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

User:   aes38@compute-25
Date:   Mon Oct  2 15:31:52 2023
Arch:   x86_64
Pid:    1122052
CWD:    /users/home/aes38/Rydberg/new/water/TPSS/fromg/secondext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
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

Reading from ../../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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: False,
                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: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: TPSS

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: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  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: 132*144*136 grid
  Fine grid: 264*288*272 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 264*288*272 grid
  Using the TPSS Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 2, 1]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 185.50 MiB
  Calculator: 37.71 MiB
    Density: 13.83 MiB
      Arrays: 13.77 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.37 MiB
      Arrays: 10.23 MiB
      XC: 1.14 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 12.51 MiB
      Arrays psit_nG: 10.61 MiB
      Eigensolver: 1.89 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 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: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                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: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

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

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: 1e-06 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.)

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
 

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

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 230.30 MiB
  Calculator: 37.71 MiB
    Density: 13.83 MiB
      Arrays: 13.77 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.37 MiB
      Arrays: 10.23 MiB
      XC: 1.14 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 12.51 MiB
      Arrays psit_nG: 10.61 MiB
      Eigensolver: 1.89 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 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: occupied

... initialized

Initializing position-dependent things.

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

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 15:32:22    -6.703700  +0.69  -4.46c   +0.0000           5
iter:   2 15:32:34    -7.581269  +1.03  -4.82c   +0.0000           6
iter:   3 15:32:47    -6.571478  +2.57  -5.04c   +0.0000           6
iter:   4 15:33:00    -7.511601  +1.68  -4.00c   +0.0000           6
iter:   5 15:33:12    -7.656303  +2.00  -5.30c   +0.0000           6
iter:   6 15:33:25    -7.979627  +1.08  -5.45c   +0.0000           6
iter:   7 15:33:36    -7.995404  +1.18  -5.20c   +0.0000           5
iter:   8 15:33:49    -8.027295  +0.92  -5.44c   +0.0000           6
iter:   9 15:33:57    -7.979565  +1.46  -4.12c   +0.0000           4
iter:  10 15:34:06    -8.061809  +0.49  -4.48c   +0.0000           4
iter:  11 15:34:15    -8.069127  +0.16  -4.66c   +0.0000           4
iter:  12 15:34:23    -8.072401  -0.13  -4.67c   +0.0000           4
iter:  13 15:34:32    -8.053872  +0.91  -4.46c   +0.0000           4
iter:  14 15:34:41    -8.075132  -0.07  -4.70c   +0.0000           4
iter:  15 15:34:49    -8.077601  -0.50  -4.65c   +0.0000           4
iter:  16 15:34:58    -8.078093c -0.55  -4.76c   +0.0000           4
iter:  17 15:35:07    -8.077340c -0.21  -5.27c   +0.0000           4
iter:  18 15:35:13    -8.079021c -1.35  -5.24c   +0.0000           3
iter:  19 15:35:20    -8.079160c -1.77  -5.02c   +0.0000           3
iter:  20 15:35:27    -8.079163c -1.57  -5.03c   +0.0000           3
iter:  21 15:35:31    -8.078296c -0.46  -4.36c   +0.0000           2
iter:  22 15:35:38    -8.079247c -2.04  -5.04c   +0.0000           3
iter:  23 15:35:43    -8.079280c -2.88  -5.18c   +0.0000           2
iter:  24 15:35:47    -8.079280c -2.37  -5.06c   +0.0000           2
iter:  25 15:35:52    -8.079246c -1.74  -4.75c   +0.0000           2
iter:  26 15:35:56    -8.079287c -2.45  -4.99c   +0.0000           2
iter:  27 15:35:59    -8.079298c -3.25  -4.73c   +0.0000           1
iter:  28 15:36:02    -8.079301c -3.42  -4.33c   +0.0000           1
iter:  29 15:36:06    -8.079299c -2.96  -5.10c   +0.0000           2
iter:  30 15:36:11    -8.079297c -2.69  -5.30c   +0.0000           2
iter:  31 15:36:14    -8.079303c -4.19  -4.95c   +0.0000           1
iter:  32 15:36:16    -8.079304c -4.27  -5.16c   +0.0000           1
iter:  33 15:36:19    -8.079304c -3.99  -4.82c   +0.0000           1
iter:  34 15:36:22    -8.079302c -3.28  -4.71c   +0.0000           1
iter:  35 15:36:24    -8.079304c -4.70  -5.41c   +0.0000           1
iter:  36 15:36:27    -8.079304c -5.07  -5.49c   +0.0000           1
iter:  37 15:36:30    -8.079304c -4.85  -5.27c   +0.0000           1
iter:  38 15:36:32    -8.079304c -4.39  -5.18c   +0.0000           1
iter:  39 15:36:35    -8.079304c -5.30  -5.75c   +0.0000           1
iter:  40 15:36:38    -8.079304c -5.45  -5.92c   +0.0000           1
iter:  41 15:36:40    -8.079304c -5.30  -5.66c   +0.0000           1
iter:  42 15:36:43    -8.079304c -5.18  -5.69c   +0.0000           1
iter:  43 15:36:46    -8.079304c -5.67  -5.96c   +0.0000           1
iter:  44 15:36:48    -8.079304c -5.91  -6.06c   +0.0000           1
iter:  45 15:36:51    -8.079304c -6.00c -6.13c   +0.0000           1

Occupied states converged after 132 e/g evaluations
Unoccupied states are not converged.

Converged after 45 iterations.

Dipole moment: (-0.000000, -0.000000, 0.363653) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.592132)
   1 H  ( 0.000000,  0.000000,  0.019939)
   2 H  ( 0.000000,  0.000000,  0.019939)

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

Kinetic:        +17.790858
Potential:      -15.258229
External:        +0.000000
XC:             -10.949466
Entropy (-ST):   +0.000000
Local:           +0.337533
SIC:             +0.000000
--------------------------
Free energy:     -8.079304
Extrapolated:    -8.079304

Spin contamination: 0.958704 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.41262    1.00000    -32.94456    1.00000
    1    -18.82150    1.00000    -18.86907    1.00000
    2    -14.99689    1.00000    -15.76580    1.00000
    3    -11.29633    0.00000    -15.56471    1.00000
    4     -1.75461    1.00000     -1.48469    0.00000
    5     -1.62451    0.00000      0.75616    0.00000
    6      7.91886    0.00000      8.07636    0.00000
    7      9.88662    0.00000      9.76369    0.00000
    8     13.47730    0.00000     11.52621    0.00000
    9     13.56696    0.00000     13.18737    0.00000
   10     18.70291    0.00000     18.28091    0.00000
   11     18.94154    0.00000     18.83924    0.00000
   12     19.43727    0.00000     19.12226    0.00000
   13     23.42372    0.00000     22.94731    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.048     0.048   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.818     0.003   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:                                0.255     0.255   0.1% |
 Hartree integrate/restrict:                 0.030     0.030   0.0% |
 Poisson:                                    0.170     0.006   0.0% |
  Communicate from 1D:                       0.031     0.031   0.0% |
  Communicate from 2D:                       0.053     0.053   0.0% |
  Communicate to 1D:                         0.023     0.023   0.0% |
  Communicate to 2D:                         0.032     0.032   0.0% |
  FFT 1D:                                    0.009     0.009   0.0% |
  FFT 2D:                                    0.017     0.017   0.0% |
 XC 3D grid:                                 1.352     1.352   0.4% |
 vbar:                                       0.007     0.007   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 295.841     0.375   0.1% |
 Apply hamiltonian:                          0.185     0.185   0.1% |
 Density:                                    0.039     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.034     0.034   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 293.501     4.566   1.5% ||
  Get Search Direction:                     19.835    19.835   6.6% |--|
  Inner loop:                              267.800     6.481   2.1% ||
   Energy and gradients:                    27.012     0.832   0.3% |
    Unitary gradients:                       1.244     1.244   0.4% |
    e/g grid calculations:                  24.935     0.830   0.3% |
     Apply hamiltonian:                     24.106    24.106   8.0% |--|
   Unitary matrix:                           0.087     0.087   0.0% |
   Update Kohn-Sham energy:                234.221     0.007   0.0% |
    Density:                                 5.451     0.004   0.0% |
     Atomic density matrices:                0.514     0.514   0.2% |
     Mix:                                    4.326     4.326   1.4% ||
     Multipole moments:                      0.015     0.015   0.0% |
     Pseudo density:                         0.592     0.588   0.2% |
      Symmetrize density:                    0.004     0.004   0.0% |
    Hamiltonian:                           228.764     0.293   0.1% |
     Atomic:                                 0.036     0.036   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.045     0.045   0.0% |
     Communicate:                           16.556    16.556   5.5% |-|
     Hartree integrate/restrict:             4.259     4.259   1.4% ||
     New Kinetic Energy:                     1.435     1.435   0.5% |
     Poisson:                               23.748     0.695   0.2% |
      Communicate from 1D:                   5.552     5.552   1.8% ||
      Communicate from 2D:                   6.389     6.389   2.1% ||
      Communicate to 1D:                     3.178     3.178   1.1% |
      Communicate to 2D:                     4.661     4.661   1.5% ||
      FFT 1D:                                1.201     1.201   0.4% |
      FFT 2D:                                2.072     2.072   0.7% |
     XC 3D grid:                           181.914   181.914  60.1% |-----------------------|
     vbar:                                   0.477     0.477   0.2% |
  Orthonormalize:                            1.300     0.020   0.0% |
   calc_s_matrix:                            0.204     0.204   0.1% |
   inverse-cholesky:                         0.206     0.206   0.1% |
   projections:                              0.013     0.013   0.0% |
   rotate_psi_s:                             0.857     0.857   0.3% |
 Hamiltonian:                                1.712     0.002   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:                               0.121     0.121   0.0% |
  Hartree integrate/restrict:                0.030     0.030   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.172     0.005   0.0% |
   Communicate from 1D:                      0.031     0.031   0.0% |
   Communicate from 2D:                      0.056     0.056   0.0% |
   Communicate to 1D:                        0.024     0.024   0.0% |
   Communicate to 2D:                        0.031     0.031   0.0% |
   FFT 1D:                                   0.009     0.009   0.0% |
   FFT 2D:                                   0.015     0.015   0.0% |
  XC 3D grid:                                1.372     1.372   0.5% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.030     0.000   0.0% |
  Orthonormalize:                            0.030     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.020     0.020   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.990     4.990   1.6% ||
-------------------------------------------------------------------
Total:                                               302.699 100.0%

Memory usage: 447.07 MiB
Date: Mon Oct  2 15:36:55 2023
