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

User:   aes38@compute-20
Date:   Mon Oct  2 15:31:45 2023
Arch:   x86_64
Pid:    1158178
CWD:    /users/home/aes38/Rydberg/new/water/TPSS/fromg/fourthext
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: 185.10 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: 232.23 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 15:32:17     1.722410  +0.96  -5.34c   -0.0000           6
iter:   2 15:32:32    -0.689141  +0.73  -4.76c   -0.0000           7
iter:   3 15:32:48    -2.428141  +0.93  -4.30c   -0.0000           8
iter:   4 15:33:05    -3.563417  +1.39  -4.41c   -0.0000           8
iter:   5 15:33:24    -3.403250  +2.55  -4.82c   -0.0000           9
iter:   6 15:34:03    -4.763057  +1.58  -4.37c   -0.0000          19
iter:   7 15:34:22    -4.927907  +1.93  -3.53    -0.0000           9
iter:   8 15:34:40    -3.501725  +2.77  -4.46c   -0.0000           9
iter:   9 15:35:01    -3.062581  +2.84  -5.29c   -0.0000          10
iter:  10 15:35:22    -3.194309  +2.78  -5.68c   -0.0000          10
iter:  11 15:35:44    -2.115933  +3.09  -5.05c   +0.0000          11
iter:  12 15:36:05     1.121069  +3.31  -5.39c   +0.0000          10
iter:  13 15:36:22    -1.495191  +3.14  -4.25c   +0.0000           8
iter:  14 15:36:42    -5.350553  +2.46  -2.87    +0.0000          10
iter:  15 15:37:43    -3.722543  +2.86  -1.67    +0.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter:  16 15:38:14    -8.520817  +1.75  -4.03c   -0.0000           8
iter:  17 15:38:30    -7.937402  +2.32  -5.60c   -0.0000           8
iter:  18 15:38:48    -8.213562  +2.06  -5.62c   +0.0000           8
iter:  19 15:39:02    -8.693548  +2.09  -4.59c   +0.0000           7
iter:  20 15:39:17    -9.338185  +1.49  -5.13c   +0.0000           7
iter:  21 15:39:33    -9.475184  +1.14  -5.42c   +0.0000           8
iter:  22 15:39:46    -9.554620  +0.41  -4.00    +0.0000           6
iter:  23 15:39:59    -9.567939  +0.47  -5.38c   +0.0000           6
iter:  24 15:40:15    -9.528820  +1.17  -5.33c   +0.0000           8
iter:  25 15:40:28    -9.582079  +0.19  -4.65c   +0.0000           6
iter:  26 15:40:41    -9.589282  -0.20  -4.44c   +0.0000           6
iter:  27 15:40:53    -9.590400  -0.13  -4.73c   +0.0000           6
iter:  28 15:41:06    -9.589530c +0.04  -5.00c   -0.0000           6
iter:  29 15:41:17    -9.593916  -1.48  -4.07c   -0.0000           5
iter:  30 15:41:28    -9.594060  -1.57  -4.55c   -0.0000           5
iter:  31 15:41:38    -9.594128c -1.63  -4.85c   -0.0000           5
iter:  32 15:41:49    -9.593039c -0.50  -4.84c   -0.0000           5
iter:  33 15:41:57    -9.594237c -2.22  -4.37c   -0.0000           4
iter:  34 15:42:06    -9.594268c -3.24  -4.65c   -0.0000           4
iter:  35 15:42:15    -9.594263c -2.46  -4.59c   -0.0000           4
iter:  36 15:42:23    -9.594207c -1.73  -4.64c   -0.0000           4
iter:  37 15:42:30    -9.594280c -3.41  -4.50c   -0.0000           3
iter:  38 15:42:37    -9.594281c -4.25  -4.42c   -0.0000           3
iter:  39 15:42:43    -9.594282c -4.17  -4.72c   -0.0000           3
iter:  40 15:42:50    -9.594280c -3.28  -4.57c   -0.0000           3
iter:  41 15:42:52    -9.594282c -4.16  -5.09c   -0.0000           1
iter:  42 15:42:55    -9.594282c -5.07  -5.61c   -0.0000           1
iter:  43 15:42:58    -9.594282c -5.44  -5.46c   -0.0000           1
iter:  44 15:43:00    -9.594282c -5.02  -5.29c   -0.0000           1
iter:  45 15:43:07    -9.594282c -4.57  -4.54c   -0.0000           3
iter:  46 15:43:10    -9.594282c -6.39c -5.78c   -0.0000           1

Occupied states converged after 153 e/g evaluations
Unoccupied states are not converged.

Converged after 46 iterations.

Dipole moment: (0.000000, -0.000017, 0.351010) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.598401)
   1 H  ( 0.000000,  0.000000,  0.022720)
   2 H  ( 0.000000,  0.000000,  0.022719)

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

Kinetic:        +19.384606
Potential:      -18.159518
External:        +0.000000
XC:             -11.139259
Entropy (-ST):   +0.000000
Local:           +0.319889
SIC:             +0.000000
--------------------------
Free energy:     -9.594282
Extrapolated:    -9.594282

Spin contamination: 0.934644 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -30.54097    1.00000    -31.93876    1.00000
    1    -17.89747    1.00000    -18.15567    1.00000
    2    -14.32329    1.00000    -14.87670    1.00000
    3    -10.54754    0.00000    -14.76051    1.00000
    4     -2.85810    1.00000     -0.77399    0.00000
    5      0.64163    0.00000      1.37012    0.00000
    6      8.50702    0.00000      8.84583    0.00000
    7      9.66159    0.00000     10.53076    0.00000
    8     14.35641    0.00000     12.36048    0.00000
    9     14.54983    0.00000     13.95724    0.00000
   10     18.91501    0.00000     18.87084    0.00000
   11     19.98457    0.00000     19.66204    0.00000
   12     20.17546    0.00000     20.01602    0.00000
   13     24.26086    0.00000     23.83055    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.043     0.043   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.808     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:                                0.274     0.274   0.0% |
 Hartree integrate/restrict:                 0.022     0.022   0.0% |
 Poisson:                                    0.148     0.008   0.0% |
  Communicate from 1D:                       0.033     0.033   0.0% |
  Communicate from 2D:                       0.028     0.028   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:                                 1.355     1.355   0.2% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 681.164     0.453   0.1% |
 Apply hamiltonian:                          0.182     0.182   0.0% |
 Density:                                    0.042     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.035     0.035   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.005     0.005   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 678.475     4.676   0.7% |
  Get Search Direction:                     19.965    19.965   2.9% ||
  Inner loop:                              652.541    12.220   1.8% ||
   Energy and gradients:                    66.292     2.124   0.3% |
    Unitary gradients:                       2.846     2.846   0.4% |
    e/g grid calculations:                  61.322     2.205   0.3% |
     Apply hamiltonian:                     59.117    59.117   8.6% |--|
   Unitary matrix:                           0.135     0.135   0.0% |
   Update Kohn-Sham energy:                573.895     0.014   0.0% |
    Density:                                12.536     0.008   0.0% |
     Atomic density matrices:                0.840     0.840   0.1% |
     Mix:                                   10.476    10.476   1.5% ||
     Multipole moments:                      0.038     0.038   0.0% |
     Pseudo density:                         1.173     1.165   0.2% |
      Symmetrize density:                    0.008     0.008   0.0% |
    Hamiltonian:                           561.345     0.737   0.1% |
     Atomic:                                 0.092     0.091   0.0% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:          0.112     0.112   0.0% |
     Communicate:                           39.121    39.121   5.7% |-|
     Hartree integrate/restrict:            10.994    10.994   1.6% ||
     New Kinetic Energy:                     3.546     3.546   0.5% |
     Poisson:                               57.491     1.859   0.3% |
      Communicate from 1D:                  14.229    14.229   2.1% ||
      Communicate from 2D:                  14.448    14.448   2.1% ||
      Communicate to 1D:                     7.937     7.937   1.2% |
      Communicate to 2D:                    10.888    10.888   1.6% ||
      FFT 1D:                                2.966     2.966   0.4% |
      FFT 2D:                                5.165     5.165   0.8% |
     XC 3D grid:                           448.080   448.080  65.1% |-------------------------|
     vbar:                                   1.171     1.171   0.2% |
  Orthonormalize:                            1.292     0.018   0.0% |
   calc_s_matrix:                            0.182     0.182   0.0% |
   inverse-cholesky:                         0.170     0.170   0.0% |
   projections:                              0.012     0.012   0.0% |
   rotate_psi_s:                             0.911     0.911   0.1% |
 Hamiltonian:                                1.769     0.004   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:                0.031     0.031   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:                      0.055     0.055   0.0% |
   Communicate to 1D:                        0.024     0.024   0.0% |
   Communicate to 2D:                        0.032     0.032   0.0% |
   FFT 1D:                                   0.009     0.009   0.0% |
   FFT 2D:                                   0.016     0.016   0.0% |
  XC 3D grid:                                1.427     1.427   0.2% |
  vbar:                                      0.006     0.006   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:                             0.021     0.021   0.0% |
 Subspace diag:                              0.213     0.000   0.0% |
  calc_h_matrix:                             0.190     0.007   0.0% |
   Apply hamiltonian:                        0.183     0.183   0.0% |
  diagonalize:                               0.003     0.003   0.0% |
  rotate_psi:                                0.021     0.021   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.815     4.815   0.7% |
-------------------------------------------------------------------
Total:                                               687.831 100.0%

Memory usage: 469.18 MiB
Date: Mon Oct  2 15:43:13 2023
