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

User:   aes38@compute-16
Date:   Mon Oct  2 16:14:32 2023
Arch:   x86_64
Pid:    1139247
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: 187.09 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: 232.12 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 16:15:04    -6.862124  +0.67  -5.19c   -2.0000           6
iter:   2 16:15:17    -7.700668  +1.03  -4.85c   -2.0000           6
iter:   3 16:15:29    -6.741934  +2.55  -4.85c   -2.0000           6
iter:   4 16:15:42    -7.616872  +1.71  -4.96c   -2.0000           6
iter:   5 16:15:52    -7.728454  +2.04  -4.87c   -2.0000           5
iter:   6 16:16:05    -8.072999  +0.98  -4.97c   -2.0000           6
iter:   7 16:16:16    -8.092571  +1.04  -5.32c   -2.0000           5
iter:   8 16:16:28    -8.105600  +1.01  -5.40c   -2.0000           6
iter:   9 16:16:37    -8.094427  +1.26  -4.22c   -2.0000           4
iter:  10 16:16:46    -8.137391  +0.76  -4.57c   -2.0000           4
iter:  11 16:16:54    -8.153323  -0.04  -4.81c   -2.0000           4
iter:  12 16:17:03    -8.155666  -0.38  -4.83c   -2.0000           4
iter:  13 16:17:14    -8.138443  +0.86  -5.35c   -2.0000           5
iter:  14 16:17:20    -8.154567  +0.24  -4.96c   -2.0000           3
iter:  15 16:17:29    -8.159294  -0.50  -5.01c   -2.0000           4
iter:  16 16:17:38    -8.160631  -1.45  -4.73c   -2.0000           4
iter:  17 16:17:44    -8.160255c -0.63  -4.71c   -2.0000           3
iter:  18 16:17:51    -8.160562c -0.82  -4.71c   -2.0000           3
iter:  19 16:17:56    -8.160865c -1.18  -4.88c   -2.0000           2
iter:  20 16:18:02    -8.161019c -1.70  -5.17c   -2.0000           3
iter:  21 16:18:07    -8.161086c -2.44  -4.50c   -2.0000           2
iter:  22 16:18:11    -8.160975c -1.31  -4.43c   -2.0000           2
iter:  23 16:18:16    -8.161104c -2.18  -4.96c   -2.0000           2
iter:  24 16:18:21    -8.161124c -2.96  -5.23c   -2.0000           2
iter:  25 16:18:25    -8.161127c -3.06  -4.88c   -2.0000           2
iter:  26 16:18:30    -8.161115c -2.26  -4.86c   -2.0000           2
iter:  27 16:18:33    -8.161130c -3.21  -4.64c   -2.0000           1
iter:  28 16:18:35    -8.161132c -3.61  -4.82c   -2.0000           1
iter:  29 16:18:41    -8.161132c -3.67  -5.14c   -2.0000           2
iter:  30 16:18:47    -8.161129c -2.95  -5.17c   -2.0000           3
iter:  31 16:18:50    -8.161133c -3.91  -5.12c   -2.0000           1
iter:  32 16:18:53    -8.161133c -4.42  -5.35c   -2.0000           1
iter:  33 16:18:55    -8.161133c -4.57  -5.19c   -2.0000           1
iter:  34 16:18:58    -8.161133c -4.31  -5.17c   -2.0000           1
iter:  35 16:19:01    -8.161133c -4.78  -5.35c   -2.0000           1
iter:  36 16:19:03    -8.161133c -5.19  -5.41c   -2.0000           1
iter:  37 16:19:06    -8.161133c -5.07  -5.36c   -2.0000           1
iter:  38 16:19:08    -8.161133c -5.00  -5.49c   -2.0000           1
iter:  39 16:19:11    -8.161133c -5.54  -5.93c   -2.0000           1
iter:  40 16:19:14    -8.161133c -6.02c -5.99c   -2.0000           1

Occupied states converged after 125 e/g evaluations
Unoccupied states are not converged.

Converged after 40 iterations.

Dipole moment: (-0.000000, -0.000000, 0.353532) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.743806)
   1 H  ( 0.000000,  0.000000, -0.007991)
   2 H  ( 0.000000,  0.000000, -0.007991)

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

Kinetic:        +18.256490
Potential:      -15.584415
External:        +0.000000
XC:             -11.171025
Entropy (-ST):   +0.000000
Local:           +0.337818
SIC:             +0.000000
--------------------------
Free energy:     -8.161133
Extrapolated:    -8.161133

Spin contamination: 0.013185 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.09926    1.00000    -32.94113    1.00000
    1    -18.23990    1.00000    -19.12246    1.00000
    2    -14.74675    1.00000    -15.68509    1.00000
    3    -11.04754    0.00000    -15.54955    1.00000
    4     -0.93194    0.00000     -1.95821    0.00000
    5      1.12968    0.00000     -1.77221    1.00000
    6      8.35743    0.00000      7.93098    0.00000
    7     10.39297    0.00000      9.58068    0.00000
    8     13.59669    0.00000     11.62834    0.00000
    9     13.67787    0.00000     13.28481    0.00000
   10     18.70638    0.00000     18.49439    0.00000
   11     19.22780    0.00000     18.81670    0.00000
   12     19.76102    0.00000     19.01435    0.00000
   13     23.70202    0.00000     22.90031    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.044     0.044   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.854     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:                                0.261     0.261   0.1% |
 Hartree integrate/restrict:                 0.027     0.027   0.0% |
 Poisson:                                    0.203     0.007   0.0% |
  Communicate from 1D:                       0.062     0.062   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:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.017     0.017   0.0% |
 XC 3D grid:                                 1.354     1.354   0.5% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 278.627     0.366   0.1% |
 Apply hamiltonian:                          0.183     0.183   0.1% |
 Density:                                    0.038     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.033     0.033   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:                 276.275     3.995   1.4% ||
  Get Search Direction:                     17.535    17.535   6.1% |-|
  Inner loop:                              253.626     6.256   2.2% ||
   Energy and gradients:                    25.592     0.832   0.3% |
    Unitary gradients:                       1.080     1.080   0.4% |
    e/g grid calculations:                  23.680     0.865   0.3% |
     Apply hamiltonian:                     22.816    22.816   8.0% |--|
   Unitary matrix:                           0.053     0.053   0.0% |
   Update Kohn-Sham energy:                221.725     0.006   0.0% |
    Density:                                 4.958     0.003   0.0% |
     Atomic density matrices:                0.337     0.337   0.1% |
     Mix:                                    4.153     4.153   1.5% ||
     Multipole moments:                      0.014     0.014   0.0% |
     Pseudo density:                         0.450     0.447   0.2% |
      Symmetrize density:                    0.003     0.003   0.0% |
    Hamiltonian:                           216.762     0.289   0.1% |
     Atomic:                                 0.033     0.033   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.043     0.043   0.0% |
     Communicate:                           15.281    15.281   5.4% |-|
     Hartree integrate/restrict:             4.090     4.090   1.4% ||
     New Kinetic Energy:                     1.372     1.372   0.5% |
     Poisson:                               22.474     0.680   0.2% |
      Communicate from 1D:                   5.811     5.811   2.0% ||
      Communicate from 2D:                   5.356     5.356   1.9% ||
      Communicate to 1D:                     3.097     3.097   1.1% |
      Communicate to 2D:                     4.390     4.390   1.5% ||
      FFT 1D:                                1.128     1.128   0.4% |
      FFT 2D:                                2.013     2.013   0.7% |
     XC 3D grid:                           172.704   172.704  60.5% |-----------------------|
     vbar:                                   0.474     0.474   0.2% |
  Orthonormalize:                            1.119     0.015   0.0% |
   calc_s_matrix:                            0.157     0.157   0.1% |
   inverse-cholesky:                         0.123     0.123   0.0% |
   projections:                              0.009     0.009   0.0% |
   rotate_psi_s:                             0.814     0.814   0.3% |
 Hamiltonian:                                1.733     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:                               0.119     0.119   0.0% |
  Hartree integrate/restrict:                0.047     0.047   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.172     0.005   0.0% |
   Communicate from 1D:                      0.060     0.060   0.0% |
   Communicate from 2D:                      0.026     0.026   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:                                   0.016     0.016   0.0% |
  XC 3D grid:                                1.378     1.378   0.5% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.031     0.000   0.0% |
  Orthonormalize:                            0.031     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.021     0.021   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.787     4.787   1.7% ||
-------------------------------------------------------------------
Total:                                               285.313 100.0%

Memory usage: 451.28 MiB
Date: Mon Oct  2 16:19:17 2023
