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

User:   aes38@compute-73
Date:   Mon Oct  2 15:18:57 2023
Arch:   x86_64
Pid:    1269408
CWD:    /users/home/aes38/Rydberg/new/water/TPSS/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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/water/Real/secondext/triplet.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: 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}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  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}
  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 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

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: 180.79 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: 1e-06}
  xc: TPSS

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: 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: 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.)

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

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 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*272 grid
  Using the TPSS Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 2, 1]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 239.08 MiB
  Calculator: 28.13 MiB
    Density: 10.33 MiB
      Arrays: 10.28 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.49 MiB
      Arrays: 7.64 MiB
      XC: 0.85 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

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1508

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 15:19:15    -8.153972  -0.68  -4.02c   -2.0000           3
iter:   2 15:19:19    -8.160303  -1.60  -4.06c   -2.0000           3
iter:   3 15:19:24    -8.160581  -1.13  -4.60c   -2.0000           4
iter:   4 15:19:28    -8.160455c -0.78  -4.64c   -2.0000           3
iter:   5 15:19:32    -8.160805c -1.07  -4.78c   -2.0000           3
iter:   6 15:19:35    -8.161044c -1.78  -4.84c   -2.0000           2
iter:   7 15:19:39    -8.161109c -2.41  -5.16c   -2.0000           3
iter:   8 15:19:42    -8.161086c -1.79  -4.84c   -2.0000           2
iter:   9 15:19:44    -8.161128c -2.76  -3.89    -2.0000           1
iter:  10 15:19:47    -8.161131c -2.94  -4.84c   -2.0000           2
iter:  11 15:19:48    -8.161122c -2.46  -4.08c   -2.0000           1
iter:  12 15:19:50    -8.161132c -3.47  -4.54c   -2.0000           1
iter:  13 15:19:52    -8.161133c -3.83  -4.69c   -2.0000           1
iter:  14 15:19:54    -8.161133c -3.77  -4.71c   -2.0000           1
iter:  15 15:19:56    -8.161132c -3.41  -4.67c   -2.0000           1
iter:  16 15:19:58    -8.161134c -4.50  -5.11c   -2.0000           1
iter:  17 15:19:59    -8.161134c -4.72  -5.38c   -2.0000           1
iter:  18 15:20:01    -8.161133c -4.56  -5.30c   -2.0000           1
iter:  19 15:20:03    -8.161133c -4.42  -5.24c   -2.0000           1
iter:  20 15:20:04    -8.161133c -4.95  -5.53c   -2.0000           1
iter:  21 15:20:06    -8.161134c -5.13  -5.74c   -2.0000           1
iter:  22 15:20:08    -8.161134c -5.06  -5.62c   -2.0000           1
iter:  23 15:20:09    -8.161134c -5.48  -5.95c   -2.0000           1
iter:  24 15:20:11    -8.161134c -5.61  -6.01c   -2.0000           1
iter:  25 15:20:13    -8.161134c -5.56  -6.11c   -2.0000           1
iter:  26 15:20:15    -8.161134c -5.61  -6.33c   -2.0000           1
iter:  27 15:20:17    -8.161134c -5.48  -6.16c   -2.0000           1
iter:  28 15:20:18    -8.161134c -5.70  -6.49c   -2.0000           1
iter:  29 15:20:20    -8.161134c -5.35  -6.13c   -2.0000           1
iter:  30 15:20:21    -8.161134c -5.51  -6.52c   -2.0000           1
iter:  31 15:20:23    -8.161134c -5.15  -6.06c   -2.0000           1
iter:  32 15:20:25    -8.161134c -5.83  -6.65c   -2.0000           1
iter:  33 15:20:26    -8.161134c -5.96  -6.53c   -2.0000           1
iter:  34 15:20:28    -8.161134c -5.66  -6.37c   -2.0000           1
iter:  35 15:20:29    -8.161134c -6.01c -6.80c   -2.0000           1

Occupied states converged after 55 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:20:30  -14.251205     5.0e-01
iter:   2  15:20:30  -14.255089     2.2e+00
iter:   3  15:20:31  -14.220949     8.7e+01
iter:   4  15:20:31  -14.254774     2.8e+00
iter:   5  15:20:31  -14.256345     3.0e-01
iter:   6  15:20:32  -14.255755     1.7e+00
iter:   7  15:20:32  -14.250285     1.5e+01
iter:   8  15:20:32  -14.254530     2.1e+00
iter:   9  15:20:33  -14.255110     5.4e-01
iter:  10  15:20:33  -14.255133     1.9e-01
iter:  11  15:20:34  -14.254842     4.5e-01
iter:  12  15:20:34  -14.253425     4.3e+00
iter:  13  15:20:34  -14.254637     5.3e-01
iter:  14  15:20:35  -14.254681     3.7e-01
iter:  15  15:20:35  -14.254574     3.4e-01
iter:  16  15:20:35  -14.253748     2.3e+00
iter:  17  15:20:36  -14.254617     1.4e-01
iter:  18  15:20:36  -14.254665     1.3e-02
iter:  19  15:20:37  -14.254610     6.2e-02
iter:  20  15:20:37  -14.254536     1.8e-01
iter:  21  15:20:37  -14.253743     2.3e+00
iter:  22  15:20:38  -14.254516     5.0e-03
iter:  23  15:20:38  -14.254514     2.8e-02
iter:  24  15:20:39  -14.254450     1.1e-01
iter:  25  15:20:39  -14.254159     6.9e-01
iter:  26  15:20:40  -14.254429     1.4e-02
iter:  27  15:20:40  -14.254429     2.0e-03
iter:  28  15:20:41  -14.254393     1.6e-02
iter:  29  15:20:41  -14.254372     1.6e-02
iter:  30  15:20:42  -14.254140     5.3e-01
iter:  31  15:20:42  -14.254329     4.9e-04

Unoccupied orbitals converged after 31 iterations

Converged after 35 iterations.

Dipole moment: (-0.000000, -0.000026, 0.353471) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.743806)
   1 H  ( 0.000000,  0.000000, -0.007991)
   2 H  ( 0.000000,  0.000000, -0.007990)

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

Kinetic:        +18.256346
Potential:      -15.584369
External:        +0.000000
XC:             -11.170929
Entropy (-ST):   +0.000000
Local:           +0.337818
SIC:             +0.000000
--------------------------
Free energy:     -8.161134
Extrapolated:    -8.161134

Spin contamination: 0.013185 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.09935    1.00000    -32.94121    1.00000
    1    -18.23999    1.00000    -19.12254    1.00000
    2    -14.74683    1.00000    -15.68517    1.00000
    3    -11.07238    0.00000    -15.54963    1.00000
    4     -2.16682    0.00000     -3.29153    0.00000
    5     -0.37735    0.00000     -1.77225    1.00000
    6      0.14470    0.00000     -0.52811    0.00000
    7      0.32295    0.00000     -0.45249    0.00000
    8      0.44973    0.00000     -0.21441    0.00000
    9      0.57060    0.00000     -0.06919    0.00000
   10      0.75356    0.00000      0.17016    0.00000
   11      0.76379    0.00000      0.24222    0.00000
   12      0.77228    0.00000      0.26402    0.00000
   13      0.83308    0.00000      0.40487    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.020     0.020   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.298     0.001   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:                                0.194     0.194   0.2% |
 Hartree integrate/restrict:                 0.015     0.015   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.100     0.004   0.0% |
  Communicate from 1D:                       0.022     0.022   0.0% |
  Communicate from 2D:                       0.016     0.016   0.0% |
  Communicate to 1D:                         0.019     0.019   0.0% |
  Communicate to 2D:                         0.019     0.019   0.0% |
  FFT 1D:                                    0.006     0.006   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 0.984     0.984   0.9% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                  98.370     0.251   0.2% |
 Apply hamiltonian:                          0.168     0.168   0.2% |
 Density:                                    0.026     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.022     0.022   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                  96.305     2.520   2.3% ||
  Get Search Direction:                     14.638    14.638  13.5% |----|
  Gradient unoccupied orbitals:              6.461     1.120   1.0% |
   Apply hamiltonian:                        4.805     4.805   4.4% |-|
   Orthonormalize:                           0.536     0.010   0.0% |
    calc_s_matrix:                           0.084     0.084   0.1% |
    inverse-cholesky:                        0.106     0.106   0.1% |
    projections:                             0.006     0.006   0.0% |
    rotate_psi_s:                            0.330     0.330   0.3% |
  Inner loop:                               72.080     1.944   1.8% ||
   Energy and gradients:                     7.963     0.184   0.2% |
    Unitary gradients:                       0.385     0.385   0.4% |
    e/g grid calculations:                   7.393     0.154   0.1% |
     Apply hamiltonian:                      7.240     7.240   6.7% |--|
   Unitary matrix:                           0.035     0.035   0.0% |
   Update Kohn-Sham energy:                 62.138     0.003   0.0% |
    Density:                                 1.256     0.001   0.0% |
     Atomic density matrices:                0.125     0.125   0.1% |
     Mix:                                    0.917     0.917   0.8% |
     Multipole moments:                      0.045     0.045   0.0% |
     Pseudo density:                         0.168     0.166   0.2% |
      Symmetrize density:                    0.001     0.001   0.0% |
    Hamiltonian:                            60.879     0.061   0.1% |
     Atomic:                                 0.033     0.033   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.023     0.023   0.0% |
     Communicate:                            4.901     4.901   4.5% |-|
     Hartree integrate/restrict:             0.846     0.846   0.8% |
     New Kinetic Energy:                     0.466     0.466   0.4% |
     Poisson:                                5.014     0.220   0.2% |
      Communicate from 1D:                   1.065     1.065   1.0% |
      Communicate from 2D:                   0.903     0.903   0.8% |
      Communicate to 1D:                     0.856     0.856   0.8% |
      Communicate to 2D:                     1.071     1.071   1.0% |
      FFT 1D:                                0.303     0.303   0.3% |
      FFT 2D:                                0.595     0.595   0.5% |
     XC 3D grid:                            49.425    49.425  45.6% |-----------------|
     vbar:                                   0.110     0.110   0.1% |
  Orthonormalize:                            0.606     0.013   0.0% |
   calc_s_matrix:                            0.101     0.101   0.1% |
   inverse-cholesky:                         0.100     0.100   0.1% |
   projections:                              0.009     0.009   0.0% |
   rotate_psi_s:                             0.382     0.382   0.4% |
 Hamiltonian:                                1.603     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:                               0.089     0.089   0.1% |
  Hartree integrate/restrict:                0.015     0.015   0.0% |
  New Kinetic Energy:                        0.296     0.296   0.3% |
  Poisson:                                   0.084     0.005   0.0% |
   Communicate from 1D:                      0.018     0.018   0.0% |
   Communicate from 2D:                      0.015     0.015   0.0% |
   Communicate to 1D:                        0.014     0.014   0.0% |
   Communicate to 2D:                        0.017     0.017   0.0% |
   FFT 1D:                                   0.005     0.005   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                1.114     1.114   1.0% |
  vbar:                                      0.003     0.003   0.0% |
 Orthonormalize:                             0.018     0.000   0.0% |
  Orthonormalize:                            0.018     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.004     0.004   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.011     0.011   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       8.672     8.672   8.0% |--|
-------------------------------------------------------------------
Total:                                               108.361 100.0%

Memory usage: 489.48 MiB
Date: Mon Oct  2 15:20:46 2023
