartree integrate/restrict:                 0.151     0.151   0.0% |
 Poisson:                                    0.832     0.034   0.0% |
  Communicate from 1D:                       0.131     0.131   0.0% |
  Communicate from 2D:                       0.116     0.116   0.0% |
  Communicate to 1D:                         0.138     0.138   0.0% |
  Communicate to 2D:                         0.158     0.158   0.0% |
  FFT 1D:                                    0.090     0.090   0.0% |
  FFT 2D:                                    0.165     0.165   0.0% |
 XC 3D grid:                                 3.495     3.495   0.5% |
 vbar:                                       0.025     0.025   0.0% |
LCAO initialization:                         0.051     0.031   0.0% |
 LCAO eigensolver:                           0.005     0.000   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 0.000     0.000   0.0% |
  Orbital Layouts:                           0.000     0.000   0.0% |
  Potential matrix:                          0.003     0.003   0.0% |
 LCAO to grid:                               0.012     0.012   0.0% |
 Set positions (LCAO WFS):                   0.004     0.001   0.0% |
  Basic WFS set positions:                   0.000     0.000   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.001     0.001   0.0% |
  ST tci:                                    0.001     0.001   0.0% |
  mktci:                                     0.001     0.001   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 674.677     0.507   0.1% |
 Apply hamiltonian:                          0.435     0.435   0.1% |
 Density:                                    0.090     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.078     0.078   0.0% |
  Multipole moments:                         0.001     0.001   0.0% |
  Pseudo density:                            0.010     0.010   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 668.327    11.746   1.7% ||
  Apply hamiltonian:                         3.196     3.196   0.5% |
  Density:                                   2.703     0.001   0.0% |
   Atomic density matrices:                  0.033     0.033   0.0% |
   Mix:                                      2.361     2.361   0.3% |
   Multipole moments:                        0.004     0.004   0.0% |
   Pseudo density:                           0.303     0.303   0.0% |
    Symmetrize density:                      0.001     0.001   0.0% |
  Get Search Direction:                     77.805    77.805  11.4% |----|
  Hamiltonian:                              55.946     0.094   0.0% |
   Atomic:                                   0.751     0.751   0.1% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.059     0.059   0.0% |
   Communicate:                              0.596     0.596   0.1% |
   Hartree integrate/restrict:               1.848     1.848   0.3% |
   New Kinetic Energy:                       1.771     1.771   0.3% |
   Poisson:                                 11.570     0.427   0.1% |
    Communicate from 1D:                     1.696     1.696   0.2% |
    Communicate from 2D:                     1.572     1.572   0.2% |
    Communicate to 1D:                       1.407     1.407   0.2% |
    Communicate to 2D:                       1.882     1.882   0.3% |
    FFT 1D:                                  1.714     1.714   0.3% |
    FFT 2D:                                  2.871     2.871   0.4% |
   XC 3D grid:                              38.944    38.944   5.7% |-|
   vbar:                                     0.312     0.312   0.0% |
  Inner loop:                              496.229     6.159   0.9% |
   Energy and gradients:                    15.780     0.596   0.1% |
    Unitary gradients:                       1.679     1.679   0.2% |
    e/g grid calculations:                  13.505     0.731   0.1% |
     Apply hamiltonian:                     12.775    12.775   1.9% ||
   Partial Hessian diagonalization:        212.023     0.054   0.0% |
    FD Hessian vector product:             211.943     1.923   0.3% |
     Energy and gradients:                  11.938     0.455   0.1% |
      Unitary gradients:                     1.254     1.254   0.2% |
      e/g grid calculations:                10.228     0.589   0.1% |
       Apply hamiltonian:                    9.640     9.640   1.4% ||
     Unitary matrix:                         0.020     0.020   0.0% |
     Update Kohn-Sham energy:              198.061     0.053   0.0% |
      Density:                               7.292     0.002   0.0% |
       Atomic density matrices:              0.094     0.094   0.0% |
       Mix:                                  6.297     6.297   0.9% |
       Multipole moments:                    0.010     0.010   0.0% |
       Pseudo density:                       0.888     0.887   0.1% |
        Symmetrize density:                  0.002     0.002   0.0% |
      Hamiltonian:                         190.716     0.259   0.0% |
       Atomic:                               2.473     2.473   0.4% |
        XC Correction:                       0.000     0.000   0.0% |
       Calculate atomic Hamiltonians:        0.184     0.184   0.0% |
       Communicate:                          1.922     1.922   0.3% |
       Hartree integrate/restrict:           5.759     5.759   0.8% |
       New Kinetic Energy:                   5.486     5.486   0.8% |
       Poisson:                             32.078     1.237   0.2% |
        Communicate from 1D:                 5.060     5.060   0.7% |
        Communicate from 2D:                 4.420     4.420   0.6% |
        Communicate to 1D:                   4.528     4.528   0.7% |
        Communicate to 2D:                   5.613     5.613   0.8% |
        FFT 1D:                              3.960     3.960   0.6% |
        FFT 2D:                              7.259     7.259   1.1% |
       XC 3D grid:                         141.734   141.734  20.7% |-------|
       vbar:                                 0.823     0.823   0.1% |
    Initial Krylov subspace:                 0.015     0.011   0.0% |
     Modified Gram-Schmidt:                  0.004     0.004   0.0% |
    Krylov subspace augmentation:            0.003     0.000   0.0% |
     Modified Gram-Schmidt:                  0.002     0.002   0.0% |
     New directions:                         0.000     0.000   0.0% |
    Preconditioner calculation:              0.001     0.001   0.0% |
    Rayleigh matrix diagonalization:         0.004     0.004   0.0% |
    Rayleigh matrix formation:               0.001     0.001   0.0% |
    Residual calculation:                    0.001     0.001   0.0% |
    Ritz vector calculation:                 0.001     0.001   0.0% |
   Unitary matrix:                           0.027     0.027   0.0% |
   Update Kohn-Sham energy:                262.239     0.063   0.0% |
    Density:                                 9.824     0.003   0.0% |
     Atomic density matrices:                0.116     0.116   0.0% |
     Mix:                                    8.523     8.523   1.2% |
     Multipole moments:                      0.013     0.013   0.0% |
     Pseudo density:                         1.168     1.166   0.2% |
      Symmetrize density:                    0.002     0.002   0.0% |
    Hamiltonian:                           252.352     0.333   0.0% |
     Atomic:                                 3.290     3.290   0.5% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.267     0.267   0.0% |
     Communicate:                            2.548     2.548   0.4% |
     Hartree integrate/restrict:             7.608     7.608   1.1% |
     New Kinetic Energy:                     7.233     7.233   1.1% |
     Poisson:                               43.315     1.648   0.2% |
      Communicate from 1D:                   6.739     6.739   1.0% |
      Communicate from 2D:                   5.910     5.910   0.9% |
      Communicate to 1D:                     6.079     6.079   0.9% |
      Communicate to 2D:                     7.697     7.697   1.1% |
      FFT 1D:                                5.468     5.468   0.8% |
      FFT 2D:                                9.775     9.775   1.4% ||
     XC 3D grid:                           186.588   186.588  27.3% |----------|
     vbar:                                   1.169     1.169   0.2% |
  LUMO gradient:                            13.242     5.656   0.8% |
   Apply hamiltonian:                        7.587     7.587   1.1% |
  Orthonormalize:                            7.461     0.056   0.0% |
   Orthonormalize:                           0.045     0.000   0.0% |
    calc_s_matrix:                           0.011     0.011   0.0% |
    inverse-cholesky:                        0.006     0.006   0.0% |
    projections:                             0.009     0.009   0.0% |
    rotate_psi_s:                            0.017     0.017   0.0% |
   calc_s_matrix:                            2.726     2.726   0.4% |
   inverse-cholesky:                         0.215     0.215   0.0% |
   projections:                              0.355     0.355   0.1% |
   rotate_psi_s:                             4.064     4.064   0.6% |
 Hamiltonian:                                2.328     0.005   0.0% |
  Atomic:                                    0.032     0.032   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.001     0.001   0.0% |
  Communicate:                               0.025     0.025   0.0% |
  Hartree integrate/restrict:                0.061     0.061   0.0% |
  New Kinetic Energy:                        0.064     0.064   0.0% |
  Poisson:                                   0.510     0.023   0.0% |
   Communicate from 1D:                      0.070     0.070   0.0% |
   Communicate from 2D:                      0.070     0.070   0.0% |
   Communicate to 1D:                        0.081     0.081   0.0% |
   Communicate to 2D:                        0.091     0.091   0.0% |
   FFT 1D:                                   0.071     0.071   0.0% |
   FFT 2D:                                   0.104     0.104   0.0% |
  XC 3D grid:                                1.614     1.614   0.2% |
  vbar:                                      0.016     0.016   0.0% |
 Inner loop:                                 2.814     0.104   0.0% |
  Energy and gradients:                      0.151     0.006   0.0% |
   Unitary gradients:                        0.017     0.017   0.0% |
   e/g grid calculations:                    0.128     0.006   0.0% |
    Apply hamiltonian:                       0.122     0.122   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   2.558     0.001   0.0% |
   Density:                                  0.083     0.000   0.0% |
    Atomic density matrices:                 0.001     0.001   0.0% |
    Mix:                                     0.073     0.073   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.009     0.009   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              2.475     0.003   0.0% |
    Atomic:                                  0.032     0.032   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.017     0.017   0.0% |
    Hartree integrate/restrict:              0.076     0.076   0.0% |
    New Kinetic Energy:                      0.073     0.073   0.0% |
    Poisson:                                 0.521     0.018   0.0% |
     Communicate from 1D:                    0.077     0.077   0.0% |
     Communicate from 2D:                    0.064     0.064   0.0% |
     Communicate to 1D:                      0.072     0.072   0.0% |
     Communicate to 2D:                      0.095     0.095   0.0% |
     FFT 1D:                                 0.071     0.071   0.0% |
     FFT 2D:                                 0.123     0.123   0.0% |
    XC 3D grid:                              1.741     1.741   0.3% |
    vbar:                                    0.013     0.013   0.0% |
 Orthonormalize:                             0.029     0.000   0.0% |
  Orthonormalize:                            0.029     0.000   0.0% |
   calc_s_matrix:                            0.010     0.010   0.0% |
   inverse-cholesky:                         0.001     0.001   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.016     0.016   0.0% |
 Subspace diag:                              0.148     0.000   0.0% |
  calc_h_matrix:                             0.130     0.015   0.0% |
   Apply hamiltonian:                        0.115     0.115   0.0% |
  diagonalize:                               0.002     0.002   0.0% |
  rotate_psi:                                0.016     0.016   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.746     4.746   0.7% |
-------------------------------------------------------------------
Total:                                               684.212 100.0%

Memory usage: 1.18 GiB
Date: Thu Jul 13 18:05:46 2023
