
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-51
Date:   Fri Aug 25 14:18:08 2023
Arch:   x86_64
Pid:    684908
CWD:    /users/home/aes38/Rydberg/new/water/sicfromlcao/secondext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
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: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/water/complex/fd/ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: # Uniform distribution of occupation numbers 

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 132*144*136 grid
  Fine grid: 264*288*272 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 329.00 MiB
  Calculator: 149.84 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 76.77 MiB
      Arrays psit_nG: 65.12 MiB
      Eigensolver: 11.63 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

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

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                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: True,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

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

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 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: PZ-SIC
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 782.45 MiB
  Calculator: 149.84 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 76.77 MiB
      Arrays psit_nG: 65.12 MiB
      Eigensolver: 11.63 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

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

... initialized

Initializing position-dependent things.

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

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
                         energy  eigst   dens
iter:   1 14:56:28    -2.579499  +1.00  -1.84    -2.0000
iter:   2 15:22:27    -2.613963  +0.78  -2.19    -2.0000
iter:   3 16:14:03    -2.691160  +0.08  -2.18    -2.0000
iter:   4 16:23:20    -2.755125  +0.01  -3.53    -2.0000
iter:   5 16:29:19    -2.772274  -0.90  -5.05c   -2.0000
iter:   6 16:31:54    -2.776359  -1.45  -5.49c   -2.0000
iter:   7 16:34:39    -2.777811  -0.79  -4.82c   -2.0000
iter:   8 16:38:50    -2.764828  +0.73  -5.19c   -2.0000
iter:   9 16:42:02    -2.751739  +1.02  -4.83c   -2.0000
iter:  10 16:50:33    -2.773075  -1.14  -2.70    -2.0000
iter:  11 16:55:36    -2.776442  +0.35  -4.10c   -2.0000
iter:  12 16:56:50    -2.782321  -0.70  -5.59c   -2.0000
iter:  13 16:59:02    -2.782960  -1.95  -5.60c   -2.0000
iter:  14 17:01:01    -2.782487c -0.65  -6.09c   -2.0000
iter:  15 17:02:22    -2.782516c -0.62  -5.96c   -2.0000
iter:  16 17:04:29    -2.783040c -1.19  -4.75c   -2.0000
iter:  17 17:06:48    -2.783257c -2.08  -6.26c   -2.0000
iter:  18 17:07:04    -2.783285c -3.38  -4.27c   -2.0000
iter:  19 17:07:16    -2.783278c -2.37  -4.26c   -2.0000
iter:  20 17:08:09    -2.783278c -2.27  -5.25c   -2.0000
iter:  21 17:10:12    -2.783129c -1.22  -4.54c   -2.0000
iter:  22 17:10:23    -2.783295c -3.47  -4.03c   -2.0000
iter:  23 17:10:34    -2.783296c -4.47  -4.92c   -2.0000
iter:  24 17:10:53    -2.783297c -3.46  -4.42c   -2.0000
iter:  25 17:11:04    -2.783291c -2.64  -4.52c   -2.0000
iter:  26 17:11:20    -2.783297c -4.02  -4.87c   -2.0000
iter:  27 17:11:31    -2.783298c -4.90  -5.15c   -2.0000
iter:  28 17:11:42    -2.783298c -4.07  -4.97c   -2.0000
iter:  29 17:11:53    -2.783297c -3.94  -4.98c   -2.0000
iter:  30 17:12:14    -2.783297c -3.82  -4.94c   -2.0000
iter:  31 17:12:28    -2.783298c -5.03  -5.45c   -2.0000
iter:  32 17:12:42    -2.783298c -4.89  -5.59c   -2.0000
iter:  33 17:13:00    -2.783298c -4.73  -5.53c   -2.0000
iter:  34 17:13:11    -2.783298c -4.45  -5.17c   -2.0000
iter:  35 17:13:27    -2.783298c -4.19  -5.34c   -2.0000
iter:  36 17:13:43    -2.783298c -4.63  -5.56c   -2.0000
iter:  37 17:13:59    -2.783298c -4.60  -5.21c   -2.0000
iter:  38 17:14:10    -2.783298c -4.94  -5.58c   -2.0000
iter:  39 17:14:22    -2.783298c -4.66  -5.13c   -2.0000
iter:  40 17:14:38    -2.783297c -3.50  -5.05c   -2.0000
iter:  41 17:14:59    -2.783298c -4.54  -5.40c   -2.0000
iter:  42 17:15:12    -2.783298c -5.46  -5.52c   -2.0000
iter:  43 17:19:23    -2.783298c -4.06  -4.99c   -2.0000
iter:  44 17:19:44    -2.783298c -4.57  -5.50c   -2.0000
iter:  45 17:19:55    -2.783298c -4.88  -5.24c   -2.0000
iter:  46 17:20:11    -2.783298c -5.12  -5.52c   -2.0000
iter:  47 17:20:22    -2.783298c -4.47  -5.42c   -2.0000
iter:  48 17:20:36    -2.783298c -5.95  -5.67c   -2.0000
iter:  49 17:20:52    -2.783298c -5.37  -6.00c   -2.0000
iter:  50 17:21:05    -2.783298c -5.55  -6.52c   -2.0000
iter:  51 17:21:22    -2.783298c -5.29  -5.78c   -2.0000
iter:  52 17:21:38    -2.783298c -6.09c -6.12c   -2.0000

Occupied states converged after 588 KS and 793 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  17:21:40  -15.733141     1.6e+01
iter:   2  17:21:42  -15.749197     1.2e+01
iter:   3  17:21:44  -15.765046     1.1e+01
iter:   4  17:21:46  -15.767857     2.3e+01
iter:   5  17:21:48  -15.678221     2.7e+02
iter:   6  17:21:50  -15.715668     1.9e+02
iter:   7  17:21:52  -15.765695     5.8e+01
iter:   8  17:21:54  -15.690859     2.4e+02
iter:   9  17:21:57  -15.684759     2.5e+02
iter:  10  17:21:59  -15.748274     1.0e+02
iter:  11  17:22:01  -15.638552     4.0e+02
iter:  12  17:22:03  -15.727664     1.6e+02
iter:  13  17:22:05  -15.675782     3.1e+02
iter:  14  17:22:07  -15.690697     2.6e+02
iter:  15  17:22:10  -15.695805     2.5e+02
iter:  16  17:22:12  -15.722980     1.8e+02
iter:  17  17:22:14  -15.625049     4.5e+02
iter:  18  17:22:16  -15.720056     1.8e+02
iter:  19  17:22:18  -15.311178     1.4e+03
iter:  20  17:22:20  -15.453671     9.5e+02
iter:  21  17:22:23  -14.435746     3.9e+03
iter:  22  17:22:25  -14.420662     3.9e+03
iter:  23  17:22:27  -14.965735     2.3e+03
iter:  24  17:22:29  -15.263968     1.5e+03
iter:  25  17:22:31  -14.782478     2.9e+03
iter:  26  17:22:33  -15.321062     1.3e+03
iter:  27  17:22:35  -15.444932     9.6e+02
iter:  28  17:22:38  -15.336966     1.3e+03
iter:  29  17:22:40  -15.623204     4.4e+02
iter:  30  17:22:42  -15.548747     6.7e+02
iter:  31  17:22:44  -15.596375     5.3e+02
iter:  32  17:22:47  -15.713060     1.8e+02
iter:  33  17:22:49  -15.358084     1.2e+03
iter:  34  17:22:51  -15.690965     2.3e+02
iter:  35  17:22:53  -15.588145     5.3e+02
iter:  36  17:22:56  -15.161190     1.8e+03
iter:  37  17:22:58  -15.756162     5.4e+01
iter:  38  17:23:00  -15.767867     2.3e+01
iter:  39  17:23:02  -15.769995     1.8e+01
iter:  40  17:23:04  -13.471555     6.6e+03
iter:  41  17:23:07  -15.730305     1.3e+02
iter:  42  17:23:09  -15.769743     2.0e+01
iter:  43  17:23:11  -15.767512     2.6e+01
iter:  44  17:23:13  -15.752859     6.7e+01
iter:  45  17:23:15  -15.702858     2.0e+02
iter:  46  17:23:17  -15.599759     5.1e+02
iter:  47  17:23:19  -15.773269     3.5e+00
iter:  48  17:23:22  -15.774690     3.4e-01
iter:  49  17:23:24  -15.769584     1.2e+01
iter:  50  17:23:26  -15.767851     1.8e+01
iter:  51  17:23:28  -15.722232     1.5e+02
iter:  52  17:23:30  -15.774159     1.3e+00
iter:  53  17:23:32  -15.774470     8.7e-01
iter:  54  17:23:35  -15.768715     1.7e+01
iter:  55  17:23:37  -15.757999     4.5e+01
iter:  56  17:23:39  -15.772065     4.1e+00
iter:  57  17:23:41  -15.773901     1.4e+00
iter:  58  17:23:43  -15.771475     1.0e+01
iter:  59  17:23:45  -15.744527     8.7e+01
iter:  60  17:23:48  -15.772699     4.9e+00
iter:  61  17:23:50  -15.774349     5.9e-01
iter:  62  17:23:52  -15.770879     1.1e+01
iter:  63  17:23:54  -15.771252     1.0e+01
iter:  64  17:23:56  -15.668929     3.1e+02
iter:  65  17:23:58  -15.771393     8.6e+00
iter:  66  17:24:00  -15.774268     7.4e-01
iter:  67  17:24:03  -15.770099     1.4e+01
iter:  68  17:24:05  -15.770925     1.2e+01
iter:  69  17:24:07  -15.726100     1.4e+02
iter:  70  17:24:09  -15.772464     5.3e+00
iter:  71  17:24:11  -15.774201     5.3e-01
iter:  72  17:24:13  -15.773320     3.0e+00
iter:  73  17:24:16  -15.771436     8.4e+00
iter:  74  17:24:18  -15.751079     6.8e+01
iter:  75  17:24:20  -15.773957     1.8e-01
iter:  76  17:24:22  -15.774023     4.4e-01
iter:  77  17:24:24  -15.773247     3.0e+00
iter:  78  17:24:26  -15.770581     1.0e+01
iter:  79  17:24:29  -15.773794     2.1e-01
iter:  80  17:24:31  -15.773672     4.2e-01
iter:  81  17:24:33  -15.771437     6.5e+00
iter:  82  17:24:35  -15.772730     2.8e+00
iter:  83  17:24:38  -15.773677     2.5e-01
iter:  84  17:24:40  -15.773738     1.7e-01
iter:  85  17:24:42  -15.773492     8.5e-01
iter:  86  17:24:45  -15.771372     6.9e+00
iter:  87  17:24:47  -15.773622     3.0e-01
iter:  88  17:24:49  -15.773575     3.8e-01
iter:  89  17:24:51  -15.773347     8.1e-01
iter:  90  17:24:53  -15.769576     1.1e+01
iter:  91  17:24:56  -15.773350     4.1e-01
iter:  92  17:24:58  -15.773491     1.6e-02
iter:  93  17:25:00  -15.773172     7.6e-01
iter:  94  17:25:02  -15.772872     1.4e+00
iter:  95  17:25:04  -15.771696     4.1e+00
iter:  96  17:25:06  -15.771491     4.4e+00
iter:  97  17:25:09  -15.772993     3.0e-01
iter:  98  17:25:11  -15.772550     1.7e+00
iter:  99  17:25:13  -15.772438     1.6e+00
iter: 100  17:25:15  -15.761695     3.1e+01
iter: 101  17:25:17  -15.772518     7.2e-01
iter: 102  17:25:19  -15.772670     4.0e-01
iter: 103  17:25:22  -15.770113     6.5e+00
iter: 104  17:25:24  -15.767965     1.0e+01
iter: 105  17:25:26  -15.725903     1.3e+02
iter: 106  17:25:28  -15.769729     2.9e+00
iter: 107  17:25:30  -15.770957     1.4e+00
iter: 108  17:25:33  -15.768629     9.6e+00
iter: 109  17:25:35  -15.767805     9.8e+00
iter: 110  17:25:38  -15.742816     7.7e+01
iter: 111  17:25:40  -15.769980     1.2e+00
iter: 112  17:25:42  -15.770629     2.7e-01
iter: 113  17:25:44  -15.769827     2.6e+00
iter: 114  17:25:46  -15.767495     7.3e+00
iter: 115  17:25:49  -15.765361     1.0e+01
iter: 116  17:25:51  -15.769376     4.6e-01
iter: 117  17:25:53  -15.769369     1.4e+00
iter: 118  17:25:55  -15.768998     1.8e+00
iter: 119  17:25:57  -15.762671     1.8e+01
iter: 120  17:25:59  -15.769115     2.8e-01
iter: 121  17:26:02  -15.769262     8.2e-02
iter: 122  17:26:04  -15.768824     9.6e-01
iter: 123  17:26:06  -15.768160     2.2e+00
iter: 124  17:26:09  -15.768140     1.7e+00
iter: 125  17:26:11  -15.768804     6.4e-02
iter: 126  17:26:13  -15.768744     3.2e-01
iter: 127  17:26:16  -15.768644     3.5e-01
iter: 128  17:26:18  -15.766755     5.1e+00
iter: 129  17:26:20  -15.768576     9.3e-02
iter: 130  17:26:22  -15.768618     2.7e-02
iter: 131  17:26:24  -15.768413     3.2e-01
iter: 132  17:26:26  -15.767779     1.7e+00
iter: 133  17:26:28  -15.768029     3.8e-01
iter: 134  17:26:31  -15.768043     7.9e-02
iter: 135  17:26:33  -15.766594     2.7e+00
iter: 136  17:26:35  -15.764800     5.7e+00
iter: 137  17:26:37  -15.766357     1.2e+00
iter: 138  17:26:39  -15.766109     1.4e+00
iter: 139  17:26:41  -15.765155     2.7e+00
iter: 140  17:26:44  -15.758041     1.5e+01
iter: 141  17:26:46  -15.750579     1.7e+01
iter: 142  17:26:48  -15.746214     2.2e+01
iter: 143  17:26:50  -15.753315     1.6e+01
iter: 144  17:26:52  -15.743606     3.8e+01
iter: 145  17:26:54  -15.752097     1.6e+01
iter: 146  17:26:56  -15.755814     6.0e+00
iter: 147  17:26:59  -15.750628     1.6e+01
iter: 148  17:27:01  -15.739840     3.3e+01
iter: 149  17:27:04  -15.584770     4.6e+02
iter: 150  17:27:06  -15.741730     2.3e+01
iter: 151  17:27:08  -15.749949     3.0e+00
iter: 152  17:27:10  -15.742629     1.4e+01
iter: 153  17:27:12  -15.717217     7.9e+01
iter: 154  17:27:15  -15.733250     1.2e+01
iter: 155  17:27:17  -15.733544     1.2e+01
iter: 156  17:27:19  -15.700600     6.9e+01
iter: 157  17:27:21  -15.710284     3.8e+01
iter: 158  17:27:23  -15.724908     1.4e+01
iter: 159  17:27:25  -15.728676     2.6e+01
iter: 160  17:27:27  -15.710975     8.5e+01
iter: 161  17:27:30  -15.730847     2.9e+01
iter: 162  17:27:32  -15.715269     2.4e+01
iter: 163  17:27:34  -15.677745     1.4e+02
iter: 164  17:27:36  -15.701289     7.7e+01
iter: 165  17:27:38  -15.632785     2.7e+02
iter: 166  17:27:40  -15.668474     1.3e+02
iter: 167  17:27:43  -15.715880     1.3e+01
iter: 168  17:27:45  -15.719908     6.5e+00
iter: 169  17:27:47  -15.715842     2.1e+01
iter: 170  17:27:49  -15.689987     9.0e+01
iter: 171  17:27:51  -15.713864     1.4e+01
iter: 172  17:27:53  -15.715004     3.8e+00
iter: 173  17:27:55  -15.713690     6.2e+00
iter: 174  17:27:58  -15.638014     2.3e+02
iter: 175  17:28:00  -15.714424     3.6e+00
iter: 176  17:28:02  -15.715777     2.8e-01
iter: 177  17:28:04  -15.712945     7.7e+00
iter: 178  17:28:06  -15.711164     1.3e+01
iter: 179  17:28:08  -15.697361     5.5e+01
iter: 180  17:28:11  -15.715724     4.4e-01
iter: 181  17:28:13  -15.715398     2.0e+00
iter: 182  17:28:15  -15.714722     3.1e+00
iter: 183  17:28:17  -15.689487     7.9e+01
iter: 184  17:28:19  -15.714945     2.5e+00
iter: 185  17:28:21  -15.715916     1.4e-01
iter: 186  17:28:23  -15.713932     5.6e+00
iter: 187  17:28:26  -15.713459     6.0e+00
iter: 188  17:28:29  -15.699839     4.8e+01
iter: 189  17:28:31  -15.715040     2.1e+00
iter: 190  17:28:33  -15.715757     4.1e-01
iter: 191  17:28:35  -15.714585     2.0e+00
iter: 192  17:28:37  -15.710875     1.3e+01
iter: 193  17:28:40  -15.714528     1.7e+00
iter: 194  17:28:42  -15.715207     3.7e-01
iter: 195  17:28:44  -15.713430     1.3e+00
iter: 196  17:28:46  -15.693880     6.2e+01
iter: 197  17:28:48  -15.713973     2.3e+00
iter: 198  17:28:50  -15.715021     2.4e-01
iter: 199  17:28:52  -15.715247     5.2e-01
iter: 200  17:28:55  -15.715378     2.6e-01
iter: 201  17:28:57  -15.714431     2.6e+00
iter: 202  17:28:59  -15.715321     7.6e-02
iter: 203  17:29:01  -15.715413     6.1e-02
iter: 204  17:29:03  -15.715179     8.2e-01
iter: 205  17:29:05  -15.715223     5.0e-01
iter: 206  17:29:08  -15.715371     2.3e-01
iter: 207  17:29:10  -15.714950     1.2e+00
iter: 208  17:29:12  -15.713032     6.6e+00
iter: 209  17:29:14  -15.715189     4.4e-01
iter: 210  17:29:16  -15.715371     3.1e-02
iter: 211  17:29:18  -15.715062     1.1e+00
iter: 212  17:29:20  -15.714875     1.4e+00
iter: 213  17:29:23  -15.714617     2.1e+00
iter: 214  17:29:25  -15.714399     2.8e+00
iter: 215  17:29:27  -15.715373     3.0e-02
iter: 216  17:29:29  -15.715391     1.1e-02
iter: 217  17:29:31  -15.715204     3.9e-01
iter: 218  17:29:33  -15.715081     5.0e-01
iter: 219  17:29:35  -15.714579     1.6e+00
iter: 220  17:29:38  -15.715212     5.4e-02
iter: 221  17:29:40  -15.715119     5.5e-01
iter: 222  17:29:42  -15.715127     3.8e-01
iter: 223  17:29:44  -15.714695     1.6e+00
iter: 224  17:29:46  -15.715268     7.8e-02
iter: 225  17:29:48  -15.715299     8.8e-02
iter: 226  17:29:51  -15.715132     3.4e-01
iter: 227  17:29:53  -15.714872     7.1e-01
iter: 228  17:29:55  -15.711803     9.5e+00
iter: 229  17:29:57  -15.715068     1.2e-01
iter: 230  17:29:59  -15.715158     3.6e-02
iter: 231  17:30:01  -15.714911     7.8e-01
iter: 232  17:30:03  -15.714723     9.3e-01
iter: 233  17:30:06  -15.712212     7.6e+00
iter: 234  17:30:08  -15.714878     1.9e-01
iter: 235  17:30:10  -15.714974     4.9e-01
iter: 236  17:30:12  -15.713983     2.4e+00
iter: 237  17:30:14  -15.711741     5.6e+00
iter: 238  17:30:17  -15.704448     1.8e+01
iter: 239  17:30:19  -15.711133     1.3e+00
iter: 240  17:30:22  -15.712188     3.2e+00
iter: 241  17:30:24  -15.709760     1.0e+01
iter: 242  17:30:26  -15.703110     1.8e+01
iter: 243  17:30:28  -15.693130     2.8e+01
iter: 244  17:30:30  -15.707643     2.5e+00
iter: 245  17:30:33  -15.710205     3.9e+00
iter: 246  17:30:35  -15.702166     1.8e+01
iter: 247  17:30:37  -15.688259     2.7e+01
iter: 248  17:30:39  -15.696214     1.1e+01
iter: 249  17:30:41  -15.702784     1.1e+01
iter: 250  17:30:43  -15.703415     9.0e+00
iter: 251  17:30:45  -15.686965     4.1e+01
iter: 252  17:30:47  -15.700197     5.8e+00
iter: 253  17:30:50  -15.702766     5.0e+00
iter: 254  17:30:52  -15.700157     1.3e+01
iter: 255  17:30:54  -15.691783     2.8e+01
iter: 256  17:30:56  -15.548146     4.1e+02
iter: 257  17:30:58  -15.691634     4.8e+00
iter: 258  17:31:00  -15.695115     2.8e+00
iter: 259  17:31:03  -15.698950     4.5e+00
iter: 260  17:31:05  -15.671490     7.9e+01
iter: 261  17:31:07  -15.695416     6.3e+00
iter: 262  17:31:09  -15.697653     7.3e-01
iter: 263  17:31:11  -15.696300     4.7e+00
iter: 264  17:31:14  -15.695769     4.9e+00
iter: 265  17:31:16  -15.647312     1.4e+02
iter: 266  17:31:19  -15.692873     3.8e+00
iter: 267  17:31:21  -15.694506     6.7e-01
iter: 268  17:31:23  -15.693416     4.6e+00
iter: 269  17:31:25  -15.691067     7.3e+00
iter: 270  17:31:27  -15.644340     1.3e+02
iter: 271  17:31:29  -15.685862     6.0e+00
iter: 272  17:31:32  -15.689234     1.4e+00
iter: 273  17:31:34  -15.690180     3.1e+00
iter: 274  17:31:36  -15.687614     8.2e+00
iter: 275  17:31:38  -15.674854     3.0e+01
iter: 276  17:31:40  -15.686722     1.5e+00
iter: 277  17:31:42  -15.688108     1.7e+00
iter: 278  17:31:44  -15.689253     1.2e+00
iter: 279  17:31:47  -15.677258     3.5e+01
iter: 280  17:31:50  -15.688713     1.1e+00
iter: 281  17:31:52  -15.689078     1.7e-01
iter: 282  17:31:54  -15.688907     5.8e-01
iter: 283  17:31:56  -15.688776     7.5e-01
iter: 284  17:31:58  -15.678887     2.9e+01
iter: 285  17:32:01  -15.688386     2.7e-01
iter: 286  17:32:03  -15.688529     9.3e-02
iter: 287  17:32:05  -15.688565     2.0e-01
iter: 288  17:32:07  -15.688011     1.6e+00
iter: 289  17:32:09  -15.688416     2.4e-01
iter: 290  17:32:11  -15.688370     1.4e-01
iter: 291  17:32:14  -15.688259     2.5e-01
iter: 292  17:32:16  -15.687184     3.3e+00
iter: 293  17:32:18  -15.688233     6.8e-02
iter: 294  17:32:20  -15.688227     2.2e-02
iter: 295  17:32:22  -15.688124     1.3e-01
iter: 296  17:32:24  -15.688036     3.7e-01
iter: 297  17:32:27  -15.688101     1.5e-01
iter: 298  17:32:29  -15.688115     3.1e-02
iter: 299  17:32:31  -15.687993     9.3e-02
iter: 300  17:32:33  -15.687801     8.4e-01
iter: 301  17:32:35  -15.687986     2.6e-01
iter: 302  17:32:37  -15.688086     1.8e-02
iter: 303  17:32:39  -15.688060     4.9e-02
iter: 304  17:32:42  -15.688016     9.4e-02
iter: 305  17:32:45  -15.687856     4.4e-01
iter: 306  17:32:47  -15.688021     9.1e-03
iter: 307  17:32:49  -15.688033     2.2e-03
iter: 308  17:32:51  -15.688017     2.8e-02
iter: 309  17:32:53  -15.687951     2.0e-01
iter: 310  17:32:55  -15.688007     2.9e-02
iter: 311  17:32:58  -15.688018     1.0e-02
iter: 312  17:33:00  -15.687997     3.2e-02
iter: 313  17:33:02  -15.687934     1.1e-01
iter: 314  17:33:04  -15.687912     6.0e-02
iter: 315  17:33:06  -15.687945     6.9e-03
iter: 316  17:33:08  -15.687953     1.3e-02
iter: 317  17:33:11  -15.687945     1.8e-02
iter: 318  17:33:13  -15.687900     1.5e-01
iter: 319  17:33:15  -15.687943     2.1e-02
iter: 320  17:33:17  -15.687957     4.6e-03
iter: 321  17:33:19  -15.687936     1.6e-02
iter: 322  17:33:21  -15.687906     6.5e-02
iter: 323  17:33:23  -15.687914     4.3e-02
iter: 324  17:33:26  -15.687851     2.0e-01
iter: 325  17:33:28  -15.687919     5.1e-03
iter: 326  17:33:30  -15.687923     2.5e-03
iter: 327  17:33:32  -15.687921     1.9e-02
iter: 328  17:33:34  -15.687922     2.0e-02
iter: 329  17:33:36  -15.687872     1.5e-01
iter: 330  17:33:38  -15.687917     2.8e-03
iter: 331  17:33:41  -15.687915     4.2e-03
iter: 332  17:33:43  -15.687903     7.8e-03
iter: 333  17:33:45  -15.687888     3.8e-02

Unoccupied orbitals did not converge after 333 iterations

Converged after 52 iterations.

Dipole moment: (-0.000002, -0.000042, 0.325340) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.743394)
   1 H  ( 0.000000,  0.000000,  0.003765)
   2 H  ( 0.000000,  0.000000,  0.003764)

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

Kinetic:         +9.311683
Potential:       -7.419672
External:        +0.000000
XC:              -7.689020
Entropy (-ST):   +0.000000
Local:           +0.306714
SIC:             +2.706998
--------------------------
Free energy:     -2.783298
Extrapolated:    -2.783298

Spin contamination: 0.018039 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -39.27407    1.00000    -40.83237    1.00000
    1    -25.97952    1.00000    -27.12890    1.00000
    2    -22.66538    1.00000    -24.01317    1.00000
    3    -12.07869    0.00000    -23.16993    1.00000
    4     -2.49434    0.00000     -3.34168    1.00000
    5     -0.39997    0.00000     -3.74306    0.00000
    6      0.15464    0.00000     -0.81888    0.00000
    7      0.35998    0.00000     -0.70350    0.00000
    8      0.49351    0.00000     -0.40849    0.00000
    9      0.59741    0.00000     -0.29149    0.00000
   10      0.77138    0.00000     -0.00125    0.00000
   11      0.80733    0.00000      0.09716    0.00000
   12      0.81179    0.00000      0.10967    0.00000
   13      0.83055    0.00000      0.29527    0.00000

For SIC calculations there are
diagonal elements of Lagrange matrix and its eigenvalues.
Eigenvalues are printed above. 
Labeling here corresponds to how optimal orbitals are sorted in array

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    1    -29.95172    1.00000    2    -30.32195    1.00000
    2    -29.95165    1.00000    4    -30.32186    1.00000
    0    -28.01560    1.00000    0    -27.58407    1.00000
    3    -12.00593    0.00000    3    -26.54582    1.00000
    4     -2.47296    0.00000    1     -3.71235    1.00000
    5     -0.37943    0.00000    5     -3.68196    0.00000
    7      0.35426    0.00000    7     -0.82093    0.00000
   11      0.43099    0.00000    9     -0.52461    0.00000
   13      0.51045    0.00000    6     -0.33994    0.00000
    6      0.52664    0.00000    8     -0.30149    0.00000
    8      0.62664    0.00000   11     -0.00958    0.00000
    9      0.70889    0.00000   12     -0.00174    0.00000
   10      0.74899    0.00000   10      0.09010    0.00000
   12      0.80502    0.00000   13      0.12559    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.676633 -12.094638  -0.418004    1.000  1.000
band:   1   11.258733 -11.547633  -0.288900    1.000  1.000
band:   2   11.258719 -11.547620  -0.288901    1.000  1.000
---------------------------------------------------------
Total       34.194086 -35.189891  -0.995805


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.558344 -10.845425  -0.287082    1.000  1.000
band:   1    2.701657  -3.262215  -0.560558    1.000  1.000
band:   2   11.596705 -11.866837  -0.270132    1.000  1.000
band:   3   11.783248 -12.106530  -0.323282    1.000  1.000
band:   4   11.596765 -11.866903  -0.270139    1.000  1.000
---------------------------------------------------------
Total       48.236718 -49.947911  -1.711192


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.189     0.189   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.636     0.010   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:                                0.149     0.149   0.0% |
 Hartree integrate/restrict:                 0.123     0.123   0.0% |
 Poisson:                                    0.514     0.068   0.0% |
  Communicate from 1D:                       0.125     0.125   0.0% |
  Communicate from 2D:                       0.055     0.055   0.0% |
  Communicate to 1D:                         0.066     0.066   0.0% |
  Communicate to 2D:                         0.087     0.087   0.0% |
  FFT 1D:                                    0.034     0.034   0.0% |
  FFT 2D:                                    0.079     0.079   0.0% |
 XC 3D grid:                                 1.826     1.826   0.0% |
 vbar:                                       0.013     0.013   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               11668.967     3.293   0.0% |
 Apply hamiltonian:                          0.255     0.255   0.0% |
 Direct Minimisation step:               11654.633    65.810   0.6% |
  Get Search Direction:                    662.641   662.641   5.6% |-|
  Gradient unoccupied orbitals:            178.102    69.559   0.6% |
   Apply hamiltonian:                       73.936    73.936   0.6% |
   Orthonormalize:                          34.607     0.127   0.0% |
    calc_s_matrix:                           7.494     7.494   0.1% |
    inverse-cholesky:                        2.374     2.374   0.0% |
    projections:                             0.060     0.060   0.0% |
    rotate_psi_s:                           24.552    24.552   0.2% |
  Inner loop:                            10741.851   191.421   1.6% ||
   Density:                                  1.633     0.000   0.0% |
    Atomic density matrices:                 0.460     0.460   0.0% |
    Mix:                                     1.033     1.033   0.0% |
    Multipole moments:                       0.013     0.013   0.0% |
    Pseudo density:                          0.127     0.127   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                  7807.022    70.164   0.6% |
    KS e/g grid calculations:              700.585    28.291   0.2% |
     Apply hamiltonian:                    672.293   672.293   5.7% |-|
    SIC e/g grid calculations:            6953.464    57.035   0.5% |
     Get Pseudo Potential:                5975.272  5975.272  50.8% |-------------------|
     PAW:                                  921.157   921.157   7.8% |--|
    Unitary gradients:                      82.810    82.810   0.7% |
   Hamiltonian:                             15.957     0.015   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.002     0.002   0.0% |
    Communicate:                             0.629     0.629   0.0% |
    Hartree integrate/restrict:              0.494     0.494   0.0% |
    New Kinetic Energy:                      1.503     1.503   0.0% |
    Poisson:                                 2.577     0.112   0.0% |
     Communicate from 1D:                    0.489     0.489   0.0% |
     Communicate from 2D:                    0.439     0.439   0.0% |
     Communicate to 1D:                      0.390     0.390   0.0% |
     Communicate to 2D:                      0.517     0.517   0.0% |
     FFT 1D:                                 0.194     0.194   0.0% |
     FFT 2D:                                 0.436     0.436   0.0% |
    XC 3D grid:                             10.653    10.653   0.1% |
    vbar:                                    0.083     0.083   0.0% |
   Unitary matrix:                           0.715     0.715   0.0% |
   Update Kohn-Sham energy:               2725.101     0.073   0.0% |
    Density:                               205.656     0.035   0.0% |
     Atomic density matrices:               37.756    37.756   0.3% |
     Mix:                                  137.588   137.588   1.2% |
     Multipole moments:                      4.323     4.323   0.0% |
     Pseudo density:                        25.953    25.923   0.2% |
      Symmetrize density:                    0.030     0.030   0.0% |
    Hamiltonian:                          2519.373     3.088   0.0% |
     Atomic:                                 0.358     0.353   0.0% |
      XC Correction:                         0.005     0.005   0.0% |
     Calculate atomic Hamiltonians:          0.451     0.451   0.0% |
     Communicate:                           92.186    92.186   0.8% |
     Hartree integrate/restrict:            91.044    91.044   0.8% |
     New Kinetic Energy:                   209.029   209.029   1.8% ||
     Poisson:                              417.835    21.667   0.2% |
      Communicate from 1D:                  70.016    70.016   0.6% |
      Communicate from 2D:                  68.150    68.150   0.6% |
      Communicate to 1D:                    62.180    62.180   0.5% |
      Communicate to 2D:                    79.866    79.866   0.7% |
      FFT 1D:                               36.224    36.224   0.3% |
      FFT 2D:                               79.732    79.732   0.7% |
     XC 3D grid:                          1696.604  1696.604  14.4% |-----|
     vbar:                                   8.777     8.777   0.1% |
   projections:                              0.001     0.001   0.0% |
  Orthonormalize:                            6.229     0.019   0.0% |
   calc_s_matrix:                            1.145     1.145   0.0% |
   inverse-cholesky:                         1.297     1.297   0.0% |
   projections:                              0.008     0.008   0.0% |
   rotate_psi_s:                             3.760     3.760   0.0% |
 Inner loop:                                 8.198     0.995   0.0% |
  Energy and gradients:                      5.437     0.053   0.0% |
   KS e/g grid calculations:                 0.307     0.025   0.0% |
    Apply hamiltonian:                       0.283     0.283   0.0% |
   SIC e/g grid calculations:                5.011     0.098   0.0% |
    Get Pseudo Potential:                    3.970     3.970   0.0% |
    PAW:                                     0.942     0.942   0.0% |
   Unitary gradients:                        0.067     0.067   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.764     0.000   0.0% |
   Density:                                  0.120     0.000   0.0% |
    Atomic density matrices:                 0.017     0.017   0.0% |
    Mix:                                     0.077     0.077   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.026     0.026   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.644     0.003   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:                             0.057     0.057   0.0% |
    Hartree integrate/restrict:              0.074     0.074   0.0% |
    New Kinetic Energy:                      0.097     0.097   0.0% |
    Poisson:                                 0.259     0.012   0.0% |
     Communicate from 1D:                    0.037     0.037   0.0% |
     Communicate from 2D:                    0.044     0.044   0.0% |
     Communicate to 1D:                      0.032     0.032   0.0% |
     Communicate to 2D:                      0.046     0.046   0.0% |
     FFT 1D:                                 0.027     0.027   0.0% |
     FFT 2D:                                 0.061     0.061   0.0% |
    XC 3D grid:                              1.147     1.147   0.0% |
    vbar:                                    0.008     0.008   0.0% |
 Orthonormalize:                             0.195     0.000   0.0% |
  Orthonormalize:                            0.195     0.000   0.0% |
   calc_s_matrix:                            0.032     0.032   0.0% |
   inverse-cholesky:                         0.058     0.058   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.105     0.105   0.0% |
 SIC e/g grid calculations:                  2.393     0.060   0.0% |
  Get Pseudo Potential:                      1.861     1.861   0.0% |
  PAW:                                       0.472     0.472   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      80.227    80.227   0.7% |
-------------------------------------------------------------------
Total:                                             11752.020 100.0%

Memory usage: 2.45 GiB
Date: Fri Aug 25 17:34:00 2023
