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

User:   aes38@compute-11
Date:   Mon Oct  2 15:23:39 2023
Arch:   x86_64
Pid:    1575986
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS/fromg/fifthext
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: 189.86 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: 237.98 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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 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
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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 15:24:31    -6.850158  +0.91  -4.83c   -0.0000           8
iter:   2 15:24:53    -9.015307  +0.65  -5.15c   -0.0000          10
iter:   3 15:25:20   -10.463251  +1.06  -4.33c   -0.0000          12
iter:   4 15:25:49   -11.054694  +2.07  -3.89    -0.0000          13
iter:   5 15:26:16    -9.603239  +2.85  -4.69c   -0.0000          12
iter:   6 15:26:40    -9.584888  +2.88  -4.71c   +0.0000          11
iter:   7 15:27:03    -9.870028  +2.68  -4.18c   +0.0000          10
iter:   8 15:27:37   -10.185836  +2.73  -3.41    +0.0000          15
iter:   9 15:27:59   -10.201163  +2.67  -3.60    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  10 15:28:40     0.286864  +2.06  -4.71c   -0.0000          12
iter:  11 15:29:03    -2.300460  +2.45  -3.07    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  12 15:29:28    -4.055651  +1.86  -4.32c   -0.0000           6
iter:  13 15:33:09    -2.236554  +3.04  -1.68    -0.0000         101
iter:  14 15:37:13    -6.664911  +2.15  -4.42c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  15 15:37:52   -12.892548  +0.72  -4.93c   +0.0000           8
iter:  16 15:38:19   -13.335013  +1.94  -3.78    +0.0000          12
iter:  17 15:38:53   -11.610157  +2.69  -4.72c   +0.0000          15
iter:  18 15:39:13   -12.683864  +2.33  -4.21c   +0.0000           9
iter:  19 15:39:35   -13.200787  +1.68  -1.63    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  20 15:40:07   -14.237553  +1.04  -4.01c   -0.0000           7
iter:  21 15:41:16   -10.122976  +3.01  -4.78c   -0.0000          31
iter:  22 15:41:58   -13.302595  +1.60  -3.81    -0.0000          19
iter:  23 15:42:25   -12.063035  +2.82  -4.81c   +0.0000          12
iter:  24 15:42:50   -14.037726  +1.62  -4.50c   -0.0000          11
iter:  25 15:43:13   -14.078707  +2.08  -4.94c   -0.0000          10
iter:  26 15:43:41   -11.006155  +3.10  -3.40    +0.0000          12
iter:  27 15:44:01   -13.275791  +2.71  -5.40c   +0.0000           9
iter:  28 15:44:22   -14.331979  +2.32  -4.98c   -0.0000           9
iter:  29 15:44:40   -14.873700  +1.90  -5.06c   -0.0000           8
iter:  30 15:44:56   -15.231383  +0.99  -4.35c   -0.0000           7
iter:  31 15:45:14   -13.638755  +2.37  -5.12c   -0.0000           8
iter:  32 15:45:30   -14.521383  +1.98  -4.54c   -0.0000           7
iter:  33 15:45:49   -15.224787  +1.33  -4.83c   -0.0000           8
iter:  34 15:46:09   -15.331762  +1.16  -5.52c   -0.0000           9
iter:  35 15:46:23   -15.410412  -0.47  -4.11c   -0.0000           6
iter:  36 15:46:39   -15.410202  +0.04  -3.09    +0.0000           7
iter:  37 15:46:55   -15.402356  +0.55  -2.58    +0.0000           7
iter:  38 15:47:11   -15.374992  +1.06  -4.70c   +0.0000           7
iter:  39 15:47:27   -15.364134  +1.20  -4.58c   -0.0000           7
iter:  40 15:47:43   -15.429600  -1.37  -5.20c   -0.0000           7
iter:  41 15:47:55   -15.429969  -2.31  -5.21c   -0.0000           5
iter:  42 15:48:09   -15.429998c -1.07  -4.32c   -0.0000           6
iter:  43 15:48:23   -15.428716c -0.40  -4.15c   -0.0000           6
iter:  44 15:48:37   -15.430209c -1.01  -4.03c   +0.0000           6
iter:  45 15:48:47   -15.430557c -2.79  -5.04c   +0.0000           4
iter:  46 15:48:54   -15.430567c -2.91  -4.07c   +0.0000           3
iter:  47 15:49:04   -15.430560c -2.18  -4.51c   +0.0000           4
iter:  48 15:49:13   -15.430509c -1.72  -4.62c   +0.0000           4
iter:  49 15:49:23   -15.430588c -3.34  -4.86c   +0.0000           4
iter:  50 15:49:30   -15.430591c -3.58  -4.00    +0.0000           3
iter:  51 15:49:39   -15.430588c -2.89  -5.08c   +0.0000           4
iter:  52 15:49:49   -15.430569c -2.23  -5.07c   +0.0000           4
iter:  53 15:49:56   -15.430594c -3.64  -4.41c   +0.0000           3
iter:  54 15:49:59   -15.430595c -4.78  -4.90c   +0.0000           1
iter:  55 15:50:06   -15.430595c -3.96  -4.89c   +0.0000           3
iter:  56 15:50:16   -15.430594c -3.60  -4.72c   +0.0000           4
iter:  57 15:50:23   -15.430595c -4.21  -3.94    +0.0000           3
iter:  58 15:50:31   -15.430595c -4.91  -4.52c   +0.0000           3
iter:  59 15:50:40   -15.430595c -5.19  -4.91c   +0.0000           4
iter:  60 15:50:43   -15.430595c -5.12  -5.36c   +0.0000           1
iter:  61 15:50:46   -15.430595c -5.08  -5.04c   +0.0000           1
iter:  62 15:50:49   -15.430595c -4.86  -5.15c   +0.0000           1
iter:  63 15:50:52   -15.430595c -6.68c -5.58c   +0.0000           1

Occupied states converged after 293 e/g evaluations
Unoccupied states are not converged.

Converged after 63 iterations.

Dipole moment: (0.000000, 0.000042, 0.311654) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.394805)
   1 H  ( 0.000000,  0.000000,  0.002512)
   2 H  ( 0.000000,  0.000000,  0.002523)
   3 H  ( 0.000000,  0.000000,  0.002523)

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

Kinetic:        +19.857931
Potential:      -20.378124
External:        +0.000000
XC:             -15.154188
Entropy (-ST):   +0.000000
Local:           +0.243785
SIC:             +0.000000
--------------------------
Free energy:    -15.430595
Extrapolated:   -15.430595

Spin contamination: 0.919802 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.72636    1.00000    -26.73356    1.00000
    1    -15.54882    1.00000    -15.81155    1.00000
    2    -15.54711    1.00000    -15.81111    1.00000
    3     -8.97269    0.00000    -13.10348    1.00000
    4     -2.47754    1.00000     -0.30722    0.00000
    5      1.41159    0.00000      1.66641    0.00000
    6      4.68704    0.00000      1.68713    0.00000
    7      7.03144    0.00000      7.46416    0.00000
    8      7.61585    0.00000      7.46902    0.00000
    9      8.89551    0.00000      9.75397    0.00000
   10     11.88703    0.00000     11.29088    0.00000
   11     15.62727    0.00000     15.61150    0.00000
   12     15.82131    0.00000     15.61344    0.00000
   13     16.98912    0.00000     16.73705    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:                                 1.962     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:                                0.252     0.252   0.0% |
 Hartree integrate/restrict:                 0.031     0.031   0.0% |
 Poisson:                                    0.196     0.008   0.0% |
  Communicate from 1D:                       0.067     0.067   0.0% |
  Communicate from 2D:                       0.031     0.031   0.0% |
  Communicate to 1D:                         0.026     0.026   0.0% |
  Communicate to 2D:                         0.035     0.035   0.0% |
  FFT 1D:                                    0.010     0.010   0.0% |
  FFT 2D:                                    0.018     0.018   0.0% |
 XC 3D grid:                                 1.474     1.474   0.1% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1626.239     0.745   0.0% |
 Apply hamiltonian:                          0.211     0.211   0.0% |
 Density:                                    0.044     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.038     0.038   0.0% |
  Multipole moments:                         0.001     0.001   0.0% |
  Pseudo density:                            0.004     0.004   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                1622.086     7.209   0.4% |
  Get Search Direction:                     28.958    28.958   1.8% ||
  Inner loop:                             1584.008    27.780   1.7% ||
   Energy and gradients:                   169.498     5.474   0.3% |
    Unitary gradients:                       6.569     6.569   0.4% |
    e/g grid calculations:                 157.454     5.544   0.3% |
     Apply hamiltonian:                    151.911   151.911   9.3% |---|
   Unitary matrix:                           0.286     0.286   0.0% |
   Update Kohn-Sham energy:               1386.445     0.030   0.0% |
    Density:                                28.907     0.019   0.0% |
     Atomic density matrices:                1.704     1.704   0.1% |
     Mix:                                   24.116    24.116   1.5% ||
     Multipole moments:                      0.093     0.093   0.0% |
     Pseudo density:                         2.976     2.957   0.2% |
      Symmetrize density:                    0.019     0.019   0.0% |
    Hamiltonian:                          1357.507     1.765   0.1% |
     Atomic:                                 0.217     0.213   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:          0.276     0.276   0.0% |
     Communicate:                           86.599    86.599   5.3% |-|
     Hartree integrate/restrict:            27.834    27.834   1.7% ||
     New Kinetic Energy:                     8.705     8.705   0.5% |
     Poisson:                              138.732     4.437   0.3% |
      Communicate from 1D:                  32.655    32.655   2.0% ||
      Communicate from 2D:                  36.408    36.408   2.2% ||
      Communicate to 1D:                    19.366    19.366   1.2% |
      Communicate to 2D:                    26.541    26.541   1.6% ||
      FFT 1D:                                7.312     7.312   0.4% |
      FFT 2D:                               12.014    12.014   0.7% |
     XC 3D grid:                          1090.529  1090.529  66.6% |--------------------------|
     vbar:                                   2.851     2.851   0.2% |
  Orthonormalize:                            1.911     0.025   0.0% |
   calc_s_matrix:                            0.280     0.280   0.0% |
   inverse-cholesky:                         0.220     0.220   0.0% |
   projections:                              0.016     0.016   0.0% |
   rotate_psi_s:                             1.370     1.370   0.1% |
 Hamiltonian:                                1.896     0.002   0.0% |
  Atomic:                                    0.001     0.001   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.117     0.117   0.0% |
  Hartree integrate/restrict:                0.048     0.048   0.0% |
  New Kinetic Energy:                        0.012     0.012   0.0% |
  Poisson:                                   0.187     0.005   0.0% |
   Communicate from 1D:                      0.036     0.036   0.0% |
   Communicate from 2D:                      0.059     0.059   0.0% |
   Communicate to 1D:                        0.027     0.027   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:                                1.525     1.525   0.1% |
  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:                             0.023     0.023   0.0% |
 Subspace diag:                              1.224     0.001   0.0% |
  calc_h_matrix:                             1.097     0.039   0.0% |
   Apply hamiltonian:                        1.058     1.058   0.1% |
  diagonalize:                               0.011     0.011   0.0% |
  rotate_psi:                                0.115     0.115   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       8.679     8.679   0.5% |
-------------------------------------------------------------------
Total:                                              1636.924 100.0%

Memory usage: 603.12 MiB
Date: Mon Oct  2 15:50:56 2023
