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

User:   aes38@compute-29
Date:   Sun Oct 22 23:02:11 2023
Arch:   x86_64
Pid:    76595
CWD:    /users/home/aes38/Rydberg/new/water/Real/fourthext/lessconv
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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  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: 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: PBE

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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   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 PBE 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: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 180.30 MiB
  Calculator: 27.28 MiB
    Density: 10.33 MiB
      Arrays: 10.28 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 7.64 MiB
      Arrays: 7.64 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 9.31 MiB
      Arrays psit_nG: 7.90 MiB
      Eigensolver: 1.41 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 3
Number of atomic orbitals: 40
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: all

... initialized

Input parameters:
  convergence: {eigenstates: 0.0001}
  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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   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: 0.0001 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: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 238.77 MiB
  Calculator: 27.28 MiB
    Density: 10.33 MiB
      Arrays: 10.28 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 7.64 MiB
      Arrays: 7.64 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 9.31 MiB
      Arrays psit_nG: 7.90 MiB
      Eigensolver: 1.41 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 3
Number of atomic orbitals: 40
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 23:02:21    -3.277109  +0.66  -0.62    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:   2 23:02:28    -3.780778  +0.28  -3.69    +0.0000           3
iter:   3 23:02:30    -4.013225  -0.53  -4.18c   -0.0000           4
iter:   4 23:02:33    -4.087026  -0.52  -4.50c   +0.0000           4
iter:   5 23:02:36    -4.237604  +0.16  -4.35c   +0.0000           6
iter:   6 23:02:40    -4.339883  +0.81  -4.91c   +0.0000           8
iter:   7 23:02:45    -3.900283  +2.22  -4.77c   +0.0000           8
iter:   8 23:02:49    -4.378400  +1.80  -3.54    +0.0000           8
iter:   9 23:02:53    -4.636302  -0.08  -4.26c   +0.0000           7
iter:  10 23:02:57    -4.666017  +0.27  -4.91c   +0.0000           7
iter:  11 23:03:01    -4.555275  +1.61  -2.91    +0.0000           7
iter:  12 23:03:04    -4.676906  +0.44  -4.69c   +0.0000           6
iter:  13 23:03:08    -4.673958  +0.73  -4.99c   +0.0000           7
iter:  14 23:03:12    -4.683953  +0.57  -4.60c   +0.0000           6
iter:  15 23:03:16    -4.646070  +1.22  -4.43c   +0.0000           7
iter:  16 23:03:19    -4.697684  -0.45  -4.64c   +0.0000           6
iter:  17 23:03:22    -4.698522  -0.57  -5.02c   +0.0000           5
iter:  18 23:03:26    -4.697310c -0.05  -4.39c   +0.0000           6
iter:  19 23:03:30    -4.695630c +0.23  -4.71c   +0.0000           6
iter:  20 23:03:33    -4.698404c -0.08  -4.57c   +0.0000           6
iter:  21 23:03:37    -4.700891  -1.47  -4.90c   +0.0000           6
iter:  22 23:03:40    -4.701002c -1.45  -4.13c   +0.0000           4
iter:  23 23:03:42    -4.700927c -1.02  -3.86    -0.0000           4
iter:  24 23:03:46    -4.700612c -0.64  -4.89c   +0.0000           6
iter:  25 23:03:49    -4.700725c -0.70  -4.83c   -0.0000           6
iter:  26 23:03:51    -4.701351c -2.29  -4.03c   +0.0000           4
iter:  27 23:03:54    -4.701375c -2.21  -4.46c   -0.0000           4
iter:  28 23:03:56    -4.701364c -1.71  -4.15c   -0.0000           4
iter:  29 23:03:59    -4.700930c -0.77  -5.28c   -0.0000           5
iter:  30 23:04:01    -4.701422c -2.52  -4.15c   -0.0000           4
iter:  31 23:04:02    -4.701433c -3.84  -4.42c   -0.0000           1
iter:  32 23:04:04    -4.701433c -2.85  -4.38c   -0.0000           4
iter:  33 23:04:05    -4.701427c -2.42  -4.07c   -0.0000           1
iter:  34 23:04:08    -4.701436c -2.99  -4.64c   -0.0000           4
iter:  35 23:04:09    -4.701439c -4.13c -4.57c   -0.0000           1

Occupied states converged after 184 e/g evaluations
Unoccupied states are not converged.

Converged after 35 iterations.

Dipole moment: (-0.003794, -0.000009, -0.523983) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.660736)
   1 H  ( 0.000000,  0.000000,  0.007267)
   2 H  ( 0.000000,  0.000000,  0.007267)

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

Kinetic:        +11.832977
Potential:      -10.561971
External:        +0.000000
XC:              -6.310588
Entropy (-ST):   +0.000000
Local:           +0.338142
SIC:             +0.000000
--------------------------
Free energy:     -4.701439
Extrapolated:    -4.701439

Spin contamination: 0.998522 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.84631    1.00000    -34.41740    1.00000
    1    -20.49842    1.00000    -20.99462    1.00000
    2    -16.49290    1.00000    -17.42497    1.00000
    3    -13.51219    0.00000    -17.13088    1.00000
    4     -3.85432    0.00000     -3.12197    0.00000
    5     -1.60307    1.00000     -0.44783    0.00000
    6     -1.54762    0.00000      0.30895    0.00000
    7     -0.54563    0.00000      0.41203    0.00000
    8     -0.29601    0.00000      0.62816    0.00000
    9      0.10499    0.00000      0.73696    0.00000
   10      0.23351    0.00000      0.82593    0.00000
   11      0.28313    0.00000      0.88530    0.00000
   12      0.29037    0.00000      0.88750    0.00000
   13      0.31429    0.00000      1.46953    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.028     0.028   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.490     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:                                0.038     0.038   0.0% |
 Hartree integrate/restrict:                 0.013     0.013   0.0% |
 Poisson:                                    0.142     0.004   0.0% |
  Communicate from 1D:                       0.032     0.032   0.0% |
  Communicate from 2D:                       0.027     0.027   0.0% |
  Communicate to 1D:                         0.020     0.020   0.0% |
  Communicate to 2D:                         0.029     0.029   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.021     0.021   0.0% |
 XC 3D grid:                                 0.292     0.292   0.2% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 114.797     0.209   0.2% |
 Apply hamiltonian:                          0.063     0.063   0.1% |
 Density:                                    0.031     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.021     0.021   0.0% |
  Multipole moments:                         0.006     0.006   0.0% |
  Pseudo density:                            0.002     0.002   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 113.696     2.072   1.7% ||
  Get Search Direction:                      8.652     8.652   7.2% |--|
  Inner loop:                              102.384     3.866   3.2% ||
   Energy and gradients:                     8.577     0.651   0.5% |
    Unitary gradients:                       1.457     1.457   1.2% |
    e/g grid calculations:                   6.468     0.567   0.5% |
     Apply hamiltonian:                      5.901     5.901   4.9% |-|
   Unitary matrix:                           0.086     0.086   0.1% |
   Update Kohn-Sham energy:                 89.856     0.009   0.0% |
    Density:                                 4.216     0.004   0.0% |
     Atomic density matrices:                0.408     0.408   0.3% |
     Mix:                                    3.145     3.145   2.6% ||
     Multipole moments:                      0.091     0.091   0.1% |
     Pseudo density:                         0.568     0.564   0.5% |
      Symmetrize density:                    0.004     0.004   0.0% |
    Hamiltonian:                            85.631     0.235   0.2% |
     Atomic:                                 0.042     0.041   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.066     0.066   0.1% |
     Communicate:                            7.112     7.112   5.9% |-|
     Hartree integrate/restrict:             2.997     2.997   2.5% ||
     New Kinetic Energy:                     1.708     1.708   1.4% ||
     Poisson:                               18.080     0.758   0.6% |
      Communicate from 1D:                   3.951     3.951   3.3% ||
      Communicate from 2D:                   3.349     3.349   2.8% ||
      Communicate to 1D:                     3.043     3.043   2.5% ||
      Communicate to 2D:                     3.775     3.775   3.1% ||
      FFT 1D:                                1.086     1.086   0.9% |
      FFT 2D:                                2.118     2.118   1.8% ||
     XC 3D grid:                            55.020    55.020  45.7% |-----------------|
     vbar:                                   0.371     0.371   0.3% |
  Orthonormalize:                            0.588     0.014   0.0% |
   calc_s_matrix:                            0.103     0.103   0.1% |
   inverse-cholesky:                         0.115     0.115   0.1% |
   projections:                              0.009     0.009   0.0% |
   rotate_psi_s:                             0.347     0.347   0.3% |
 Hamiltonian:                                0.727     0.001   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:                               0.040     0.040   0.0% |
  Hartree integrate/restrict:                0.014     0.014   0.0% |
  New Kinetic Energy:                        0.020     0.020   0.0% |
  Poisson:                                   0.167     0.004   0.0% |
   Communicate from 1D:                      0.042     0.042   0.0% |
   Communicate from 2D:                      0.042     0.042   0.0% |
   Communicate to 1D:                        0.021     0.021   0.0% |
   Communicate to 2D:                        0.042     0.042   0.0% |
   FFT 1D:                                   0.005     0.005   0.0% |
   FFT 2D:                                   0.011     0.011   0.0% |
  XC 3D grid:                                0.483     0.483   0.4% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.022     0.000   0.0% |
  Orthonormalize:                            0.022     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.002     0.002   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.015     0.015   0.0% |
 Subspace diag:                              0.049     0.000   0.0% |
  calc_h_matrix:                             0.034     0.005   0.0% |
   Apply hamiltonian:                        0.029     0.029   0.0% |
  diagonalize:                               0.004     0.004   0.0% |
  rotate_psi:                                0.010     0.010   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.968     4.968   4.1% |-|
-------------------------------------------------------------------
Total:                                               120.285 100.0%

Memory usage: 491.05 MiB
Date: Sun Oct 22 23:04:11 2023
