
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-21
Date:   Fri Oct 20 15:00:51 2023
Arch:   x86_64
Pid:    282085
CWD:    /users/home/aes38/Rydberg/new/water/pw
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
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: 48
OpenMP: False
OMP_NUM_THREADS: 1

Input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: True,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {ecut: 600.0,
         name: pw}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

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
  
    # LCAO basis set for O:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  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
  
    # LCAO basis set for H:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

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.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients: 295641 (reduced to 147821)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: # Uniform distribution of occupation numbers 

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
 

Densities:
  Coarse grid: 135*144*140 grid
  Fine grid: 270*288*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 270*288*280 grid
  Using the PBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1201.04 MiB
  Calculator: 95.05 MiB
    Density: 28.57 MiB
      Arrays: 15.14 MiB
      Localized functions: 13.43 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.57 MiB
      Arrays: 11.25 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.33 MiB
    Wavefunctions: 54.91 MiB
      Arrays psit_nG: 1.32 MiB
      Eigensolver: 0.24 MiB
      Projections: 0.00 MiB
      Projectors: 0.40 MiB
      PW-descriptor: 52.95 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 3
Number of atomic orbitals: 23
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: all

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  14 bands from LCAO basis set

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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   135     0.1481
  2. axis:    no     0.000000   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   140     0.1470

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1482

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 15:01:15   -13.809284  +0.62  -1.13    -0.0000
iter:   2 15:01:21   -14.153878  +0.02  -1.62    -0.0000
iter:   3 15:01:26   -14.303371  -0.27  -1.80    +0.0000
iter:   4 15:01:32   -14.357882  -0.90  -1.94    -0.0000
iter:   5 15:01:37   -14.372354  -1.66  -2.71    +0.0000
iter:   6 15:01:43   -14.374883  -2.09  -2.95    -0.0000
iter:   7 15:01:48   -14.376920  -2.17  -2.88    +0.0000
iter:   8 15:01:54   -14.377183c -2.50  -3.04    +0.0000
iter:   9 15:01:59   -14.377478c -3.64  -3.61    +0.0000
iter:  10 15:02:05   -14.377511c -3.89  -4.12c   +0.0000
iter:  11 15:02:10   -14.377539c -4.15  -3.98    -0.0000
iter:  12 15:02:16   -14.377547c -4.47  -4.04c   +0.0000
iter:  13 15:02:21   -14.377549c -4.89  -4.83c   +0.0000
iter:  14 15:02:27   -14.377550c -5.49  -4.83c   +0.0000
iter:  15 15:02:33   -14.377550c -6.16  -5.19c   +0.0000
iter:  16 15:02:38   -14.377550c -6.55  -5.09c   -0.0000
iter:  17 15:02:44   -14.377550c -6.81  -5.36c   +0.0000
iter:  18 15:02:49   -14.377550c -7.64c -5.72c   -0.0000

Occupied states converged after 19 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:02:50    1.792712     3.6e+01
iter:   2  15:02:51    1.510341     2.9e+01
iter:   3  15:02:51    1.266079     2.3e+01
iter:   4  15:02:52    1.049563     1.8e+01
iter:   5  15:02:52    0.861518     1.4e+01
iter:   6  15:02:53    0.700206     1.1e+01
iter:   7  15:02:53    0.561417     8.6e+00
iter:   8  15:02:54    0.442041     6.7e+00
iter:   9  15:02:54    0.339480     5.3e+00
iter:  10  15:02:55    0.251320     4.3e+00
iter:  11  15:02:55    0.175458     3.5e+00
iter:  12  15:02:56    0.110076     2.9e+00
iter:  13  15:02:56    0.053607     2.6e+00
iter:  14  15:02:57    0.004690     2.3e+00
iter:  15  15:02:57   -0.037857     2.2e+00
iter:  16  15:02:58   -0.075058     2.1e+00
iter:  17  15:02:58   -0.107798     2.0e+00
iter:  18  15:02:59   -0.136843     2.0e+00
iter:  19  15:02:59   -0.162850     2.0e+00
iter:  20  15:03:00   -0.186375     2.0e+00
iter:  21  15:03:00   -0.207893     2.0e+00
iter:  22  15:03:01   -0.227795     2.0e+00
iter:  23  15:03:01   -0.246408     1.9e+00
iter:  24  15:03:02   -0.263994     1.9e+00
iter:  25  15:03:02   -0.280766     1.9e+00
iter:  26  15:03:03   -0.296889     1.8e+00
iter:  27  15:03:03   -0.312490     1.8e+00
iter:  28  15:03:04   -0.327665     1.7e+00
iter:  29  15:03:05   -0.342484     1.7e+00
iter:  30  15:03:05   -0.356997     1.6e+00
iter:  31  15:03:06   -0.371236     1.6e+00
iter:  32  15:03:06   -0.385224     1.5e+00
iter:  33  15:03:07   -0.398976     1.4e+00
iter:  34  15:03:07   -0.412503     1.4e+00
iter:  35  15:03:08   -0.425811     1.3e+00
iter:  36  15:03:08   -0.438909     1.3e+00
iter:  37  15:03:09   -0.451807     1.2e+00
iter:  38  15:03:09   -0.464522     1.2e+00
iter:  39  15:03:10   -0.477075     1.1e+00
iter:  40  15:03:10   -0.489498     1.1e+00
iter:  41  15:03:11   -0.501832     1.0e+00
iter:  42  15:03:11   -0.514136     9.9e-01
iter:  43  15:03:12   -0.526484     9.5e-01
iter:  44  15:03:12   -0.538973     9.1e-01
iter:  45  15:03:13   -0.551720     8.7e-01
iter:  46  15:03:13   -0.564863     8.2e-01
iter:  47  15:03:14   -0.578548     7.8e-01
iter:  48  15:03:14   -0.592909     7.4e-01
iter:  49  15:03:15   -0.608034     6.9e-01
iter:  50  15:03:15   -0.623947     6.5e-01
iter:  51  15:03:16   -0.640597     6.0e-01
iter:  52  15:03:16   -0.657874     5.5e-01
iter:  53  15:03:17   -0.675633     5.1e-01
iter:  54  15:03:17   -0.693723     4.7e-01
iter:  55  15:03:18   -0.711996     4.3e-01
iter:  56  15:03:18   -0.730310     3.9e-01
iter:  57  15:03:19   -0.748524     3.5e-01
iter:  58  15:03:19   -0.766465     3.2e-01
iter:  59  15:03:20   -0.783896     2.9e-01
iter:  60  15:03:20   -0.800521     2.6e-01
iter:  61  15:03:21   -0.816064     2.4e-01
iter:  62  15:03:21   -0.830388     2.2e-01
iter:  63  15:03:22   -0.843486     2.0e-01
iter:  64  15:03:22   -0.855400     1.9e-01
iter:  65  15:03:23   -0.866161     1.8e-01
iter:  66  15:03:23   -0.875795     1.7e-01
iter:  67  15:03:24   -0.884348     1.6e-01
iter:  68  15:03:24   -0.891901     1.6e-01
iter:  69  15:03:25   -0.898578     1.5e-01
iter:  70  15:03:25   -0.904564     1.5e-01
iter:  71  15:03:26   -0.910137     1.5e-01
iter:  72  15:03:26   -0.915685     1.5e-01
iter:  73  15:03:27   -0.921613     1.4e-01
iter:  74  15:03:28   -0.928195     1.4e-01
iter:  75  15:03:28   -0.935576     1.3e-01
iter:  76  15:03:29   -0.943934     1.2e-01
iter:  77  15:03:29   -0.953630     1.1e-01
iter:  78  15:03:30   -0.965151     9.5e-02
iter:  79  15:03:30   -0.978752     8.0e-02
iter:  80  15:03:31   -0.993885     6.6e-02
iter:  81  15:03:31   -1.008966     5.4e-02
iter:  82  15:03:32   -1.021996     4.6e-02
iter:  83  15:03:32   -1.032384     4.0e-02
iter:  84  15:03:33   -1.040421     3.7e-02
iter:  85  15:03:33   -1.046292     3.7e-02
iter:  86  15:03:34   -1.050541     4.1e-02
iter:  87  15:03:34   -1.052622     4.9e-02
iter:  88  15:03:35   -1.049836     6.0e-02
iter:  89  15:03:35   -1.043549     7.6e-02
iter:  90  15:03:36   -1.035996     9.4e-02
iter:  91  15:03:36   -1.026311     1.1e-01
iter:  92  15:03:37   -1.013715     1.3e-01
iter:  93  15:03:37   -1.001544     1.5e-01
iter:  94  15:03:38   -0.992910     1.6e-01
iter:  95  15:03:38   -0.990198     1.5e-01
iter:  96  15:03:39   -0.997272     1.3e-01
iter:  97  15:03:39   -1.009280     1.0e-01
iter:  98  15:03:40   -1.025083     6.7e-02
iter:  99  15:03:40   -1.038652     3.9e-02
iter: 100  15:03:41   -1.048834     2.2e-02
iter: 101  15:03:41   -1.053728     1.4e-02
iter: 102  15:03:42   -1.054318     1.1e-02
iter: 103  15:03:42   -1.052716     9.8e-03
iter: 104  15:03:43   -1.053476     7.0e-03
iter: 105  15:03:43   -1.054862     6.4e-03
iter: 106  15:03:44   -1.057732     6.5e-03
iter: 107  15:03:44   -1.059975     5.2e-03
iter: 108  15:03:45   -1.060923     3.6e-03
iter: 109  15:03:45   -1.061943     2.4e-03
iter: 110  15:03:46   -1.062066     2.8e-03
iter: 111  15:03:46   -1.061433     3.2e-03
iter: 112  15:03:47   -1.060340     2.7e-03
iter: 113  15:03:47   -1.056303     2.3e-03
iter: 114  15:03:48   -1.051537     2.0e-03
iter: 115  15:03:48   -1.050751     1.5e-03
iter: 116  15:03:49   -1.051820     1.1e-03
iter: 117  15:03:49   -1.052553     7.2e-04
iter: 118  15:03:50   -1.053050     4.0e-04

Unoccupied orbitals converged after 118 iterations

Converged after 18 iterations.

Dipole moment: (0.000000, 0.000000, -0.373107) |e|*Ang

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

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

Kinetic:        +15.992686
Potential:      -17.671293
External:        +0.000000
XC:             -12.868599
Entropy (-ST):   +0.000000
Local:           +0.169656
SIC:             +0.000000
--------------------------
Free energy:    -14.377550
Extrapolated:   -14.377550

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.38817    1.00000    -25.38817    1.00000
    1    -13.20086    1.00000    -13.20086    1.00000
    2     -9.33242    1.00000     -9.33242    1.00000
    3     -7.24509    1.00000     -7.24509    1.00000
    4     -0.92637    0.00000     -0.92637    0.00000
    5      0.01594    0.00000      0.01594    0.00000
    6      0.21542    0.00000      0.21554    0.00000
    7      0.30086    0.00000      0.30090    0.00000
    8      0.31484    0.00000      0.31484    0.00000
    9      0.32060    0.00000      0.32059    0.00000
   10      0.34808    0.00000      0.34809    0.00000
   11      0.44545    0.00000      0.44547    0.00000
   12      0.48234    0.00000      0.48252    0.00000
   13      0.67608    0.00000      0.67784    0.00000

Fermi level: -5.14529

Gap: 6.319 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])
Writing to ground.gpw (mode='all')

Timing:                               incl.     excl.
------------------------------------------------------------
Hamiltonian:                          2.483     0.142   0.1% |
 Atomic:                              0.000     0.000   0.0% |
  XC Correction:                      0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:       0.057     0.057   0.0% |
 Communicate:                         0.045     0.045   0.0% |
 Initialize Hamiltonian:              0.001     0.001   0.0% |
 Poisson:                             0.004     0.004   0.0% |
 XC 3D grid:                          2.234     2.234   1.2% |
LCAO initialization:                  2.410     0.169   0.1% |
 LCAO eigensolver:                    0.011     0.000   0.0% |
  Calculate projections:              0.000     0.000   0.0% |
  DenseAtomicCorrection:              0.000     0.000   0.0% |
  Distribute overlap matrix:          0.008     0.008   0.0% |
  Orbital Layouts:                    0.002     0.002   0.0% |
  Potential matrix:                   0.000     0.000   0.0% |
 LCAO to grid:                        2.227     2.227   1.2% |
 Set positions (LCAO WFS):            0.003     0.000   0.0% |
  Basic WFS set positions:            0.000     0.000   0.0% |
  Basis functions set positions:      0.000     0.000   0.0% |
  P tci:                              0.000     0.000   0.0% |
  ST tci:                             0.001     0.001   0.0% |
  mktci:                              0.002     0.002   0.0% |
PWDescriptor:                         0.273     0.273   0.1% |
SCF-cycle:                          172.325     0.095   0.1% |
 Apply H:                             0.950     0.948   0.5% |
  HMM T:                              0.002     0.002   0.0% |
 Density:                             2.480     0.000   0.0% |
  Atomic density matrices:            0.001     0.001   0.0% |
  Mix:                                2.077     2.077   1.1% |
  Multipole moments:                  0.000     0.000   0.0% |
  Pseudo density:                     0.403     0.403   0.2% |
   Symmetrize density:                0.000     0.000   0.0% |
 Direct Minimisation step:          165.770     0.621   0.3% |
  Apply H:                            9.101     9.079   4.9% |-|
   HMM T:                             0.022     0.022   0.0% |
  Density:                           47.140     0.001   0.0% |
   Atomic density matrices:           0.012     0.012   0.0% |
   Mix:                              39.488    39.488  21.3% |--------|
   Multipole moments:                 0.002     0.002   0.0% |
   Pseudo density:                    7.638     7.637   4.1% |-|
    Symmetrize density:               0.000     0.000   0.0% |
  Get Search Direction:               3.616     3.616   2.0% ||
  Gradient unoccupied orbitals:      57.313     1.919   1.0% |
   Apply H:                          54.773    54.678  29.5% |-----------|
    HMM T:                            0.095     0.095   0.1% |
   Orthonormalize:                    0.621     0.024   0.0% |
    calc_s_matrix:                    0.085     0.085   0.0% |
    inverse-cholesky:                 0.034     0.034   0.0% |
    projections:                      0.386     0.386   0.2% |
    rotate_psi_s:                     0.093     0.093   0.0% |
  Hamiltonian:                       47.835     2.798   1.5% ||
   Atomic:                            0.004     0.004   0.0% |
    XC Correction:                    0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:     1.060     1.060   0.6% |
   Communicate:                       0.873     0.873   0.5% |
   New Kinetic Energy:                0.014     0.014   0.0% |
   Poisson:                           0.074     0.074   0.0% |
   XC 3D grid:                       43.011    43.011  23.2% |--------|
  Orthonormalize:                     0.099     0.004   0.0% |
   Orthonormalize:                    0.007     0.000   0.0% |
    calc_s_matrix:                    0.001     0.001   0.0% |
    inverse-cholesky:                 0.002     0.002   0.0% |
    projections:                      0.003     0.003   0.0% |
    rotate_psi_s:                     0.001     0.001   0.0% |
   calc_s_matrix:                     0.013     0.013   0.0% |
   inverse-cholesky:                  0.006     0.006   0.0% |
   projections:                       0.054     0.054   0.0% |
   rotate_psi_s:                      0.014     0.014   0.0% |
  projections:                        0.045     0.045   0.0% |
 Hamiltonian:                         2.530     0.144   0.1% |
  Atomic:                             0.000     0.000   0.0% |
   XC Correction:                     0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:      0.056     0.056   0.0% |
  Communicate:                        0.046     0.046   0.0% |
  New Kinetic Energy:                 0.001     0.001   0.0% |
  Poisson:                            0.005     0.005   0.0% |
  XC 3D grid:                         2.279     2.279   1.2% |
 Subspace diag:                       0.499     0.000   0.0% |
  calc_h_matrix:                      0.492     0.001   0.0% |
   Apply H:                           0.491     0.490   0.3% |
    HMM T:                            0.001     0.001   0.0% |
  diagonalize:                        0.005     0.005   0.0% |
  rotate_psi:                         0.001     0.001   0.0% |
 projections:                         0.002     0.002   0.0% |
Set symmetry:                         0.000     0.000   0.0% |
Other:                                7.941     7.941   4.3% |-|
------------------------------------------------------------
Total:                                        185.433 100.0%

Memory usage: 1.50 GiB
Date: Fri Oct 20 15:03:57 2023
