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

User:   aes38@compute-83
Date:   Wed Aug 23 07:29:24 2023
Arch:   x86_64
Pid:    598280
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/sicreal/thirdext
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/formaldehyde/Real/thirdext/mixed.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. 1.]
 [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

  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   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: -3093.460741  # 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*144 grid
  Fine grid: 264*288*288 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*288 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, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 333.41 MiB
  Calculator: 123.10 MiB
    Density: 44.55 MiB
      Arrays: 44.29 MiB
      Localized functions: 0.26 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 32.93 MiB
      Arrays: 32.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 45.62 MiB
      Arrays psit_nG: 39.43 MiB
      Eigensolver: 6.16 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

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

Number of atoms: 4
Number of atomic orbitals: 62
Number of bands in calculation: 16
Number of valence electrons: 12
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

  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   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: -3093.460741  # 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.)

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: 333.41 MiB
  Calculator: 123.10 MiB
    Density: 44.55 MiB
      Arrays: 44.29 MiB
      Localized functions: 0.26 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 32.93 MiB
      Arrays: 32.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 45.62 MiB
      Arrays psit_nG: 39.43 MiB
      Eigensolver: 6.16 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

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

Number of atoms: 4
Number of atomic orbitals: 62
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.948993   11.799255    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.948993   10.587255    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.897986   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.897986    0.000000   144     0.1521
  3. axis:    no     0.000000    0.000000   21.799255   144     0.1514

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 08:31:53    -5.845800  +0.72  -14.70c   +0.0000
iter:   2 08:57:05    -8.614026  +0.25  -15.25c   -0.0000
iter:   3 09:12:59    -8.961836  +0.17  -15.33c   -0.0000
iter:   4 09:32:44    -8.893104  -0.04  -15.45c   -0.0000
iter:   5 09:52:57    -9.188636  +0.44  -15.15c   -0.0000
iter:   6 10:07:28    -8.587656  +0.37  -15.41c   -0.0000
iter:   7 10:28:35    -8.411871  -0.13  -15.29c   -0.0000
iter:   8 11:39:43    -8.771610  -0.62  -4.48c   +0.0000
iter:   9 12:03:05    -8.813454  -0.77  -4.34c   +0.0000
iter:  10 12:25:49    -8.829058  -0.62  -4.36c   +0.0000
iter:  11 12:49:17    -8.795066  +0.99  -5.44c   +0.0000
iter:  12 13:10:12    -8.749566  +1.33  -4.36c   +0.0000
iter:  13 13:32:23    -8.838188  -0.07  -4.15c   +0.0000
iter:  14 13:50:08    -8.842927  -1.85  -4.96c   +0.0000
iter:  15 14:11:05    -8.842987c -0.63  -4.26c   +0.0000
iter:  16 14:32:00    -8.843144c -0.47  -4.94c   +0.0000
iter:  17 14:50:51    -8.838030c +0.16  -4.12c   +0.0000
iter:  18 15:07:08    -8.844707  -1.74  -4.16c   +0.0000
iter:  19 15:24:18    -8.844861  -2.79  -4.34c   +0.0000
iter:  20 15:41:25    -8.844903c -1.82  -4.78c   +0.0000
iter:  21 15:56:53    -8.844791c -1.31  -4.44c   +0.0000
iter:  22 16:07:24    -8.844675c -1.12  -4.44c   +0.0000
iter:  23 16:16:34    -8.845002c -3.15  -4.46c   +0.0000
iter:  24 16:20:34    -8.845008c -3.64  -4.47c   +0.0000
iter:  25 16:30:10    -8.845004c -2.62  -4.49c   +0.0000
iter:  26 16:30:52    -8.844973c -2.01  -4.25c   +0.0000
iter:  27 16:31:34    -8.845013c -3.48  -4.97c   +0.0000
iter:  28 16:32:17    -8.845015c -4.25  -4.97c   +0.0000
iter:  29 16:42:11    -8.845014c -3.57  -4.53c   +0.0000
iter:  30 16:42:54    -8.845014c -3.60  -4.66c   +0.0000
iter:  31 16:43:36    -8.845015c -4.22  -4.74c   +0.0000
iter:  32 16:52:07    -8.845015c -4.16  -4.16c   +0.0000
iter:  33 16:52:50    -8.845015c -4.90  -5.15c   +0.0000
iter:  34 16:53:33    -8.845016c -4.97  -5.06c   +0.0000
iter:  35 16:54:15    -8.845016c -4.37  -5.28c   +0.0000
iter:  36 16:54:57    -8.845016c -4.78  -5.18c   +0.0000
iter:  37 17:04:43    -8.845015c -3.63  -4.24c   +0.0000
iter:  38 17:05:25    -8.845016c -4.79  -5.26c   +0.0000
iter:  39 17:06:07    -8.845016c -5.10  -4.88c   +0.0000
iter:  40 17:06:50    -8.845016c -4.02  -5.30c   +0.0000
iter:  41 17:07:32    -8.845016c -4.73  -5.51c   +0.0000
iter:  42 17:14:11    -8.845016c -5.50  -5.06c   +0.0000
iter:  43 17:14:23    -8.845016c -4.67  -5.47c   +0.0000
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iter: 533 06:30:58    -9.085322  +0.37  -15.39c   +0.0000
iter: 534 06:32:18    -8.592456  +0.71  -15.40c   -0.0000
iter: 535 06:42:16    -8.835005  +0.02  -4.51c   +0.0000
iter: 536 06:45:30    -8.843251  -1.09  -3.55    +0.0000
iter: 537 06:48:08    -8.844327  -1.37  -5.11c   +0.0000
iter: 538 06:50:44    -8.844264c -0.90  -5.34c   +0.0000
iter: 539 06:52:40    -8.844718c -1.40  -4.63c   +0.0000
iter: 540 06:54:18    -8.844900c -2.21  -4.06c   +0.0000
iter: 541 06:56:41    -8.844948c -2.38  -4.38c   +0.0000
iter: 542 06:58:16    -8.844912c -1.78  -4.94c   +0.0000
iter: 543 07:00:32    -8.844976c -2.32  -4.12c   +0.0000
iter: 544 07:02:39    -8.845001c -3.13  -3.73    +0.0000
iter: 545 07:04:12    -8.845005c -3.02  -4.62c   +0.0000
iter: 546 07:04:20    -8.844994c -2.45  -4.16c   +0.0000
iter: 547 07:04:27    -8.845010c -3.35  -4.54c   +0.0000
iter: 548 07:04:35    -8.845012c -3.59  -4.50c   +0.0000
iter: 549 07:04:42    -8.845013c -3.54  -4.56c   +0.0000
iter: 550 07:04:50    -8.845013c -3.39  -4.52c   +0.0000
iter: 551 07:04:59    -8.845014c -3.72  -4.80c   +0.0000
iter: 552 07:05:06    -8.845015c -3.98  -4.75c   +0.0000
iter: 553 07:05:14    -8.845015c -4.20  -4.78c   +0.0000
iter: 554 07:06:28    -8.845016c -4.47  -5.33c   +0.0000
iter: 555 07:06:35    -8.845015c -4.13  -5.02c   +0.0000
iter: 556 07:06:43    -8.845016c -4.49  -5.12c   +0.0000
iter: 557 07:06:50    -8.845016c -5.33  -5.43c   +0.0000
iter: 558 07:07:42    -8.845016c -4.63  -5.43c   +0.0000
iter: 559 07:07:50    -8.845016c -4.82  -5.29c   +0.0000
iter: 560 07:07:57    -8.845016c -5.13  -5.46c   +0.0000
iter: 561 07:08:49    -8.845016c -4.46  -4.41c   +0.0000
iter: 562 07:08:57    -8.845016c -4.87  -5.20c   +0.0000
iter: 563 07:09:04    -8.845016c -5.02  -5.60c   +0.0000
iter: 564 07:09:57    -8.845016c -4.42  -4.81c   +0.0000
iter: 565 07:10:05    -8.845016c -5.17  -5.52c   +0.0000
iter: 566 07:10:12    -8.845016c -5.02  -5.68c   +0.0000
iter: 567 07:11:45    -8.845016c -4.68  -5.01c   +0.0000
iter: 568 07:11:53    -8.845016c -4.14  -5.33c   +0.0000
iter: 569 07:12:00    -8.845016c -5.36  -5.74c   +0.0000
iter: 570 07:12:33    -8.845016c -6.46  -5.91c   +0.0000
iter: 571 07:12:41    -8.845016c -4.92  -5.51c   +0.0000
iter: 572 07:13:18    -8.845016c -4.52  -6.05c   +0.0000
iter: 573 07:13:25    -8.845016c -5.28  -5.61c   +0.0000
iter: 574 07:13:33    -8.845016c -5.31  -5.33c   +0.0000
iter: 575 07:13:40    -8.845016c -4.84  -5.48c   +0.0000
iter: 576 07:15:47    -8.845016c -4.97  -3.94    +0.0000
iter: 577 07:15:54    -8.845016c -5.54  -5.57c   +0.0000
iter: 578 07:16:53    -8.845016c -5.17  -5.03c   +0.0000
iter: 579 07:17:49    -8.845016c -5.32  -3.44    +0.0000
iter: 580 07:18:52    -8.845016c -4.49  -3.65    +0.0000
iter: 581 07:21:21    -8.845015c -4.00  -4.22c   +0.0000
iter: 582 07:22:17    -8.845016c -4.60  -4.59c   +0.0000
iter: 583 07:24:23    -8.845016c -4.69  -4.47c   +0.0000
iter: 584 07:25:34    -8.845016c -4.69  -5.23c   +0.0000
iter: 585 07:27:48    -8.845015c -3.71  -3.44    +0.0000
iter: 586 07:30:06    -8.845016c -5.30  -3.54    +0.0000
iter: 587 07:30:58    -8.845016c -4.33  -5.34c   +0.0000
iter: 588 07:32:24    -8.845016c -5.82  -3.95    +0.0000
iter: 589 07:34:34    -8.845014c -3.78  -4.53c   +0.0000
iter: 590 07:36:45    -8.845016c -5.08  -4.07c   +0.0000
iter: 591 07:37:48    -8.845016c -5.09  -4.71c   +0.0000
iter: 592 07:39:51    -8.845015c -3.85  -4.02c   +0.0000
iter: 593 07:42:00    -8.845016c -5.08  -3.95    +0.0000
iter: 594 07:42:08    -8.845016c -4.82  -5.44c   +0.0000
iter: 595 07:42:15    -8.845016c -5.81  -5.82c   +0.0000
iter: 596 07:42:23    -8.845016c -6.22  -5.77c   +0.0000
iter: 597 07:42:30    -8.845016c -5.50  -5.80c   +0.0000
iter: 598 07:42:37    -8.845016c -5.40  -5.57c   +0.0000
iter: 599 07:43:44    -8.845016c -5.70  -4.02c   +0.0000
iter: 600 07:43:52    -8.845016c -4.99  -5.57c   +0.0000
iter: 601 07:44:47    -8.845016c -5.91  -5.16c   +0.0000
iter: 602 07:44:55    -8.845016c -6.04  -5.75c   +0.0000
iter: 603 07:45:02    -8.845016c -5.65  -5.70c   +0.0000
iter: 604 07:45:10    -8.845016c -5.84  -6.07c   +0.0000
iter: 605 07:45:17    -8.845016c -6.17  -6.25c   +0.0000
iter: 606 07:45:24    -8.845016c -6.06  -5.68c   +0.0000
iter: 607 07:46:25    -8.845016c -5.56  -5.09c   +0.0000
iter: 608 07:46:32    -8.845016c -5.98  -6.09c   +0.0000
iter: 609 07:46:40    -8.845016c -5.73  -5.72c   +0.0000
iter: 610 07:46:47    -8.845016c -5.60  -5.81c   +0.0000
iter: 611 07:47:39    -8.845016c -5.09  -4.74c   +0.0000
iter: 612 07:48:20    -8.845016c -5.58  -5.87c   +0.0000
iter: 613 07:48:27    -8.845016c -6.06  -6.06c   +0.0000
iter: 614 07:48:35    -8.845016c -5.02  -5.42c   +0.0000
iter: 615 07:49:57    -8.845015c -3.85  -4.95c   +0.0000
iter: 616 07:51:07    -8.845016c -5.06  -5.00c   +0.0000
iter: 617 07:52:29    -8.845016c -4.86  -4.68c   +0.0000
iter: 618 07:52:37    -8.845016c -6.02  -5.70c   +0.0000
iter: 619 07:52:44    -8.845016c -6.46  -5.54c   +0.0000
iter: 620 07:56:02    -8.845016c -4.77  -5.05c   +0.0000
iter: 621 07:57:16    -8.845016c -5.68  -4.58c   +0.0000
iter: 622 08:00:45    -8.836281  -0.06  -5.23c   +0.0000
iter: 623 08:07:37    -8.924008  -0.10  -1.90    +0.0000
iter: 624 08:09:49   -11.236348  +0.93  -14.72c   +0.0000
iter: 625 08:11:55    -6.256837  +1.02  -15.38c   -0.0000
iter: 626 08:15:22    -8.796699  -0.31  -15.26c   -0.0000
iter: 627 08:16:47    -8.310886  -0.05  -15.14c   -0.0000
iter: 628 08:27:08    -8.567037  +0.41  -2.12    +0.0000
iter: 629 08:29:02    -7.833020  +0.23  -14.80c   -0.0000
iter: 630 08:35:34    -8.811486  +0.03  -15.25c   +0.0000
iter: 631 08:49:11    -8.814409  -0.99  -1.78    -0.0000
iter: 632 08:52:21    -8.849043  -0.42  -2.12    -0.0000
iter: 633 08:55:36    -7.271641  +0.25  -14.37c   -0.0000
iter: 634 08:57:46   -10.309781  +0.69  -15.28c   +0.0000
iter: 635 08:59:07    -8.419315  +0.36  -15.19c   +0.0000
iter: 636 09:01:11    -8.427806  +0.41  -15.65c   +0.0000
iter: 637 09:02:34    -8.828397  +1.13  -15.23c   +0.0000
iter: 638 09:05:54    -8.118664  +1.37  -15.41c   +0.0000
iter: 639 09:07:49    -8.439161  +1.92  -15.08c   +0.0000
iter: 640 09:09:47    -7.424765  +2.50  -15.44c   +0.0000
iter: 641 09:11:04    -6.581701  +2.60  -15.38c   +0.0000
iter: 642 09:20:08    -8.663137  +0.43  -1.83    +0.0000
iter: 643 09:23:38    -8.572613  +1.73  -14.84c   -0.0000
iter: 644 09:33:26    -8.851969  -1.00  -4.48c   +0.0000
iter: 645 09:36:41    -8.862883  +0.22  -4.06c   +0.0000
iter: 646 09:39:40    -8.849524  +0.81  -4.75c   +0.0000
iter: 647 09:42:11    -8.870163  +0.48  -4.29c   +0.0000
iter: 648 09:43:49    -8.902807  +0.69  -1.80    +0.0000
iter: 649 09:45:36    -4.870106  +2.96  -14.83c   -0.0000
iter: 650 09:47:15    -7.793587  +1.09  -14.86c   +0.0000
iter: 651 09:48:36    -2.571127  +3.13  -15.34c   -0.0000
iter: 652 09:50:18    -8.277329  +0.66  -14.79c   -0.0000
iter: 653 09:51:42    -1.694845  +3.19  -15.38c   -0.0000
iter: 654 09:58:33    -6.732478  +3.16  -15.27c   -0.0000
iter: 655 10:08:42   -15.737343  +1.39  -4.82c   -0.0000
iter: 656 10:11:37   -15.988428  +1.63  -5.47c   -0.0000
iter: 657 10:14:21   -16.453132  +0.58  -5.17c   -0.0000
iter: 658 10:16:49   -16.529443  -0.06  -4.58c   +0.0000
iter: 659 10:18:50   -16.546357  -0.07  -5.63c   +0.0000
iter: 660 10:20:51   -16.557022  +0.31  -5.75c   +0.0000
iter: 661 10:22:50   -16.494525  +1.20  -4.53c   +0.0000
iter: 662 10:24:44   -16.568889  -1.85  -5.43c   -0.0000
iter: 663 10:26:09   -16.569057  -2.61  -5.20c   -0.0000
iter: 664 10:27:46   -16.569157c -2.73  -4.79c   -0.0000
iter: 665 10:29:06   -16.569198c -3.37  -5.73c   -0.0000
iter: 666 10:30:30   -16.569201c -2.53  -5.01c   -0.0000
iter: 667 10:31:36   -16.569182c -2.14  -5.80c   -0.0000
iter: 668 10:32:50   -16.569217c -4.11  -4.48c   +0.0000
iter: 669 10:33:36   -16.569217c -5.26  -5.84c   +0.0000
iter: 670 10:34:23   -16.569217c -4.50  -5.74c   +0.0000
iter: 671 10:35:17   -16.569217c -4.81  -4.46c   +0.0000
iter: 672 10:35:24   -16.569217c -4.71  -5.90c   +0.0000
iter: 673 10:35:31   -16.569218c -5.93  -6.44c   +0.0000
iter: 674 10:35:38   -16.569218c -6.88  -6.66c   +0.0000
iter: 675 10:35:46   -16.569218c -6.08  -6.40c   +0.0000
iter: 676 10:35:53   -16.569218c -6.38  -6.49c   +0.0000
iter: 677 10:36:00   -16.569218c -5.40  -6.29c   +0.0000
iter: 678 10:36:07   -16.569218c -7.03  -6.89c   +0.0000
iter: 679 10:36:15   -16.569218c -7.69c -6.98c   +0.0000

Occupied states converged after 516 KS and 631 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  10:36:15   -3.057940     5.2e+00
iter:   2  10:36:16   -3.080808     1.4e+01
iter:   3  10:36:17   -3.091475     9.1e+00
iter:   4  10:36:17   -3.172989     9.3e+00
iter:   5  10:36:18   -3.186072     1.4e+01
iter:   6  10:36:19   -3.175612     2.0e+01
iter:   7  10:36:20   -3.214795     7.7e+00
iter:   8  10:36:20   -3.235754     6.8e+00
iter:   9  10:36:21   -3.256162     7.7e+00
iter:  10  10:36:22   -3.284259     2.9e+00
iter:  11  10:36:22   -3.316271     2.1e+01
iter:  12  10:36:23   -3.349931     1.7e+01
iter:  13  10:36:24   -3.393578     5.7e+00
iter:  14  10:36:25   -3.426760     9.2e+00
iter:  15  10:36:25   -3.467995     1.3e+00
iter:  16  10:36:26   -3.501645     4.5e+00
iter:  17  10:36:27   -3.532888     8.5e+00
iter:  18  10:36:27   -3.564215     1.0e+00
iter:  19  10:36:28   -3.587907     3.1e+00
iter:  20  10:36:29   -3.609650     3.0e+00
iter:  21  10:36:30   -3.599405     2.8e+00
iter:  22  10:36:30   -3.563378     3.8e+01
iter:  23  10:36:31   -3.561803     6.6e+00
iter:  24  10:36:32   -3.569848     5.9e+00
iter:  25  10:36:32   -3.577534     8.9e-01
iter:  26  10:36:33   -3.574467     9.2e-01
iter:  27  10:36:34   -3.570773     7.0e-01
iter:  28  10:36:35   -3.574110     6.0e-01
iter:  29  10:36:35   -3.574039     4.6e+00
iter:  30  10:36:36   -3.578336     1.8e-01
iter:  31  10:36:37   -3.579289     4.7e-02
iter:  32  10:36:37   -3.580211     5.0e-02
iter:  33  10:36:38   -3.582157     7.2e-01
iter:  34  10:36:39   -3.577561     2.1e+01
iter:  35  10:36:39   -3.583502     9.9e-01
iter:  36  10:36:40   -3.583976     5.8e-02
iter:  37  10:36:41   -3.584834     1.2e-02
iter:  38  10:36:42   -3.586887     9.3e-02
iter:  39  10:36:42   -3.587158     1.5e+00
iter:  40  10:36:43   -3.587401     6.5e-02
iter:  41  10:36:44   -3.587345     8.0e-03
iter:  42  10:36:44   -3.587106     1.2e-01
iter:  43  10:36:45   -3.586875     1.4e-01
iter:  44  10:36:46   -3.586628     3.2e-01
iter:  45  10:36:47   -3.587912     4.1e-02
iter:  46  10:36:47   -3.588600     3.2e-02
iter:  47  10:36:48   -3.588995     3.2e-02
iter:  48  10:36:49   -3.588958     3.6e-01
iter:  49  10:36:49   -3.588770     1.1e-01
iter:  50  10:36:50   -3.588507     1.3e-02
iter:  51  10:36:51   -3.587990     6.3e-03
iter:  52  10:36:52   -3.587838     7.5e-03
iter:  53  10:36:52   -3.587904     1.8e-02
iter:  54  10:36:53   -3.587801     4.1e-01
iter:  55  10:36:54   -3.588017     1.2e-02
iter:  56  10:36:54   -3.588097     1.4e-02
iter:  57  10:36:55   -3.588204     6.7e-02
iter:  58  10:36:56   -3.588179     6.4e-02
iter:  59  10:36:57   -3.587960     8.9e-02
iter:  60  10:36:57   -3.588024     5.4e-03
iter:  61  10:36:58   -3.588019     3.0e-03
iter:  62  10:36:59   -3.587863     5.5e-03
iter:  63  10:36:59   -3.587695     3.1e-02
iter:  64  10:37:00   -3.587272     2.5e-01
iter:  65  10:37:01   -3.587410     2.3e-03
iter:  66  10:37:02   -3.587450     1.3e-02
iter:  67  10:37:02   -3.587453     2.2e-02
iter:  68  10:37:03   -3.587514     4.9e-02
iter:  69  10:37:04   -3.587520     2.2e-03
iter:  70  10:37:04   -3.587545     6.1e-04
iter:  71  10:37:05   -3.587598     2.3e-03
iter:  72  10:37:06   -3.587612     1.5e-02
iter:  73  10:37:07   -3.587604     2.5e-02
iter:  74  10:37:07   -3.587596     6.2e-04
iter:  75  10:37:08   -3.587562     4.5e-03
iter:  76  10:37:09   -3.587532     4.4e-03
iter:  77  10:37:09   -3.587485     6.0e-03
iter:  78  10:37:10   -3.587501     9.0e-04
iter:  79  10:37:11   -3.587509     3.2e-04

Unoccupied orbitals converged after 79 iterations

Converged after 679 iterations.

Dipole moment: (0.000000, 0.000000, -0.552551) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000,  0.000008)
   1 C  ( 0.000000,  0.000000, -0.000004)
   2 H  ( 0.000000,  0.000000, -0.000001)
   3 H  ( 0.000000,  0.000000, -0.000000)

Energy contributions relative to reference atoms: (reference = -3093.460741)

Kinetic:         +9.694949
Potential:      -13.116610
External:        +0.000000
XC:             -18.942345
Entropy (-ST):   +0.000000
Local:           +0.312187
SIC:             +5.482601
--------------------------
Free energy:    -16.569218
Extrapolated:   -16.569218

Spin contamination: 0.000039 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -34.58084    1.00000    -34.58081    1.00000
    1    -22.86096    1.00000    -22.86098    1.00000
    2    -18.97220    1.00000    -18.97221    1.00000
    3    -17.87180    1.00000    -17.87178    1.00000
    4    -16.02907    1.00000    -16.02903    1.00000
    5    -13.23176    1.00000    -13.23177    1.00000
    6     -2.73185    0.00000     -2.73185    0.00000
    7     -0.40913    0.00000     -0.40915    0.00000
    8      0.26584    0.00000      0.26568    0.00000
    9      0.32636    0.00000      0.32652    0.00000
   10      0.41047    0.00000      0.41037    0.00000
   11      0.53861    0.00000      0.53845    0.00000
   12      0.69090    0.00000      0.69118    0.00000
   13      0.78979    0.00000      0.78966    0.00000
   14      0.84063    0.00000      0.84056    0.00000
   15      0.86215    0.00000      0.86248    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    -22.79304    1.00000    3    -22.79295    1.00000
    0    -22.79293    1.00000    2    -22.79282    1.00000
    1    -19.80286    1.00000    1    -19.80288    1.00000
    3    -19.80285    1.00000    5    -19.80287    1.00000
    5    -19.17749    1.00000    0    -19.17754    1.00000
    4    -19.17747    1.00000    4    -19.17752    1.00000
   10     -0.88232    0.00000    6     -2.70519    0.00000
    6     -0.45760    0.00000    7     -0.13922    0.00000
    9     -0.33699    0.00000   11      0.41600    0.00000
    8      0.33015    0.00000   10      0.45129    0.00000
   11      0.39538    0.00000    8      0.50631    0.00000
   15      0.41304    0.00000    9      0.54810    0.00000
    7      0.44705    0.00000   13      0.57729    0.00000
   13      0.45279    0.00000   15      0.58556    0.00000
   12      0.59019    0.00000   12      0.67158    0.00000
   14      0.63209    0.00000   14      0.67217    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.481202 -11.151389  -0.670188    1.000  1.000
band:   1    9.589074  -9.724697  -0.135623    1.000  1.000
band:   2   10.481237 -11.151420  -0.670182    1.000  1.000
band:   3    9.589071  -9.724694  -0.135623    1.000  1.000
band:   4   11.930638 -12.495480  -0.564842    1.000  1.000
band:   5   11.930643 -12.495485  -0.564842    1.000  1.000
---------------------------------------------------------
Total       64.001865 -66.743166  -2.741300


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.930653 -12.495490  -0.564836    1.000  1.000
band:   1    9.589084  -9.724706  -0.135623    1.000  1.000
band:   2   10.481158 -11.151352  -0.670194    1.000  1.000
band:   3   10.481195 -11.151383  -0.670188    1.000  1.000
band:   4   11.930652 -12.495488  -0.564837    1.000  1.000
band:   5    9.589080  -9.724704  -0.135623    1.000  1.000
---------------------------------------------------------
Total       64.001823 -66.743123  -2.741300


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.378     0.378   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.899     0.004   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:                                0.152     0.152   0.0% |
 Hartree integrate/restrict:                 0.189     0.189   0.0% |
 Poisson:                                    0.750     0.051   0.0% |
  Communicate from 1D:                       0.133     0.133   0.0% |
  Communicate from 2D:                       0.104     0.104   0.0% |
  Communicate to 1D:                         0.074     0.074   0.0% |
  Communicate to 2D:                         0.201     0.201   0.0% |
  FFT 1D:                                    0.068     0.068   0.0% |
  FFT 2D:                                    0.119     0.119   0.0% |
 XC 3D grid:                                 2.794     2.794   0.0% |
 vbar:                                       0.009     0.009   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               97586.247    17.810   0.0% |
 Apply hamiltonian:                          0.101     0.101   0.0% |
 Direct Minimisation step:               97547.852   195.560   0.2% |
  Get Search Direction:                   1045.666  1045.666   1.1% |
  Gradient unoccupied orbitals:             14.621     6.104   0.0% |
   Apply hamiltonian:                        5.132     5.132   0.0% |
   Orthonormalize:                           3.385     0.018   0.0% |
    calc_s_matrix:                           0.653     0.653   0.0% |
    inverse-cholesky:                        0.196     0.196   0.0% |
    projections:                             0.010     0.010   0.0% |
    rotate_psi_s:                            2.507     2.507   0.0% |
  Inner loop:                            96254.960  1023.918   1.0% |
   Density:                                 10.574     0.001   0.0% |
    Atomic density matrices:                 1.391     1.391   0.0% |
    Mix:                                     7.884     7.884   0.0% |
    Multipole moments:                       0.232     0.232   0.0% |
    Pseudo density:                          1.066     1.065   0.0% |
     Symmetrize density:                     0.001     0.001   0.0% |
   Energy and gradients:                 71743.515   320.591   0.3% |
    KS e/g grid calculations:             3538.543   134.197   0.1% |
     Apply hamiltonian:                   3404.346  3404.346   3.5% ||
    SIC e/g grid calculations:           67562.399   345.832   0.4% |
     Get Pseudo Potential:               54123.629 54123.629  55.4% |---------------------|
     PAW:                                13092.938 13092.938  13.4% |----|
    Unitary gradients:                     321.982   321.982   0.3% |
   Hamiltonian:                            147.635     0.194   0.0% |
    Atomic:                                  0.014     0.014   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.018     0.018   0.0% |
    Communicate:                             4.451     4.451   0.0% |
    Hartree integrate/restrict:              4.701     4.701   0.0% |
    New Kinetic Energy:                     12.679    12.679   0.0% |
    Poisson:                                22.512     1.237   0.0% |
     Communicate from 1D:                    3.857     3.857   0.0% |
     Communicate from 2D:                    3.396     3.396   0.0% |
     Communicate to 1D:                      3.426     3.426   0.0% |
     Communicate to 2D:                      4.434     4.434   0.0% |
     FFT 1D:                                 2.135     2.135   0.0% |
     FFT 2D:                                 4.026     4.026   0.0% |
    XC 3D grid:                            102.584   102.584   0.1% |
    vbar:                                    0.483     0.483   0.0% |
   Unitary matrix:                           6.198     6.198   0.0% |
   Update Kohn-Sham energy:              23323.115     0.532   0.0% |
    Density:                              1295.825     0.294   0.0% |
     Atomic density matrices:               95.395    95.395   0.1% |
     Mix:                                 1001.184  1001.184   1.0% |
     Multipole moments:                     22.076    22.076   0.0% |
     Pseudo density:                       176.877   176.617   0.2% |
      Symmetrize density:                    0.260     0.260   0.0% |
    Hamiltonian:                         22026.757    34.565   0.0% |
     Atomic:                                 2.855     2.809   0.0% |
      XC Correction:                         0.046     0.046   0.0% |
     Calculate atomic Hamiltonians:          3.517     3.517   0.0% |
     Communicate:                          698.032   698.032   0.7% |
     Hartree integrate/restrict:           777.562   777.562   0.8% |
     New Kinetic Energy:                  1331.235  1331.235   1.4% ||
     Poisson:                             3558.401   192.235   0.2% |
      Communicate from 1D:                 613.166   613.166   0.6% |
      Communicate from 2D:                 526.243   526.243   0.5% |
      Communicate to 1D:                   508.152   508.152   0.5% |
      Communicate to 2D:                   682.162   682.162   0.7% |
      FFT 1D:                              369.100   369.100   0.4% |
      FFT 2D:                              667.344   667.344   0.7% |
     XC 3D grid:                         15522.000 15522.000  15.9% |-----|
     vbar:                                  98.590    98.590   0.1% |
   projections:                              0.005     0.005   0.0% |
  Orthonormalize:                           37.045     0.224   0.0% |
   calc_s_matrix:                            7.098     7.098   0.0% |
   inverse-cholesky:                         6.161     6.161   0.0% |
   projections:                              0.108     0.108   0.0% |
   rotate_psi_s:                            23.454    23.454   0.0% |
 Initial Localization:                      11.797    11.797   0.0% |
 Inner loop:                                 6.220     0.376   0.0% |
  Energy and gradients:                      4.737     0.027   0.0% |
   KS e/g grid calculations:                 0.108     0.009   0.0% |
    Apply hamiltonian:                       0.099     0.099   0.0% |
   SIC e/g grid calculations:                4.582     0.037   0.0% |
    Get Pseudo Potential:                    3.470     3.470   0.0% |
    PAW:                                     1.075     1.075   0.0% |
   Unitary gradients:                        0.019     0.019   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.106     0.000   0.0% |
   Density:                                  0.067     0.000   0.0% |
    Atomic density matrices:                 0.005     0.005   0.0% |
    Mix:                                     0.051     0.051   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.011     0.011   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.039     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:                             0.032     0.032   0.0% |
    Hartree integrate/restrict:              0.044     0.044   0.0% |
    New Kinetic Energy:                      0.037     0.037   0.0% |
    Poisson:                                 0.198     0.011   0.0% |
     Communicate from 1D:                    0.035     0.035   0.0% |
     Communicate from 2D:                    0.028     0.028   0.0% |
     Communicate to 1D:                      0.030     0.030   0.0% |
     Communicate to 2D:                      0.035     0.035   0.0% |
     FFT 1D:                                 0.020     0.020   0.0% |
     FFT 2D:                                 0.038     0.038   0.0% |
    XC 3D grid:                              0.718     0.718   0.0% |
    vbar:                                    0.008     0.008   0.0% |
 Orthonormalize:                             0.161     0.000   0.0% |
  Orthonormalize:                            0.161     0.000   0.0% |
   calc_s_matrix:                            0.028     0.028   0.0% |
   inverse-cholesky:                         0.082     0.082   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.052     0.052   0.0% |
 SIC e/g grid calculations:                  2.307     0.033   0.0% |
  Get Pseudo Potential:                      1.733     1.733   0.0% |
  PAW:                                       0.541     0.541   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      86.860    86.860   0.1% |
-------------------------------------------------------------------
Total:                                             97677.386 100.0%

Memory usage: 2.11 GiB
Date: Thu Aug 24 10:37:21 2023
