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

User:   aes38@compute-8
Date:   Mon Oct  2 15:38:33 2023
Arch:   x86_64
Pid:    1692989
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS/fromg/firstext
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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 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: -1519.191991  # 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: 144*144*136 grid
  Fine grid: 288*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 288*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: [2, 0, 1]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 193.42 MiB
  Calculator: 41.55 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.49 MiB
      Arrays: 11.23 MiB
      XC: 1.26 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 13.88 MiB
      Arrays psit_nG: 11.78 MiB
      Eigensolver: 2.10 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

Number of atoms: 4
Number of atomic orbitals: 28
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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 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: -1519.191991  # 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: 242.38 MiB
  Calculator: 41.55 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.49 MiB
      Arrays: 11.23 MiB
      XC: 1.26 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 13.88 MiB
      Arrays psit_nG: 11.78 MiB
      Eigensolver: 2.10 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

Number of atoms: 4
Number of atomic orbitals: 28
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
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
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          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
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  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
 |      /                                                    /        
 |     /                                                    /         
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 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 15:39:12   -14.179444  +0.44  -4.68c   -2.0000           7
iter:   2 15:39:28   -15.059153  +0.98  -4.54c   -2.0000           7
iter:   3 15:39:44   -14.193502  +2.55  -4.54c   -2.0000           7
iter:   4 15:40:00   -14.530996  +2.45  -4.14c   -2.0000           7
iter:   5 15:40:13   -15.118776  +2.11  -4.15c   -2.0000           6
iter:   6 15:40:27   -15.440455  +1.47  -5.26c   -2.0000           6
iter:   7 15:40:39   -15.532002  +0.80  -4.10c   -2.0000           5
iter:   8 15:40:50   -15.479787  +1.52  -4.48c   -2.0000           5
iter:   9 15:41:02   -15.561985  +0.60  -5.13c   -2.0000           5
iter:  10 15:41:11   -15.573700  +0.09  -4.81c   -2.0000           4
iter:  11 15:41:23   -15.576864  -0.11  -5.17c   -2.0000           5
iter:  12 15:41:32   -15.573271c +0.36  -5.21c   -2.0000           4
iter:  13 15:41:39   -15.579332  -0.54  -4.21c   -2.0000           3
iter:  14 15:41:51   -15.580230  -0.79  -4.52c   -2.0000           5
iter:  15 15:42:00   -15.579156c -0.20  -5.05c   -2.0000           4
iter:  16 15:42:08   -15.580971c -1.93  -4.68c   -2.0000           3
iter:  17 15:42:15   -15.581010c -1.87  -5.10c   -2.0000           3
iter:  18 15:42:22   -15.580923c -1.24  -4.92c   -2.0000           3
iter:  19 15:42:29   -15.580777c -0.95  -4.97c   -2.0000           3
iter:  20 15:42:34   -15.581085c -2.40  -4.99c   -2.0000           2
iter:  21 15:42:39   -15.581100c -3.70  -4.98c   -2.0000           2
iter:  22 15:42:47   -15.581093c -2.35  -5.07c   -2.0000           3
iter:  23 15:42:52   -15.581096c -2.34  -4.73c   -2.0000           2
iter:  24 15:42:57   -15.581036c -1.57  -4.78c   -2.0000           2
iter:  25 15:43:04   -15.581110c -4.00  -5.09c   -2.0000           3
iter:  26 15:43:07   -15.581110c -5.05  -5.33c   -2.0000           1
iter:  27 15:43:12   -15.581110c -3.63  -5.28c   -2.0000           2
iter:  28 15:43:17   -15.581105c -2.69  -5.44c   -2.0000           2
iter:  29 15:43:20   -15.581110c -4.13  -5.10c   -2.0000           1
iter:  30 15:43:23   -15.581111c -5.37  -5.41c   -2.0000           1
iter:  31 15:43:25   -15.581111c -4.43  -4.88c   -2.0000           1
iter:  32 15:43:28   -15.581111c -4.28  -5.08c   -2.0000           1
iter:  33 15:43:31   -15.581110c -4.14  -4.99c   -2.0000           1
iter:  34 15:43:34   -15.581111c -5.92  -5.56c   -2.0000           1
iter:  35 15:43:37   -15.581111c -5.70  -5.88c   -2.0000           1
iter:  36 15:43:40   -15.581111c -5.17  -5.46c   -2.0000           1
iter:  37 15:43:43   -15.581111c -4.38  -5.33c   -2.0000           1
iter:  38 15:43:46   -15.581111c -6.25c -5.85c   -2.0000           1

Occupied states converged after 129 e/g evaluations
Unoccupied states are not converged.

Converged after 38 iterations.

Dipole moment: (-0.000000, -0.000008, 0.306327) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.489112)
   1 H  ( 0.000000,  0.000000, -0.008616)
   2 H  ( 0.000000,  0.000000, -0.008590)
   3 H  ( 0.000000,  0.000000, -0.008590)

Energy contributions relative to reference atoms: (reference = -1519.191991)

Kinetic:        +20.659802
Potential:      -21.018013
External:        +0.000000
XC:             -15.465175
Entropy (-ST):   +0.000000
Local:           +0.242275
SIC:             +0.000000
--------------------------
Free energy:    -15.581111
Extrapolated:   -15.581111

Spin contamination: 0.012263 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.34164    1.00000    -26.72856    1.00000
    1    -15.21003    1.00000    -15.79882    1.00000
    2    -15.20805    1.00000    -15.79829    1.00000
    3     -8.80405    0.00000    -13.07188    1.00000
    4      0.20902    0.00000     -2.53118    1.00000
    5      2.15151    0.00000      1.15963    0.00000
    6      2.16470    0.00000      1.18333    0.00000
    7      7.95783    0.00000      7.38460    0.00000
    8      7.95911    0.00000      7.38966    0.00000
    9     11.76387    0.00000      9.70870    0.00000
   10     12.10326    0.00000     11.06734    0.00000
   11     16.20689    0.00000     15.50770    0.00000
   12     16.20726    0.00000     15.50801    0.00000
   13     17.31088    0.00000     16.67382    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.045     0.045   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.115     0.003   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.249     0.249   0.1% |
 Hartree integrate/restrict:                 0.031     0.031   0.0% |
 Poisson:                                    0.217     0.009   0.0% |
  Communicate from 1D:                       0.042     0.042   0.0% |
  Communicate from 2D:                       0.068     0.068   0.0% |
  Communicate to 1D:                         0.025     0.025   0.0% |
  Communicate to 2D:                         0.042     0.042   0.0% |
  FFT 1D:                                    0.012     0.012   0.0% |
  FFT 2D:                                    0.018     0.018   0.0% |
 XC 3D grid:                                 1.608     1.608   0.5% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 309.545     0.340   0.1% |
 Apply hamiltonian:                          0.212     0.212   0.1% |
 Density:                                    0.038     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.033     0.033   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.004     0.004   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 307.107     4.203   1.3% ||
  Get Search Direction:                     18.239    18.239   5.8% |-|
  Inner loop:                              283.507     6.676   2.1% ||
   Energy and gradients:                    30.136     0.942   0.3% |
    Unitary gradients:                       1.257     1.257   0.4% |
    e/g grid calculations:                  27.937     0.926   0.3% |
     Apply hamiltonian:                     27.010    27.010   8.5% |--|
   Unitary matrix:                           0.075     0.075   0.0% |
   Update Kohn-Sham energy:                246.620     0.006   0.0% |
    Density:                                 5.308     0.004   0.0% |
     Atomic density matrices:                0.389     0.389   0.1% |
     Mix:                                    4.305     4.305   1.4% ||
     Multipole moments:                      0.020     0.020   0.0% |
     Pseudo density:                         0.590     0.587   0.2% |
      Symmetrize density:                    0.003     0.003   0.0% |
    Hamiltonian:                           241.305     0.316   0.1% |
     Atomic:                                 0.040     0.040   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.048     0.048   0.0% |
     Communicate:                           15.679    15.679   5.0% |-|
     Hartree integrate/restrict:             4.608     4.608   1.5% ||
     New Kinetic Energy:                     1.517     1.517   0.5% |
     Poisson:                               24.459     0.796   0.3% |
      Communicate from 1D:                   6.049     6.049   1.9% ||
      Communicate from 2D:                   6.061     6.061   1.9% ||
      Communicate to 1D:                     3.468     3.468   1.1% |
      Communicate to 2D:                     4.678     4.678   1.5% ||
      FFT 1D:                                1.310     1.310   0.4% |
      FFT 2D:                                2.097     2.097   0.7% |
     XC 3D grid:                           194.140   194.140  61.3% |------------------------|
     vbar:                                   0.497     0.497   0.2% |
  Orthonormalize:                            1.159     0.016   0.0% |
   calc_s_matrix:                            0.174     0.174   0.1% |
   inverse-cholesky:                         0.127     0.127   0.0% |
   projections:                              0.010     0.010   0.0% |
   rotate_psi_s:                             0.831     0.831   0.3% |
 Hamiltonian:                                1.815     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:                               0.118     0.118   0.0% |
  Hartree integrate/restrict:                0.032     0.032   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.155     0.006   0.0% |
   Communicate from 1D:                      0.034     0.034   0.0% |
   Communicate from 2D:                      0.028     0.028   0.0% |
   Communicate to 1D:                        0.026     0.026   0.0% |
   Communicate to 2D:                        0.034     0.034   0.0% |
   FFT 1D:                                   0.010     0.010   0.0% |
   FFT 2D:                                   0.016     0.016   0.0% |
  XC 3D grid:                                1.492     1.492   0.5% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.033     0.000   0.0% |
  Orthonormalize:                            0.033     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:                             0.023     0.023   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.015     5.015   1.6% ||
-------------------------------------------------------------------
Total:                                               316.722 100.0%

Memory usage: 520.20 MiB
Date: Mon Oct  2 15:43:50 2023
