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

User:   aes38@compute-55
Date:   Wed Aug 23 07:31:14 2023
Arch:   x86_64
Pid:    588181
CWD:    /users/home/aes38/Rydberg/new/water/sicreal/fourthext
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/Real/fourthext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  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: 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.)

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: 326.00 MiB
  Calculator: 111.46 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: 38.39 MiB
      Arrays psit_nG: 32.56 MiB
      Eigensolver: 5.81 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:
  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: PM,
                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: True,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

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: 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: 326.00 MiB
  Calculator: 111.46 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: 38.39 MiB
      Arrays psit_nG: 32.56 MiB
      Eigensolver: 5.81 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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 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

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 08:15:55    -1.050665  +0.12  -4.89c   -2.0000
iter:   2 08:25:36    -1.125047  -0.92  -5.46c   -2.0000
iter:   3 08:34:22    -1.130425  -0.91  -4.68c   -2.0000
iter:   4 08:46:31    -1.125672  +0.37  -4.13c   -2.0000
iter:   5 08:57:04    -1.089780  +1.21  -4.02c   -2.0000
iter:   6 09:05:52    -1.136042  -0.27  -4.76c   -2.0000
iter:   7 09:13:38    -1.138222  -0.88  -3.72    -2.0000
iter:   8 09:18:53    -1.137782c -0.31  -5.29c   -2.0000
iter:   9 09:25:22    -1.136746c +0.00  -4.15c   -2.0000
iter:  10 09:32:02    -1.130025  +0.55  -4.34c   -2.0000
iter:  11 09:34:14    -1.139893  -1.33  -3.96    -2.0000
iter:  12 09:35:26    -1.140085  -2.23  -4.89c   -2.0000
iter:  13 09:37:20    -1.140050c -1.21  -4.36c   -2.0000
iter:  14 09:39:18    -1.139951c -0.95  -5.52c   -2.0000
iter:  15 09:40:45    -1.140055c -1.11  -4.41c   -2.0000
iter:  16 09:41:57    -1.140288c -2.46  -3.81    -2.0000
iter:  17 09:42:05    -1.140301c -2.74  -4.12c   -2.0000
iter:  18 09:42:42    -1.140298c -2.30  -5.71c   -2.0000
iter:  19 09:43:54    -1.140188c -1.32  -4.67c   -2.0000
iter:  20 09:45:02    -1.140313c -3.04  -6.15c   -2.0000
iter:  21 09:45:10    -1.140316c -4.27  -4.80c   -2.0000
iter:  22 09:45:18    -1.140316c -3.41  -4.45c   -2.0000
iter:  23 09:45:26    -1.140316c -3.34  -4.65c   -2.0000
iter:  24 09:45:34    -1.140313c -2.85  -4.55c   -2.0000
iter:  25 09:45:42    -1.140317c -4.52  -4.98c   -2.0000
iter:  26 09:45:50    -1.140318c -4.90  -5.28c   -2.0000
iter:  27 09:45:58    -1.140317c -4.18  -4.87c   -2.0000
iter:  28 09:47:36    -1.140317c -3.60  -4.55c   -2.0000
iter:  29 09:47:44    -1.140318c -5.07  -5.06c   -2.0000
iter:  30 09:47:52    -1.140318c -5.22  -5.22c   -2.0000
iter:  31 09:48:00    -1.140318c -4.49  -5.01c   -2.0000
iter:  32 09:48:08    -1.140317c -4.00  -5.04c   -2.0000
iter:  33 09:48:16    -1.140318c -5.01  -5.56c   -2.0000
iter:  34 09:48:24    -1.140318c -5.27  -5.28c   -2.0000
iter:  35 09:48:32    -1.140318c -5.10  -5.38c   -2.0000
iter:  36 09:48:40    -1.140317c -3.74  -4.91c   -2.0000
iter:  37 09:48:48    -1.140318c -5.01  -5.28c   -2.0000
iter:  38 09:48:56    -1.140318c -5.42  -5.39c   -2.0000
iter:  39 09:49:55    -1.140317c -4.50  -5.29c   -2.0000
iter:  40 09:50:03    -1.140317c -4.47  -5.17c   -2.0000
iter:  41 09:50:11    -1.140317c -4.57  -5.16c   -2.0000
iter:  42 09:50:19    -1.140318c -5.31  -5.48c   -2.0000
iter:  43 09:51:11    -1.140318c -4.94  -4.85c   -2.0000
iter:  44 09:51:19    -1.140318c -5.28  -5.36c   -2.0000
iter:  45 09:51:27    -1.140318c -4.94  -5.09c   -2.0000
iter:  46 09:52:26    -1.140317c -4.57  -6.19c   -2.0000
iter:  47 09:52:34    -1.140317c -5.55  -5.24c   -2.0000
iter:  48 09:53:33    -1.140317c -5.07  -5.09c   -2.0000
iter:  49 09:53:41    -1.140317c -4.70  -5.07c   -2.0000
iter:  50 09:54:41    -1.140317c -5.20  -4.54c   -2.0000
iter:  51 09:54:49    -1.140317c -4.86  -5.07c   -2.0000
iter:  52 09:55:48    -1.140317c -3.73  -4.81c   -2.0000
iter:  53 09:57:00    -1.140317c -5.01  -4.27c   -2.0000
iter:  54 09:57:08    -1.140317c -5.05  -5.33c   -2.0000
iter:  55 09:57:16    -1.140317c -6.22c -5.34c   -2.0000

Occupied states converged after 684 KS and 786 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  09:57:17  -17.805578     1.6e+01
iter:   2  09:57:18  -16.201512     5.5e-02
iter:   3  09:57:19  -17.363529     1.7e+03
iter:   4  09:57:20  -17.800914     5.0e+02
iter:   5  09:57:21  -17.971309     9.2e-01
iter:   6  09:57:22  -17.866262     3.0e+02
iter:   7  09:57:23  -17.915534     1.1e+02
iter:   8  09:57:24  -17.579547     9.9e+02
iter:   9  09:57:25  -17.906544     6.9e+01
iter:  10  09:57:25  -17.921978     3.5e+01
iter:  11  09:57:26  -17.923673     2.6e+01
iter:  12  09:57:27  -17.843365     2.5e+02
iter:  13  09:57:28  -17.836364     2.7e+02
iter:  14  09:57:29  -17.926574     1.0e+01
iter:  15  09:57:30  -17.929795     1.2e+00
iter:  16  09:57:31  -17.921190     2.2e+01
iter:  17  09:57:32  -17.888826     1.1e+02
iter:  18  09:57:33  -17.918845     7.5e+00
iter:  19  09:57:34  -17.919615     1.4e+00
iter:  20  09:57:35  -17.910222     1.8e+01
iter:  21  09:57:36  -17.889836     7.2e+01
iter:  22  09:57:37  -17.912540     6.5e+00
iter:  23  09:57:37  -17.914205     9.9e-01
iter:  24  09:57:38  -17.911565     6.5e+00
iter:  25  09:57:39  -17.909237     9.2e+00
iter:  26  09:57:40  -17.822851     2.6e+02
iter:  27  09:57:41  -17.910487     1.6e+00
iter:  28  09:57:42  -17.911017     3.5e-01
iter:  29  09:57:43  -17.910782     1.9e+00
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iter:  31  09:57:45  -17.890575     6.0e+01
iter:  32  09:57:46  -17.911248     2.4e-01
iter:  33  09:57:47  -17.911280     1.2e-02
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iter:  51  09:58:04  -17.906779     1.1e-01
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iter:  63  09:58:15  -17.558623     8.8e+02
iter:  64  09:58:16  -17.734701     3.3e+02
iter:  65  09:58:17  -17.855774     1.0e+01
iter:  66  09:58:18  -17.834201     7.2e+01
iter:  67  09:58:18  -17.777771     2.0e+02
iter:  68  09:58:19  -17.808708     1.1e+02
iter:  69  09:58:21  -17.836280     2.6e+01
iter:  70  09:58:22  -17.839844     8.0e+00
iter:  71  09:58:23  -17.830097     3.2e+01
iter:  72  09:58:24  -17.789704     1.2e+02
iter:  73  09:58:25  -17.829576     1.1e+01
iter:  74  09:58:26  -17.825501     2.0e+01
iter:  75  09:58:26  -17.816441     3.7e+01
iter:  76  09:58:27  -17.610230     5.9e+02
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iter:  78  09:58:29  -17.825431     3.4e-01
iter:  79  09:58:30  -17.820779     9.5e+00
iter:  80  09:58:31  -17.820094     4.7e+00
iter:  81  09:58:32  -17.736532     2.4e+02
iter:  82  09:58:33  -17.812214     1.3e+01
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iter:  93  09:58:43  -17.756380     1.3e+02
iter:  94  09:58:44  -17.800647     1.1e+00
iter:  95  09:58:45  -17.801019     2.0e-01
iter:  96  09:58:45  -17.800746     9.5e-01
iter:  97  09:58:46  -17.799439     3.9e+00
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iter:  99  09:58:48  -17.799087     1.3e+00
iter: 100  09:58:49  -17.796385     5.6e+00
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iter: 104  09:58:53  -17.797290     1.2e+00
iter: 105  09:58:54  -17.786149     3.2e+01
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iter: 108  09:58:56  -17.795118     3.2e+00
iter: 109  09:58:58  -17.793879     4.4e+00
iter: 110  09:58:58  -17.778490     4.3e+01
iter: 111  09:58:59  -17.792504     1.1e+00
iter: 112  09:59:00  -17.792554     3.9e-01
iter: 113  09:59:01  -17.790194     3.6e+00
iter: 114  09:59:02  -17.787692     6.5e+00
iter: 115  09:59:03  -17.777533     2.9e+01
iter: 116  09:59:04  -17.787978     2.2e-01
iter: 117  09:59:05  -17.787971     1.1e-01
iter: 118  09:59:06  -17.786346     1.9e+00
iter: 119  09:59:07  -17.782417     8.3e+00
iter: 120  09:59:08  -17.782413     1.6e+00
iter: 121  09:59:09  -17.779642     6.9e-01
iter: 122  09:59:10  -17.748570     7.5e+01
iter: 123  09:59:10  -17.774724     1.6e+00
iter: 124  09:59:11  -17.775337     2.6e-02
iter: 125  09:59:12  -17.774537     6.3e-01
iter: 126  09:59:13  -17.773496     1.5e+00
iter: 127  09:59:14  -17.771908     2.4e+00
iter: 128  09:59:15  -17.772646     6.2e-02
iter: 129  09:59:16  -17.772349     4.3e-01
iter: 130  09:59:17  -17.771666     6.4e-01
iter: 131  09:59:18  -17.764061     1.8e+01
iter: 132  09:59:19  -17.770102     7.1e-01
iter: 133  09:59:20  -17.770130     9.6e-03
iter: 134  09:59:21  -17.768665     1.3e+00
iter: 135  09:59:22  -17.767369     1.8e+00
iter: 136  09:59:23  -17.761227     1.3e+01
iter: 137  09:59:24  -17.764361     3.5e-02
iter: 138  09:59:24  -17.764414     8.4e-02
iter: 139  09:59:25  -17.762877     2.1e+00
iter: 140  09:59:26  -17.762099     1.2e+00
iter: 141  09:59:27  -17.761722     3.6e-01
iter: 142  09:59:28  -17.759000     1.1e+00
iter: 143  09:59:29  -17.756113     5.1e+00
iter: 144  09:59:30  -17.758335     3.5e-01
iter: 145  09:59:31  -17.758357     2.1e-02
iter: 146  09:59:32  -17.756964     1.4e+00
iter: 147  09:59:33  -17.755236     2.2e+00
iter: 148  09:59:34  -17.753173     1.3e+00
iter: 149  09:59:35  -17.743319     1.5e+01
iter: 150  09:59:35  -17.749046     6.8e-02
iter: 151  09:59:36  -17.749203     4.3e-01
iter: 152  09:59:37  -17.747917     1.5e+00
iter: 153  09:59:38  -17.742990     9.1e+00
iter: 154  09:59:39  -17.743660     6.7e-01
iter: 155  09:59:40  -17.742282     2.8e-01
iter: 156  09:59:41  -17.737990     3.1e+00
iter: 157  09:59:42  -17.732769     1.0e+01
iter: 158  09:59:43  -17.735901     1.6e+00
iter: 159  09:59:44  -17.735613     5.1e-01
iter: 160  09:59:45  -17.734444     7.3e-01
iter: 161  09:59:46  -17.718509     2.9e+01
iter: 162  09:59:47  -17.724797     3.5e+00
iter: 163  09:59:48  -17.723786     4.6e-01
iter: 164  09:59:49  -17.719635     2.2e+00
iter: 165  09:59:49  -17.707310     2.2e+01
iter: 166  09:59:50  -17.709122     6.0e+00
iter: 167  09:59:51  -17.708309     7.0e-01
iter: 168  09:59:52  -17.705549     2.1e+00
iter: 169  09:59:53  -17.698080     9.7e+00
iter: 170  09:59:54  -17.693613     1.3e+01
iter: 171  09:59:55  -17.698435     5.8e-01
iter: 172  09:59:56  -17.698310     6.5e-01
iter: 173  09:59:57  -17.696747     1.7e+00
iter: 174  09:59:58  -17.694001     4.1e+00
iter: 175  09:59:59  -17.681645     3.0e+01
iter: 176  10:00:00  -17.692353     2.7e-01
iter: 177  10:00:01  -17.692376     1.8e-01
iter: 178  10:00:01  -17.690493     2.0e+00
iter: 179  10:00:02  -17.685946     9.0e+00
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iter: 181  10:00:04  -17.685603     2.6e-01
iter: 182  10:00:05  -17.683042     1.4e+00
iter: 183  10:00:06  -17.676318     1.0e+01
iter: 184  10:00:07  -17.679990     5.6e-01
iter: 185  10:00:08  -17.680069     2.3e-01
iter: 186  10:00:09  -17.679373     5.8e-01
iter: 187  10:00:10  -17.673900     1.2e+01
iter: 188  10:00:11  -17.677374     7.5e-01
iter: 189  10:00:12  -17.677221     6.2e-02
iter: 190  10:00:13  -17.676248     5.6e-01
iter: 191  10:00:14  -17.675060     1.0e+00
iter: 192  10:00:15  -17.669848     1.0e+01
iter: 193  10:00:15  -17.673695     4.8e-02
iter: 194  10:00:16  -17.673798     2.8e-02
iter: 195  10:00:17  -17.673169     3.9e-01
iter: 196  10:00:18  -17.670464     5.3e+00
iter: 197  10:00:19  -17.671946     4.3e-01
iter: 198  10:00:20  -17.671624     3.1e-02
iter: 199  10:00:21  -17.670528     4.1e-01
iter: 200  10:00:22  -17.669539     5.9e-01
iter: 201  10:00:23  -17.667474     1.9e+00
iter: 202  10:00:24  -17.668505     7.9e-03
iter: 203  10:00:25  -17.668613     5.7e-02
iter: 204  10:00:26  -17.668417     1.8e-01
iter: 205  10:00:27  -17.667992     3.7e-01
iter: 206  10:00:27  -17.666897     1.7e+00
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iter: 208  10:00:29  -17.667703     3.4e-03
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iter: 210  10:00:31  -17.667152     4.1e-01
iter: 211  10:00:32  -17.667189     6.1e-02
iter: 212  10:00:33  -17.667061     1.3e-02
iter: 213  10:00:34  -17.666910     3.3e-02
iter: 214  10:00:35  -17.666520     3.5e-01
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iter: 227  10:00:47  -17.665415     6.2e-01
iter: 228  10:00:48  -17.665623     4.0e-03
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iter: 231  10:00:51  -17.665386     1.8e-01
iter: 232  10:00:52  -17.665319     4.5e-02
iter: 233  10:00:52  -17.665321     7.0e-03
iter: 234  10:00:53  -17.665282     8.4e-03
iter: 235  10:00:54  -17.665216     3.7e-02
iter: 236  10:00:55  -17.665062     2.1e-01
iter: 237  10:00:56  -17.665154     4.5e-03
iter: 238  10:00:57  -17.665160     4.3e-03
iter: 239  10:00:58  -17.665149     2.6e-02
iter: 240  10:00:59  -17.665103     1.2e-01
iter: 241  10:01:00  -17.665115     3.0e-02
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iter: 243  10:01:02  -17.665029     4.1e-02
iter: 244  10:01:03  -17.664987     2.0e-02
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iter: 246  10:01:05  -17.664911     2.3e-02
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iter: 248  10:01:06  -17.664909     9.7e-03
iter: 249  10:01:07  -17.664896     3.8e-02
iter: 250  10:01:08  -17.664912     4.1e-03
iter: 251  10:01:09  -17.664918     6.9e-04
iter: 252  10:01:10  -17.664917     2.9e-03
iter: 253  10:01:11  -17.664873     1.0e-01
iter: 254  10:01:12  -17.664905     5.2e-03
iter: 255  10:01:13  -17.664904     2.0e-03
iter: 256  10:01:14  -17.664900     1.8e-03
iter: 257  10:01:15  -17.664886     3.9e-02
iter: 258  10:01:16  -17.664895     1.1e-02
iter: 259  10:01:17  -17.664898     2.1e-03
iter: 260  10:01:18  -17.664896     7.9e-03
iter: 261  10:01:19  -17.664892     2.1e-02
iter: 262  10:01:19  -17.664878     6.0e-02
iter: 263  10:01:20  -17.664899     4.5e-03
iter: 264  10:01:21  -17.664901     2.1e-03
iter: 265  10:01:22  -17.664902     5.5e-03
iter: 266  10:01:23  -17.664896     4.8e-02
iter: 267  10:01:24  -17.664912     5.2e-03
iter: 268  10:01:25  -17.664917     2.9e-03
iter: 269  10:01:26  -17.664922     6.5e-03
iter: 270  10:01:27  -17.664916     3.9e-02
iter: 271  10:01:28  -17.664933     2.3e-03
iter: 272  10:01:29  -17.664931     1.7e-03
iter: 273  10:01:30  -17.664920     1.5e-02
iter: 274  10:01:31  -17.664900     5.5e-02
iter: 275  10:01:32  -17.664913     1.3e-02
iter: 276  10:01:32  -17.664914     2.1e-03
iter: 277  10:01:33  -17.664914     3.6e-03
iter: 278  10:01:34  -17.664851     1.9e-01
iter: 279  10:01:35  -17.664919     2.4e-03
iter: 280  10:01:36  -17.664920     2.9e-04

Unoccupied orbitals converged after 280 iterations

Converged after 55 iterations.

Dipole moment: (0.000706, -0.000043, -1.036905) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.677624)
   1 H  ( 0.000000,  0.000000,  0.003041)
   2 H  ( 0.000000,  0.000000,  0.003039)

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

Kinetic:         +4.317661
Potential:       -3.103368
External:        +0.000000
XC:              -5.987698
Entropy (-ST):   +0.000000
Local:           +0.271389
SIC:             +3.361699
--------------------------
Free energy:     -1.140317
Extrapolated:    -1.140317

Spin contamination: 0.021950 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -42.03611    1.00000    -44.05394    1.00000
    1    -28.66108    1.00000    -28.95701    1.00000
    2    -24.71854    1.00000    -25.80856    1.00000
    3    -13.72331    0.00000    -25.45397    1.00000
    4     -3.93621    0.00000     -2.64003    1.00000
    5     -1.97655    0.00000     -4.63288    0.00000
    6      0.12502    0.00000     -2.54166    0.00000
    7      0.35059    0.00000     -1.36894    0.00000
    8      0.37351    0.00000     -1.04374    0.00000
    9      0.49530    0.00000     -0.74145    0.00000
   10      0.74015    0.00000     -0.29192    0.00000
   11      0.74027    0.00000     -0.25248    0.00000
   12      0.82159    0.00000     -0.15962    0.00000
   13      0.86871    0.00000     -0.13780    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
    2    -33.99273    1.00000    2    -33.66531    1.00000
    1    -33.99258    1.00000    4    -33.66468    1.00000
    0    -27.43043    1.00000    1    -28.43062    1.00000
    3    -13.71819    0.00000    0    -28.43035    1.00000
    4     -3.70221    0.00000    5     -3.94673    0.00000
    5     -1.81128    0.00000    3     -2.72254    1.00000
    6      0.19986    0.00000    6     -2.48214    0.00000
    7      0.38125    0.00000    7     -1.36466    0.00000
   10      0.46962    0.00000   10     -0.75436    0.00000
    9      0.51765    0.00000   13     -0.72591    0.00000
   12      0.56655    0.00000    8     -0.60124    0.00000
   13      0.59384    0.00000   11     -0.57497    0.00000
    8      0.66223    0.00000   12     -0.37613    0.00000
   11      0.71973    0.00000    9     -0.34436    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   12.619075 -13.109871  -0.490796    1.000  1.000
band:   1   12.321447 -12.627105  -0.305657    1.000  1.000
band:   2   12.321475 -12.627125  -0.305650    1.000  1.000
---------------------------------------------------------
Total       37.261998 -38.364101  -1.102103


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   12.957491 -13.537702  -0.580211    1.000  1.000
band:   1   12.957716 -13.537959  -0.580243    1.000  1.000
band:   2   12.178236 -12.577559  -0.399323    1.000  1.000
band:   3    1.921313  -2.221764  -0.300450    1.000  1.000
band:   4   12.178139 -12.577508  -0.399369    1.000  1.000
---------------------------------------------------------
Total       52.192895 -54.452491  -2.259596


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.295     0.295   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.805     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:                                0.132     0.132   0.0% |
 Hartree integrate/restrict:                 0.134     0.134   0.0% |
 Poisson:                                    0.695     0.037   0.0% |
  Communicate from 1D:                       0.096     0.096   0.0% |
  Communicate from 2D:                       0.097     0.097   0.0% |
  Communicate to 1D:                         0.113     0.113   0.0% |
  Communicate to 2D:                         0.101     0.101   0.0% |
  FFT 1D:                                    0.074     0.074   0.0% |
  FFT 2D:                                    0.177     0.177   0.0% |
 XC 3D grid:                                 2.815     2.815   0.0% |
 vbar:                                       0.025     0.025   0.0% |
Redistribute:                                0.004     0.004   0.0% |
SCF-cycle:                                8980.743     1.884   0.0% |
 Apply hamiltonian:                          0.178     0.178   0.0% |
 Direct Minimisation step:                8962.811    32.071   0.4% |
  Get Search Direction:                    328.891   328.891   3.6% ||
  Gradient unoccupied orbitals:             69.510    25.349   0.3% |
   Apply hamiltonian:                       30.861    30.861   0.3% |
   Orthonormalize:                          13.300     0.093   0.0% |
    calc_s_matrix:                           3.122     3.122   0.0% |
    inverse-cholesky:                        0.993     0.993   0.0% |
    projections:                             0.039     0.039   0.0% |
    rotate_psi_s:                            9.053     9.053   0.1% |
  Inner loop:                             8528.793    67.459   0.7% |
   Density:                                  0.768     0.000   0.0% |
    Atomic density matrices:                 0.106     0.106   0.0% |
    Mix:                                     0.587     0.587   0.0% |
    Multipole moments:                       0.026     0.026   0.0% |
    Pseudo density:                          0.050     0.050   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                  6341.778    12.707   0.1% |
    KS e/g grid calculations:              549.232     5.260   0.1% |
     Apply hamiltonian:                    543.972   543.972   6.0% |-|
    SIC e/g grid calculations:            5740.933    12.853   0.1% |
     Get Pseudo Potential:                5096.802  5096.802  56.4% |----------------------|
     PAW:                                  631.278   631.278   7.0% |--|
    Unitary gradients:                      38.905    38.905   0.4% |
   Hamiltonian:                              8.229     0.004   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:                             0.287     0.287   0.0% |
    Hartree integrate/restrict:              0.298     0.298   0.0% |
    New Kinetic Energy:                      0.780     0.780   0.0% |
    Poisson:                                 1.176     0.093   0.0% |
     Communicate from 1D:                    0.146     0.146   0.0% |
     Communicate from 2D:                    0.181     0.181   0.0% |
     Communicate to 1D:                      0.161     0.161   0.0% |
     Communicate to 2D:                      0.271     0.271   0.0% |
     FFT 1D:                                 0.114     0.114   0.0% |
     FFT 2D:                                 0.210     0.210   0.0% |
    XC 3D grid:                              5.655     5.655   0.1% |
    vbar:                                    0.028     0.028   0.0% |
   Unitary matrix:                           0.597     0.597   0.0% |
   Update Kohn-Sham energy:               2109.962     0.047   0.0% |
    Density:                               153.469     0.047   0.0% |
     Atomic density matrices:               16.447    16.447   0.2% |
     Mix:                                  119.905   119.905   1.3% ||
     Multipole moments:                      5.334     5.334   0.1% |
     Pseudo density:                        11.735    11.691   0.1% |
      Symmetrize density:                    0.044     0.044   0.0% |
    Hamiltonian:                          1956.446     1.730   0.0% |
     Atomic:                                 0.240     0.237   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:          0.289     0.289   0.0% |
     Communicate:                           71.153    71.153   0.8% |
     Hartree integrate/restrict:            64.606    64.606   0.7% |
     New Kinetic Energy:                   173.640   173.640   1.9% ||
     Poisson:                              276.117    17.536   0.2% |
      Communicate from 1D:                  44.734    44.734   0.5% |
      Communicate from 2D:                  44.421    44.421   0.5% |
      Communicate to 1D:                    38.674    38.674   0.4% |
      Communicate to 2D:                    46.956    46.956   0.5% |
      FFT 1D:                               24.966    24.966   0.3% |
      FFT 2D:                               58.830    58.830   0.7% |
     XC 3D grid:                          1362.989  1362.989  15.1% |-----|
     vbar:                                   5.683     5.683   0.1% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                            3.547     0.034   0.0% |
   calc_s_matrix:                            0.804     0.804   0.0% |
   inverse-cholesky:                         1.000     1.000   0.0% |
   projections:                              0.009     0.009   0.0% |
   rotate_psi_s:                             1.700     1.700   0.0% |
 Initial Localization:                       6.366     6.366   0.1% |
 Inner loop:                                 6.927     0.351   0.0% |
  Energy and gradients:                      4.786     0.029   0.0% |
   KS e/g grid calculations:                 0.155     0.009   0.0% |
    Apply hamiltonian:                       0.146     0.146   0.0% |
   SIC e/g grid calculations:                4.574     0.034   0.0% |
    Get Pseudo Potential:                    3.641     3.641   0.0% |
    PAW:                                     0.900     0.900   0.0% |
   Unitary gradients:                        0.029     0.029   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.790     0.000   0.0% |
   Density:                                  0.100     0.000   0.0% |
    Atomic density matrices:                 0.009     0.009   0.0% |
    Mix:                                     0.079     0.079   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.012     0.012   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.690     0.002   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
    Communicate:                             0.078     0.078   0.0% |
    Hartree integrate/restrict:              0.082     0.082   0.0% |
    New Kinetic Energy:                      0.055     0.055   0.0% |
    Poisson:                                 0.286     0.012   0.0% |
     Communicate from 1D:                    0.053     0.053   0.0% |
     Communicate from 2D:                    0.051     0.051   0.0% |
     Communicate to 1D:                      0.032     0.032   0.0% |
     Communicate to 2D:                      0.037     0.037   0.0% |
     FFT 1D:                                 0.023     0.023   0.0% |
     FFT 2D:                                 0.077     0.077   0.0% |
    XC 3D grid:                              1.174     1.174   0.0% |
    vbar:                                    0.012     0.012   0.0% |
 Orthonormalize:                             0.175     0.000   0.0% |
  Orthonormalize:                            0.175     0.001   0.0% |
   calc_s_matrix:                            0.043     0.043   0.0% |
   inverse-cholesky:                         0.110     0.110   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.021     0.021   0.0% |
 SIC e/g grid calculations:                  2.402     0.026   0.0% |
  Get Pseudo Potential:                      1.922     1.922   0.0% |
  PAW:                                       0.454     0.454   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      48.883    48.883   0.5% |
-------------------------------------------------------------------
Total:                                              9033.731 100.0%

Memory usage: 1.09 GiB
Date: Wed Aug 23 10:01:47 2023
