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

User:   aes38@compute-22
Date:   Fri Oct  6 21:58:00 2023
Arch:   x86_64
Pid:    46768
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/sic/firstext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.3)
scipy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.0)
libxc:  5.1.6
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/formaldehyde/complex/lcao/firstext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {checkgraderror: False,
                constraints: [[], []],
                excited_state: True,
                functional: ks,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localizationseed: None,
                localizationtype: None,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: False,
                need_localization: False,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-sr1p', 'memory': 20, 'method': 'LSR1'},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: lcao}
  nbands: nao
  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

  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: LCAO
  Diagonalizer: Serial LAPACK
  Atomic Correction: dense with blas
  Data-type: complex
 

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

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: Limited-memory SR1P 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: 147.48 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 26.76 MiB
    Density: 14.68 MiB
      Arrays: 14.59 MiB
      Localized functions: 0.09 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 10.85 MiB
      Arrays: 10.84 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 1.24 MiB
      C [qnM]: 0.06 MiB
      S, T [2 x qmm]: 0.12 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 1.06 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

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

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {checkgraderror: False,
                constraints: None,
                excited_state: True,
                functional: PZ-SIC,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localizationseed: None,
                localizationtype: PM_PZ,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: False,
                need_localization: True,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-sr1p', 'memory': 20, 'method': 'LSR1'},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                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

  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: 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: Limited-memory SR1P 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: 196.19 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 26.76 MiB
    Density: 14.68 MiB
      Arrays: 14.59 MiB
      Localized functions: 0.09 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 10.85 MiB
      Arrays: 10.84 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 1.24 MiB
      C [qnM]: 0.06 MiB
      S, T [2 x qmm]: 0.12 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 1.06 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

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

... initialized

Initializing position-dependent things.

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 C                              |  
 |            |                  H                             |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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 21:58:20   -11.214385         -15.85c   -2.0000
iter:   2 21:58:29   -11.400183         -15.68c   -2.0000
iter:   3 21:58:38   -11.405257         -15.70c   -2.0000
iter:   4 21:58:47   -11.406922         -15.68c   -2.0000
iter:   5 21:58:56   -11.407181c        -15.54c   -2.0000
iter:   6 21:59:05   -11.415956         -15.61c   -2.0000
iter:   7 21:59:14   -11.407105         -15.68c   -2.0000
iter:   8 21:59:23   -11.407119         -15.72c   -2.0000
iter:   9 21:59:32   -11.407206c        -15.79c   -2.0000
iter:  10 21:59:41   -11.407819c        -15.77c   -2.0000
iter:  11 21:59:51   -11.407160c        -15.72c   -2.0000
iter:  12 22:00:00   -11.407210c        -15.74c   -2.0000
iter:  13 22:00:09   -11.407232c        -15.73c   -2.0000
iter:  14 22:00:18   -11.407292c        -15.86c   -2.0000
iter:  15 22:00:27   -11.407225c        -15.78c   -2.0000
iter:  16 22:00:36   -11.407225c        -15.69c   -2.0000
iter:  17 22:00:45   -11.833597  +1.09  -1.57    -2.0000
iter:  18 22:00:54   -11.928370  +0.72  -2.22    -2.0000
iter:  19 22:01:03   -11.877713  +0.91  -2.72    -2.0000
iter:  20 22:01:12   -11.451438  +1.52  -1.90    -2.0000
iter:  21 22:01:21   -11.972541  +0.59  -2.28    -2.0000
iter:  22 22:01:30   -11.986870  +0.46  -3.07    -2.0000
iter:  23 22:01:39   -11.861977  +1.14  -2.08    -2.0000
iter:  24 22:01:48   -12.025729  -0.51  -1.83    -2.0000
iter:  25 22:01:57   -12.026994  -0.62  -3.53    -2.0000
iter:  26 22:02:06   -11.946654  +0.85  -2.07    -2.0000
iter:  27 22:02:15   -12.031131  -1.73  -2.17    -2.0000
iter:  28 22:02:24   -12.031292  -2.01  -4.06c   -2.0000
iter:  29 22:02:34   -12.026308c -0.53  -2.85    -2.0000
iter:  30 22:02:43   -12.031721c -2.18  -3.03    -2.0000
iter:  31 22:02:52   -12.031599c -1.88  -4.48c   -2.0000
iter:  32 22:03:01   -12.030985c -1.53  -3.60    -2.0000
iter:  33 22:03:10   -12.031364c -2.17  -3.65    -2.0000
iter:  34 22:03:19   -12.030822c -1.44  -3.50    -2.0000
iter:  35 22:03:28   -12.031466c -2.54  -3.10    -2.0000
iter:  36 22:03:37   -12.031499c -3.21  -4.15c   -2.0000
iter:  37 22:03:46   -12.031173c -1.81  -3.56    -2.0000
iter:  38 22:03:55   -12.030896c -0.69  -2.75    -2.0000
iter:  39 22:04:04   -12.017421  +0.03  -2.83    -2.0000
iter:  40 22:04:13   -12.041801  -1.14  -3.43    -2.0000
iter:  41 22:04:22   -12.033716  -0.53  -3.23    -2.0000
iter:  42 22:04:31   -12.018736  -0.47  -2.86    -2.0000
iter:  43 22:04:40   -12.026013  -0.88  -3.26    -2.0000
iter:  44 22:04:49   -12.022789  -0.47  -3.72    -2.0000
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iter: 298 22:43:09   -14.370570c -1.25  -3.03    -2.0000
iter: 299 22:43:18   -14.371601c -2.46  -3.40    -2.0000
iter: 300 22:43:27   -14.371651c -2.73  -4.34c   -2.0000
iter: 301 22:43:36   -14.371343c -1.97  -3.93    -2.0000
iter: 302 22:43:45   -14.360137  -0.64  -2.84    -2.0000
iter: 303 22:43:54   -14.372085  -1.75  -2.70    -2.0000
iter: 304 22:44:03   -14.372363  -2.01  -3.51    -2.0000
iter: 305 22:44:12   -14.369667c -0.82  -3.51    -2.0000
iter: 306 22:44:21   -14.372595c -2.87  -3.67    -2.0000
iter: 307 22:44:30   -14.372602c -2.96  -5.39c   -2.0000
iter: 308 22:44:40   -14.360698  -0.29  -2.82    -2.0000
iter: 309 22:44:49   -14.372714  -1.65  -2.71    -2.0000
iter: 310 22:44:58   -14.373024  -2.56  -3.81    -2.0000
iter: 311 22:45:07   -14.372643c -1.65  -3.86    -2.0000
iter: 312 22:45:16   -14.373217c -2.83  -3.54    -2.0000
iter: 313 22:45:25   -14.373072c -2.16  -4.29c   -2.0000
iter: 314 22:45:34   -14.332979  +0.27  -2.58    -2.0000
iter: 315 22:45:43   -14.373705  -2.22  -2.66    -2.0000
iter: 316 22:45:52   -14.373726  -2.30  -5.08c   -2.0000
iter: 317 22:46:01   -14.372961c -1.35  -3.68    -2.0000
iter: 318 22:46:10   -14.370184c -0.55  -2.83    -2.0000
iter: 319 22:46:19   -14.374708c -2.19  -3.07    -2.0000
iter: 320 22:46:28   -14.374797c -2.51  -4.34c   -2.0000
iter: 321 22:46:37   -14.374336c -2.02  -3.83    -2.0000
iter: 322 22:46:46   -14.360181  -0.52  -2.76    -2.0000
iter: 323 22:46:55   -14.373482  -1.29  -2.80    -2.0000
iter: 324 22:47:04   -14.362856  -0.30  -3.07    -2.0000
iter: 325 22:47:13   -14.374542  -1.54  -3.34    -2.0000
iter: 326 22:47:22   -14.374827  -2.98  -3.60    -2.0000
iter: 327 22:47:32   -14.374204c -1.65  -3.91    -2.0000
iter: 328 22:47:41   -14.374155c -1.13  -3.22    -2.0000
iter: 329 22:47:50   -14.375201c -2.47  -3.59    -2.0000
iter: 330 22:47:59   -14.375071c -2.02  -4.17c   -2.0000
iter: 331 22:48:08   -14.374867c -1.51  -3.26    -2.0000
iter: 332 22:48:17   -14.375449c -2.73  -3.52    -2.0000
iter: 333 22:48:26   -14.375464c -2.90  -5.00c   -2.0000
iter: 334 22:48:35   -14.374519c -1.40  -3.46    -2.0000
iter: 335 22:48:44   -14.372768c -0.83  -2.96    -2.0000
iter: 336 22:48:53   -14.375691c -2.44  -3.22    -2.0000
iter: 337 22:49:02   -14.375782c -3.21  -3.97    -2.0000
iter: 338 22:49:11   -14.375787c -3.31  -5.18c   -2.0000
iter: 339 22:49:20   -14.375709c -2.60  -4.30c   -2.0000
iter: 340 22:49:29   -14.371126c -0.96  -3.12    -2.0000
iter: 341 22:49:38   -14.376206c -1.76  -2.94    -2.0000
iter: 342 22:49:47   -14.376496c -2.49  -3.53    -2.0000
iter: 343 22:49:56   -14.376260c -1.64  -3.94    -2.0000
iter: 344 22:50:05   -14.376642c -3.13  -4.23c   -2.0000
iter: 345 22:50:14   -14.376516c -2.55  -4.57c   -2.0000
iter: 346 22:50:23   -14.376740c -2.12  -3.68    -2.0000
iter: 347 22:50:32   -14.376847c -2.91  -4.25c   -2.0000
iter: 348 22:50:42   -14.376850c -2.95  -5.64c   -2.0000
iter: 349 22:50:51   -14.376231c -1.67  -3.71    -2.0000
iter: 350 22:51:00   -14.376917c -2.46  -3.45    -2.0000
iter: 351 22:51:09   -14.376991c -3.34  -4.11c   -2.0000
iter: 352 22:51:18   -14.376919c -2.44  -4.23c   -2.0000
iter: 353 22:51:27   -14.350198  +0.28  -2.57    -2.0000
iter: 354 22:51:36   -14.377097  -2.66  -2.61    -2.0000
iter: 355 22:51:45   -14.376921  -1.93  -3.99    -2.0000
iter: 356 22:51:54   -14.377142c -2.66  -3.55    -2.0000
iter: 357 22:52:03   -14.377174c -3.29  -4.30c   -2.0000
iter: 358 22:52:12   -14.376995c -2.22  -3.90    -2.0000
iter: 359 22:52:21   -14.377292c -2.52  -3.44    -2.0000
iter: 360 22:52:30   -14.377318c -2.82  -4.40c   -2.0000
iter: 361 22:52:39   -14.360886  -0.33  -2.86    -2.0000
iter: 362 22:52:48   -14.308745  +0.36  -2.65    -2.0000
iter: 363 22:52:57   -14.372049  -0.61  -2.94    -2.0000
iter: 364 22:53:06   -14.375615  -1.79  -3.35    -2.0000
iter: 365 22:53:15   -14.375465c -1.64  -4.47c   -2.0000
iter: 366 22:53:24   -14.367866  -0.37  -3.01    -2.0000
iter: 367 22:53:33   -14.376593  -1.23  -2.73    -2.0000
iter: 368 22:53:42   -14.377839  -2.12  -3.47    -2.0000
iter: 369 22:53:51   -14.377452c -1.66  -3.98    -2.0000
iter: 370 22:54:00   -14.377390c -1.02  -3.01    -2.0000
iter: 371 22:54:10   -14.378814c -1.97  -3.32    -2.0000
iter: 372 22:54:19   -14.378492c -1.48  -3.89    -2.0000
iter: 373 22:54:28   -14.376740c -0.78  -3.06    -2.0000
iter: 374 22:54:37   -14.379322c -2.49  -3.38    -2.0000
iter: 375 22:54:46   -14.379297c -2.37  -4.74c   -2.0000
iter: 376 22:54:55   -14.379249c -1.81  -3.37    -2.0000
iter: 377 22:55:04   -14.379548c -2.96  -3.72    -2.0000
iter: 378 22:55:13   -14.379529c -2.73  -4.94c   -2.0000
iter: 379 22:55:22   -14.379369c -1.83  -3.66    -2.0000
iter: 380 22:55:31   -14.379671c -3.21  -3.91    -2.0000
iter: 381 22:55:40   -14.379665c -2.70  -4.03c   -2.0000
iter: 382 22:55:49   -14.379698c -3.69  -4.43c   -2.0000
iter: 383 22:55:58   -14.379692c -3.33  -4.95c   -2.0000
iter: 384 22:56:07   -14.379544c -2.13  -4.08c   -2.0000
iter: 385 22:56:16   -14.379644c -2.24  -3.58    -2.0000
iter: 386 22:56:25   -14.379756c -3.71  -3.97    -2.0000
iter: 387 22:56:34   -14.379752c -3.48  -5.13c   -2.0000
iter: 388 22:56:43   -14.379575c -2.25  -3.93    -2.0000
iter: 389 22:56:53   -14.379730c -2.39  -3.53    -2.0000
iter: 390 22:57:02   -14.379819c -3.44  -3.96    -2.0000
iter: 391 22:57:11   -14.379824c -3.91  -5.01c   -2.0000
iter: 392 22:57:20   -14.379814c -3.41  -4.96c   -2.0000
iter: 393 22:57:29   -14.379710c -2.46  -4.11c   -2.0000
iter: 394 22:57:38   -14.379804c -2.63  -3.64    -2.0000
iter: 395 22:57:47   -14.379878c -3.80  -3.93    -2.0000
iter: 396 22:57:56   -14.379881c -4.18  -5.07c   -2.0000
iter: 397 22:58:05   -14.379865c -3.25  -4.50c   -2.0000
iter: 398 22:58:14   -14.379312c -1.96  -3.70    -2.0000
iter: 399 22:58:23   -14.379893c -3.02  -3.52    -2.0000
iter: 400 22:58:32   -14.379692c -1.97  -3.74    -2.0000
iter: 401 22:58:41   -14.379911c -3.50  -4.00    -2.0000
iter: 402 22:58:50   -14.379918c -4.65  -4.52c   -2.0000
iter: 403 22:58:59   -14.379915c -3.84  -4.96c   -2.0000
iter: 404 22:59:08   -14.379879c -2.71  -4.04c   -2.0000
iter: 405 22:59:17   -14.379924c -4.32  -4.21c   -2.0000
iter: 406 22:59:26   -14.379924c -4.92  -5.44c   -2.0000
iter: 407 22:59:35   -14.379923c -4.31  -5.37c   -2.0000
iter: 408 22:59:44   -14.378004c -1.06  -3.24    -2.0000
iter: 409 22:59:54   -14.379928c -4.45  -3.25    -2.0000
iter: 410 23:00:03   -14.379929c -5.20  -5.11c   -2.0000
iter: 411 23:00:12   -14.379928c -4.73  -5.59c   -2.0000
iter: 412 23:00:21   -14.379923c -4.00  -4.85c   -2.0000
iter: 413 23:00:30   -14.379786c -2.45  -3.77    -2.0000
iter: 414 23:00:39   -14.379933c -4.48  -3.87    -2.0000
iter: 415 23:00:48   -14.379934c -4.94  -5.42c   -2.0000
iter: 416 23:00:57   -14.379926c -3.41  -4.60c   -2.0000
iter: 417 23:01:06   -14.379934c -4.39  -4.37c   -2.0000
iter: 418 23:01:15   -14.379935c -5.18  -5.34c   -2.0000
iter: 419 23:01:24   -14.379935c -4.53  -4.92c   -2.0000
iter: 420 23:01:33   -14.379935c -5.57  -5.22c   -2.0000
iter: 421 23:01:42   -14.379935c -5.76  -6.37c   -2.0000
iter: 422 23:01:51   -14.379935c -4.51  -5.40c   -2.0000
iter: 423 23:02:00   -14.379922c -3.23  -4.40c   -2.0000
iter: 424 23:02:09   -14.379936c -5.69  -4.49c   -2.0000
iter: 425 23:02:18   -14.379936c -6.05c -6.13c   -2.0000

Occupied states converged after 850 e/g evaluations

Converged after 425 iterations.

Dipole moment: (0.000872, -0.001668, -0.203790) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000007)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.787729)
   1 C  ( 0.000000,  0.000000, -0.226203)
   2 H  ( 0.000000,  0.000000, -0.027505)
   3 H  ( 0.000000,  0.000000, -0.026989)

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

Kinetic:        +18.559085
Potential:      -17.744458
External:        +0.000000
XC:             -19.081332
Entropy (-ST):   +0.000000
Local:           +0.091845
SIC:             +3.794925
--------------------------
Free energy:    -14.379936
Extrapolated:   -14.379936

Spin contamination: 0.014213 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -34.31332    1.00000    -36.54425    1.00000
    1    -21.56197    1.00000    -22.65674    1.00000
    2    -18.29453    1.00000    -20.41295    1.00000
    3    -17.28184    1.00000    -19.25816    1.00000
    4    -15.89198    1.00000    -18.37705    1.00000
    5     -6.38106    0.00000    -14.62159    1.00000
    6     -1.43759    0.00000     -8.20499    1.00000
    7     -0.01771    0.00000     -0.39007    0.00000
    8      0.70220    0.00000      0.44123    0.00000
    9      0.94616    0.00000      0.66822    0.00000
   10      1.97295    0.00000      1.25751    0.00000
   11      2.85942    0.00000      2.63351    0.00000
   12      2.99523    0.00000      2.66317    0.00000
   13      3.49126    0.00000      3.10948    0.00000
   14      4.08978    0.00000      3.63858    0.00000
   15      4.53479    0.00000      3.99682    0.00000
   16      4.73604    0.00000      4.41492    0.00000
   17      5.78254    0.00000      5.39236    0.00000
   18      6.31538    0.00000      5.76123    0.00000
   19      6.51809    0.00000      6.16983    0.00000
   20      8.91755    0.00000      8.39156    0.00000
   21      9.06178    0.00000      8.49696    0.00000
   22      9.41086    0.00000      9.19433    0.00000
   23     10.93909    0.00000     10.17776    0.00000
   24     11.81673    0.00000     11.49014    0.00000
   25     12.00591    0.00000     11.52986    0.00000
   26     12.52985    0.00000     12.11170    0.00000
   27     12.68940    0.00000     12.22844    0.00000
   28     13.07290    0.00000     12.53294    0.00000
   29     13.81741    0.00000     13.24936    0.00000
   30     14.85426    0.00000     14.15727    0.00000
   31     17.73248    0.00000     17.00627    0.00000
   32     18.29818    0.00000     17.36386    0.00000
   33     21.22079    0.00000     20.73559    0.00000
   34     22.44246    0.00000     21.81053    0.00000
   35     25.72625    0.00000     25.05454    0.00000
   36     25.77408    0.00000     25.06149    0.00000
   37     26.19788    0.00000     25.25315    0.00000
   38     27.76249    0.00000     26.80751    0.00000
   39     30.03345    0.00000     29.56397    0.00000
   40     32.95085    0.00000     32.20049    0.00000
   41     33.91553    0.00000     33.03597    0.00000
   42     34.21007    0.00000     33.35920    0.00000
   43     36.06069    0.00000     35.24866    0.00000
   44     39.78342    0.00000     38.42076    0.00000
   45     41.35705    0.00000     40.52579    0.00000
   46     42.95168    0.00000     42.36541    0.00000
   47     43.73001    0.00000     42.94936    0.00000
   48     44.09507    0.00000     43.21756    0.00000
   49     46.85119    0.00000     45.75262    0.00000
   50     50.19377    0.00000     49.16526    0.00000
   51     51.95684    0.00000     51.04990    0.00000
   52     54.61800    0.00000     54.00076    0.00000
   53     56.87452    0.00000     56.27542    0.00000
   54     60.00981    0.00000     59.42020    0.00000
   55     67.56691    0.00000     66.89588    0.00000
   56     70.98575    0.00000     70.27625    0.00000
   57     86.69014    0.00000     84.30767    0.00000
   58     87.05804    0.00000     84.37319    0.00000
   59     87.60812    0.00000     86.76103    0.00000
   60     90.74976    0.00000     89.00734    0.00000
   61     94.24015    0.00000     93.16234    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    -24.94680    1.00000    3    -29.21434    1.00000
    2    -22.03059    1.00000    0    -21.42637    1.00000
    4    -22.02801    1.00000    6    -21.14724    1.00000
    3    -19.17255    1.00000    1    -20.97439    1.00000
    0    -19.16571    1.00000    2    -18.07856    1.00000
    5     -6.37984    0.00000    5    -17.90322    1.00000
    6     -1.43645    0.00000    4    -11.33163    1.00000
    7     -0.01601    0.00000    7     -0.38694    0.00000
    8      0.70243    0.00000    8      0.44218    0.00000
    9      0.94635    0.00000    9      0.66812    0.00000
   10      1.97331    0.00000   10      1.25795    0.00000
   11      2.85939    0.00000   11      2.64923    0.00000
   12      2.99545    0.00000   12      2.66466    0.00000
   13      3.49390    0.00000   13      3.10025    0.00000
   14      4.08786    0.00000   14      3.63632    0.00000
   15      4.53480    0.00000   15      3.99949    0.00000
   16      4.73602    0.00000   16      4.41537    0.00000
   17      5.78340    0.00000   17      5.39452    0.00000
   18      6.31554    0.00000   18      5.76260    0.00000
   19      6.51801    0.00000   19      6.16920    0.00000
   20      8.91792    0.00000   20      8.39198    0.00000
   21      9.06200    0.00000   21      8.49984    0.00000
   22      9.41086    0.00000   22      9.19689    0.00000
   23     10.94056    0.00000   23     10.17845    0.00000
   24     11.81604    0.00000   24     11.49122    0.00000
   25     12.00569    0.00000   25     11.52919    0.00000
   26     12.53015    0.00000   26     12.11217    0.00000
   27     12.69093    0.00000   27     12.23947    0.00000
   28     13.07284    0.00000   28     12.53337    0.00000
   29     13.81734    0.00000   29     13.25019    0.00000
   30     14.85254    0.00000   30     14.14602    0.00000
   31     17.73240    0.00000   31     17.00577    0.00000
   32     18.29822    0.00000   32     17.36146    0.00000
   33     21.22105    0.00000   33     20.73876    0.00000
   34     22.44165    0.00000   34     21.81394    0.00000
   36     25.72652    0.00000   35     25.05739    0.00000
   35     25.77495    0.00000   36     25.06248    0.00000
   37     26.19785    0.00000   37     25.25477    0.00000
   38     27.76273    0.00000   38     26.80172    0.00000
   39     30.03400    0.00000   39     29.56557    0.00000
   40     32.94940    0.00000   40     32.19808    0.00000
   41     33.91516    0.00000   41     33.03532    0.00000
   42     34.21117    0.00000   42     33.36376    0.00000
   43     36.05944    0.00000   43     35.24772    0.00000
   44     39.78456    0.00000   44     38.43987    0.00000
   45     41.35451    0.00000   45     40.52503    0.00000
   46     42.95202    0.00000   46     42.39047    0.00000
   47     43.72876    0.00000   47     42.92687    0.00000
   48     44.09763    0.00000   48     43.19794    0.00000
   49     46.84652    0.00000   49     45.74567    0.00000
   50     50.19349    0.00000   50     49.15932    0.00000
   51     51.95681    0.00000   51     51.04753    0.00000
   52     54.61780    0.00000   52     53.99777    0.00000
   53     56.87579    0.00000   53     56.28303    0.00000
   54     60.00916    0.00000   54     59.41622    0.00000
   55     67.56713    0.00000   55     66.89479    0.00000
   56     70.98415    0.00000   56     70.26654    0.00000
   57     86.69009    0.00000   57     84.30717    0.00000
   58     87.05974    0.00000   58     84.37286    0.00000
   59     87.60783    0.00000   59     86.76073    0.00000
   60     90.74922    0.00000   60     89.00426    0.00000
   61     94.23789    0.00000   61     93.16048    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    8.845169  -9.123322  -0.278153    1.000  1.000
band:   1   11.655384 -12.086061  -0.430676    1.000  1.000
band:   2    9.787402 -10.171444  -0.384042    1.000  1.000
band:   3    8.846478  -9.124093  -0.277615    1.000  1.000
band:   4    9.786877 -10.170966  -0.384089    1.000  1.000
---------------------------------------------------------
Total       48.921310 -50.675886  -1.754576


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.466904 -11.787031  -0.320127    1.000  1.000
band:   1   11.347476 -11.690465  -0.342989    1.000  1.000
band:   2    8.675272  -8.846756  -0.171484    1.000  1.000
band:   3   11.622899 -11.864459  -0.241561    1.000  1.000
band:   4    6.818909  -7.305717  -0.486808    1.000  1.000
band:   5    8.630155  -8.806811  -0.176655    1.000  1.000
band:   6   11.104036 -11.404762  -0.300726    1.000  1.000
---------------------------------------------------------
Total       69.665651 -71.706000  -2.040349


Fermi level: inf

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

Timing:                                    incl.     excl.
-----------------------------------------------------------------
Basic WFS set positions:                   0.000     0.000   0.0% |
 Redistribute:                             0.000     0.000   0.0% |
Basis functions set positions:             0.018     0.018   0.0% |
LCAO WFS Initialize:                       0.772     0.037   0.0% |
 Hamiltonian:                              0.735     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:                             0.050     0.050   0.0% |
  Hartree integrate/restrict:              0.029     0.029   0.0% |
  Poisson:                                 0.163     0.008   0.0% |
   Communicate from 1D:                    0.032     0.032   0.0% |
   Communicate from 2D:                    0.030     0.030   0.0% |
   Communicate to 1D:                      0.028     0.028   0.0% |
   Communicate to 2D:                      0.034     0.034   0.0% |
   FFT 1D:                                 0.011     0.011   0.0% |
   FFT 2D:                                 0.020     0.020   0.0% |
  XC 3D grid:                              0.485     0.485   0.0% |
  vbar:                                    0.006     0.006   0.0% |
P tci:                                     0.000     0.000   0.0% |
Redistribute:                              0.001     0.001   0.0% |
SCF-cycle:                              3853.817     1.163   0.0% |
 Density:                                  0.150     0.000   0.0% |
  Atomic density matrices:                 0.115     0.115   0.0% |
  Mix:                                     0.033     0.033   0.0% |
  Multipole moments:                       0.000     0.000   0.0% |
  Normalize:                               0.001     0.001   0.0% |
  Pseudo density:                          0.001     0.001   0.0% |
   Calculate density matrix:               0.000     0.000   0.0% |
   Construct density:                      0.000     0.000   0.0% |
   Symmetrize density:                     0.000     0.000   0.0% |
 Direct Minimisation step:              3846.196     0.116   0.0% |
  Broadcast gradients:                     0.066     0.066   0.0% |
  Calculate gradients:                  3079.398     0.293   0.0% |
   Construct Gradient Matrix:           2952.260     1.946   0.1% |
    Construct Density, Charge, adn DM:     1.704     1.704   0.0% |
    Get Pseudo Potential:               1536.417     8.901   0.2% |
     ODD Hartree integrate:                9.392     9.392   0.2% |
     ODD Poisson:                        520.461   167.115   4.3% |-|
      Communicate from 1D:                79.721    79.721   2.1% ||
      Communicate from 2D:                74.885    74.885   1.9% ||
      Communicate to 1D:                  81.397    81.397   2.1% ||
      Communicate to 2D:                  89.823    89.823   2.3% ||
      FFT 1D:                              9.685     9.685   0.3% |
      FFT 2D:                             17.836    17.836   0.5% |
     ODD XC 3D grid:                     997.662   997.662  25.8% |---------|
    ODD Potential Matrices:                2.471     2.471   0.1% |
    PAW:                                 716.274     0.123   0.0% |
     Hartree-PAW:                          0.310     0.037   0.0% |
      ghat-PAW:                            0.273     0.273   0.0% |
     Wait for sum:                       715.800   715.800  18.5% |------|
     xc-PAW:                               0.041     0.041   0.0% |
    Potential matrix - PAW:              693.448   693.448  18.0% |------|
   DenseAtomicCorrection:                  0.061     0.061   0.0% |
   Distribute overlap matrix:            126.120   126.120   3.3% ||
   Potential matrix:                       0.102     0.102   0.0% |
   Residual:                               0.199     0.199   0.0% |
   Sum over cells:                         0.363     0.363   0.0% |
  Density:                               126.242     0.015   0.0% |
   Atomic density matrices:               97.906    97.906   2.5% ||
   Mix:                                   27.532    27.532   0.7% |
   Multipole moments:                      0.101     0.101   0.0% |
   Normalize:                              0.255     0.255   0.0% |
   Pseudo density:                         0.432     0.281   0.0% |
    Calculate density matrix:              0.104     0.104   0.0% |
    Construct density:                     0.027     0.027   0.0% |
    Symmetrize density:                    0.020     0.020   0.0% |
  Get Search Direction:                    0.562     0.562   0.0% |
  Hamiltonian:                           637.600     1.947   0.1% |
   Atomic:                                 0.244     0.240   0.0% |
    XC Correction:                         0.004     0.004   0.0% |
   Calculate atomic Hamiltonians:          0.310     0.310   0.0% |
   Communicate:                           41.888    41.888   1.1% |
   Hartree integrate/restrict:            27.457    27.457   0.7% |
   New Kinetic Energy:                     0.230     0.109   0.0% |
    Pseudo part:                           0.121     0.121   0.0% |
   Poisson:                              140.207     5.325   0.1% |
    Communicate from 1D:                  27.763    27.763   0.7% |
    Communicate from 2D:                  25.612    25.612   0.7% |
    Communicate to 1D:                    24.849    24.849   0.6% |
    Communicate to 2D:                    31.402    31.402   0.8% |
    FFT 1D:                                8.559     8.559   0.2% |
    FFT 2D:                               16.697    16.697   0.4% |
   XC 3D grid:                           422.162   422.162  10.9% |---|
   vbar:                                   3.155     3.155   0.1% |
  Preconditioning::                        0.095     0.095   0.0% |
  Unitary rotation:                        2.117     0.264   0.0% |
   Broadcast u_nn:                         0.135     0.135   0.0% |
   Calculate projections:                  0.040     0.040   0.0% |
   Pade Approximants:                      1.678     1.678   0.0% |
 Get canonical representation:             3.624     0.004   0.0% |
  Calculate projections:                   0.000     0.000   0.0% |
  Construct Density, Charge, adn DM:       0.002     0.002   0.0% |
  DenseAtomicCorrection:                   0.000     0.000   0.0% |
  Distribute overlap matrix:               0.149     0.149   0.0% |
  Get Pseudo Potential:                    1.810     0.010   0.0% |
   ODD Hartree integrate:                  0.011     0.011   0.0% |
   ODD Poisson:                            0.607     0.196   0.0% |
    Communicate from 1D:                   0.093     0.093   0.0% |
    Communicate from 2D:                   0.089     0.089   0.0% |
    Communicate to 1D:                     0.093     0.093   0.0% |
    Communicate to 2D:                     0.105     0.105   0.0% |
    FFT 1D:                                0.011     0.011   0.0% |
    FFT 2D:                                0.020     0.020   0.0% |
   ODD XC 3D grid:                         1.182     1.182   0.0% |
  ODD Potential Matrices:                  0.003     0.003   0.0% |
  PAW:                                     0.841     0.000   0.0% |
   Hartree-PAW:                            0.000     0.000   0.0% |
    ghat-PAW:                              0.000     0.000   0.0% |
   Wait for sum:                           0.840     0.840   0.0% |
   xc-PAW:                                 0.000     0.000   0.0% |
  Potential matrix:                        0.000     0.000   0.0% |
  Potential matrix - PAW:                  0.814     0.814   0.0% |
  Sum over cells:                          0.000     0.000   0.0% |
 Hamiltonian:                              0.753     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:                             0.049     0.049   0.0% |
  Hartree integrate/restrict:              0.032     0.032   0.0% |
  New Kinetic Energy:                      0.000     0.000   0.0% |
   Pseudo part:                            0.000     0.000   0.0% |
  Poisson:                                 0.165     0.007   0.0% |
   Communicate from 1D:                    0.033     0.033   0.0% |
   Communicate from 2D:                    0.030     0.030   0.0% |
   Communicate to 1D:                      0.030     0.030   0.0% |
   Communicate to 2D:                      0.036     0.036   0.0% |
   FFT 1D:                                 0.010     0.010   0.0% |
   FFT 2D:                                 0.020     0.020   0.0% |
  XC 3D grid:                              0.501     0.501   0.0% |
  vbar:                                    0.004     0.004   0.0% |
 Initial Localization:                     1.924     1.924   0.0% |
 Orthonormalize:                           0.008     0.000   0.0% |
  Orthonormalize:                          0.008     0.008   0.0% |
ST tci:                                    0.002     0.002   0.0% |
Set symmetry:                              0.000     0.000   0.0% |
TCI: Evaluate splines:                     1.088     1.088   0.0% |
mktci:                                     0.003     0.003   0.0% |
Other:                                     7.491     7.491   0.2% |
-----------------------------------------------------------------
Total:                                            3863.192 100.0%

Memory usage: 325.27 MiB
Date: Fri Oct  6 23:02:23 2023
