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

User:   aes38@compute-20
Date:   Mon Oct  2 15:43:25 2023
Arch:   x86_64
Pid:    1158604
CWD:    /users/home/aes38/Rydberg/new/ammonia/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:
  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: 191.32 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: 239.21 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
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
     /        |                                                    |  
    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
 |      /                                                    /        
 |     /                                                    /         
 |    /                                                    /          
 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

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 15:44:07   -12.484993  +0.65  -5.11c   -2.0000           8
iter:   2 15:44:22   -13.415045  +1.18  -4.52c   -2.0000           7
iter:   3 15:44:41   -12.180325  +2.68  -5.05c   -2.0000           8
iter:   4 15:44:56   -13.195806  +2.04  -4.27c   -2.0000           7
iter:   5 15:45:12   -13.429802  +2.24  -4.80c   -2.0000           7
iter:   6 15:45:28   -13.889780  +1.75  -4.99c   -2.0000           7
iter:   7 15:45:46   -14.027039  +1.36  -4.04c   -2.0000           8
iter:   8 15:46:05   -14.093222  +0.95  -3.81    -2.0000           8
iter:   9 15:46:23   -14.006140  +1.68  -3.76    -2.0000           8
iter:  10 15:46:43   -14.077768  +1.48  -4.23c   -2.0000           9
iter:  11 15:47:03   -14.153489  +0.83  -5.15c   -2.0000           9
iter:  12 15:47:22   -14.174004  +0.22  -4.33c   -2.0000           8
iter:  13 15:47:37   -14.172417  +0.63  -4.45c   -2.0000           7
iter:  14 15:47:56   -14.168848  +0.87  -4.02c   -2.0000           8
iter:  15 15:48:23   -14.189628  +0.33  -4.09c   -2.0000          12
iter:  16 15:49:05   -13.709224  +0.90  -2.58    -2.0000          19
iter:  17 15:49:26   -13.866006  -0.05  -3.85    -2.0000           9
iter:  18 15:49:46   -14.272050  +0.24  -3.79    -2.0000           9
iter:  19 15:50:04   -14.548586  +0.58  -3.15    -2.0000           8
iter:  20 15:50:24   -14.527480  +1.35  -4.79c   -2.0000           9
iter:  21 15:50:45   -15.022821  +0.77  -5.38c   -2.0000           9
iter:  22 15:51:03   -15.212883  +1.09  -4.89c   -2.0000           8
iter:  23 15:51:23   -14.260022  +2.05  -5.13c   -2.0000           9
iter:  24 15:51:43   -14.891869  +1.78  -5.17c   -2.0000           9
iter:  25 15:52:04   -15.506538  +0.37  -5.36c   -2.0000           9
iter:  26 15:52:22   -15.537182  +0.21  -4.92c   -2.0000           8
iter:  27 15:52:40   -15.558919  -0.32  -4.72c   -2.0000           8
iter:  28 15:53:00   -15.479919  +0.74  -5.28c   -2.0000           9
iter:  29 15:53:21   -15.564852  -0.13  -4.98c   -2.0000           9
iter:  30 15:53:39   -15.575313  -1.03  -5.47c   -2.0000           8
iter:  31 15:53:57   -15.576412  -1.07  -5.29c   -2.0000           8
iter:  32 15:54:15   -15.548459  +0.54  -5.03c   -2.0000           8
iter:  33 15:54:34   -15.578990  -1.31  -5.42c   -2.0000           8
iter:  34 15:54:50   -15.579590  -1.42  -5.64c   -2.0000           7
iter:  35 15:55:08   -15.579230c -0.99  -5.64c   -2.0000           8
iter:  36 15:55:26   -15.572781  -0.23  -5.50c   -2.0000           8
iter:  37 15:55:39   -15.580376  -1.50  -5.24c   -2.0000           6
iter:  38 15:55:55   -15.580913  -2.52  -5.27c   -2.0000           7
iter:  39 15:56:11   -15.580842c -1.94  -5.37c   -2.0000           7
iter:  40 15:56:27   -15.580864c -1.86  -5.39c   -2.0000           7
iter:  41 15:56:43   -15.577675c -0.52  -5.22c   -2.0000           7
iter:  42 15:56:59   -15.581071c -2.83  -5.11c   -2.0000           7
iter:  43 15:57:09   -15.581092c -3.64  -4.06c   -2.0000           4
iter:  44 15:57:23   -15.581097c -3.04  -5.46c   -2.0000           6
iter:  45 15:57:36   -15.581009c -2.00  -5.41c   -2.0000           6
iter:  46 15:57:50   -15.581105c -3.39  -5.45c   -2.0000           6
iter:  47 15:58:02   -15.581109c -4.86  -5.03c   -2.0000           5
iter:  48 15:58:13   -15.581109c -4.01  -5.03c   -2.0000           5
iter:  49 15:58:25   -15.581110c -4.08  -4.09c   -2.0000           5
iter:  50 15:58:36   -15.581107c -3.45  -5.03c   -2.0000           5
iter:  51 15:58:48   -15.581111c -5.30  -5.24c   -2.0000           5
iter:  52 15:58:51   -15.581111c -6.23c -5.63c   -2.0000           1

Occupied states converged after 405 e/g evaluations
Unoccupied states are not converged.

Converged after 52 iterations.

Dipole moment: (0.000249, 0.000012, 0.306641) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.489106)
   1 H  ( 0.000000,  0.000000, -0.008615)
   2 H  ( 0.000000,  0.000000, -0.008589)
   3 H  ( 0.000000,  0.000000, -0.008590)

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

Kinetic:        +20.659043
Potential:      -21.017434
External:        +0.000000
XC:             -15.464998
Entropy (-ST):   +0.000000
Local:           +0.242278
SIC:             +0.000000
--------------------------
Free energy:    -15.581111
Extrapolated:   -15.581111

Spin contamination: 0.012263 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.34189    1.00000    -26.72880    1.00000
    1    -15.21030    1.00000    -15.79906    1.00000
    2    -15.20830    1.00000    -15.79852    1.00000
    3     -8.80419    0.00000    -13.07211    1.00000
    4      0.20853    0.00000     -2.53127    1.00000
    5      2.15272    0.00000      1.18897    0.00000
    6      2.16616    0.00000      6.94275    0.00000
    7      7.95721    0.00000      7.39033    0.00000
    8      7.95894    0.00000      9.34796    0.00000
    9     11.76363    0.00000     10.00069    0.00000
   10     12.10306    0.00000     11.95303    0.00000
   11     16.20650    0.00000     15.51477    0.00000
   12     16.20748    0.00000     16.05458    0.00000
   13     17.31094    0.00000     16.81778    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:                                 1.983     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:                                0.257     0.257   0.0% |
 Hartree integrate/restrict:                 0.031     0.031   0.0% |
 Poisson:                                    0.214     0.007   0.0% |
  Communicate from 1D:                       0.068     0.068   0.0% |
  Communicate from 2D:                       0.056     0.056   0.0% |
  Communicate to 1D:                         0.025     0.025   0.0% |
  Communicate to 2D:                         0.033     0.033   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.018     0.018   0.0% |
 XC 3D grid:                                 1.473     1.473   0.2% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 923.323     0.427   0.0% |
 Apply hamiltonian:                          0.214     0.214   0.0% |
 Density:                                    0.045     0.000   0.0% |
  Atomic density matrices:                   0.003     0.003   0.0% |
  Mix:                                       0.038     0.038   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:                 920.706     5.752   0.6% |
  Get Search Direction:                     25.251    25.251   2.7% ||
  Inner loop:                              888.134    15.755   1.7% ||
   Energy and gradients:                    94.901     2.974   0.3% |
    Unitary gradients:                       4.035     4.035   0.4% |
    e/g grid calculations:                  87.892     2.837   0.3% |
     Apply hamiltonian:                     85.055    85.055   9.1% |---|
   Unitary matrix:                           0.203     0.203   0.0% |
   Update Kohn-Sham energy:                777.275     0.018   0.0% |
    Density:                                16.767     0.012   0.0% |
     Atomic density matrices:                1.088     1.088   0.1% |
     Mix:                                   13.835    13.835   1.5% ||
     Multipole moments:                      0.056     0.056   0.0% |
     Pseudo density:                         1.776     1.765   0.2% |
      Symmetrize density:                    0.011     0.011   0.0% |
    Hamiltonian:                           760.490     0.996   0.1% |
     Atomic:                                 0.124     0.122   0.0% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:          0.144     0.144   0.0% |
     Communicate:                           49.385    49.385   5.3% |-|
     Hartree integrate/restrict:            13.873    13.873   1.5% ||
     New Kinetic Energy:                     4.908     4.908   0.5% |
     Poisson:                               75.187     2.449   0.3% |
      Communicate from 1D:                  20.310    20.310   2.2% ||
      Communicate from 2D:                  16.767    16.767   1.8% ||
      Communicate to 1D:                    10.370    10.370   1.1% |
      Communicate to 2D:                    14.516    14.516   1.6% ||
      FFT 1D:                                4.152     4.152   0.4% |
      FFT 2D:                                6.623     6.623   0.7% |
     XC 3D grid:                           614.216   614.216  66.0% |-------------------------|
     vbar:                                   1.658     1.658   0.2% |
  Orthonormalize:                            1.569     0.023   0.0% |
   calc_s_matrix:                            0.238     0.238   0.0% |
   inverse-cholesky:                         0.181     0.181   0.0% |
   projections:                              0.014     0.014   0.0% |
   rotate_psi_s:                             1.112     1.112   0.1% |
 Hamiltonian:                                1.898     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:                               0.135     0.135   0.0% |
  Hartree integrate/restrict:                0.028     0.028   0.0% |
  New Kinetic Energy:                        0.012     0.012   0.0% |
  Poisson:                                   0.183     0.005   0.0% |
   Communicate from 1D:                      0.035     0.035   0.0% |
   Communicate from 2D:                      0.057     0.057   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:                                1.533     1.533   0.2% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.032     0.000   0.0% |
  Orthonormalize:                            0.032     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:                             0.022     0.022   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.233     5.233   0.6% |
-------------------------------------------------------------------
Total:                                               930.585 100.0%

Memory usage: 487.66 MiB
Date: Mon Oct  2 15:58:55 2023
