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

User:   aes38@compute-22
Date:   Fri Oct  6 00:18:30 2023
Arch:   x86_64
Pid:    31433
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/mixed.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: 147.89 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: 196.25 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 00:18:56   -11.552580         -15.83c   -0.0000
iter:   2 00:19:05   -11.608493         -15.78c   -0.0000
iter:   3 00:19:14   -11.610891         -15.65c   -0.0000
iter:   4 00:19:23   -11.611159c        -15.62c   -0.0000
iter:   5 00:19:32   -11.610863c        -15.63c   -0.0000
iter:   6 00:19:41   -11.611217c        -15.81c   -0.0000
iter:   7 00:19:50   -11.611253c        -15.67c   -0.0000
iter:   8 00:19:59   -11.611163c        -15.63c   -0.0000
iter:   9 00:20:08   -11.611175c        -15.62c   -0.0000
iter:  10 00:20:17   -11.611188c        -15.89c   -0.0000
iter:  11 00:20:26   -12.115233  +0.99  -1.54    -0.0000
iter:  12 00:20:35   -12.201288  +0.15  -2.05    -0.0000
iter:  13 00:20:44   -12.014222  +1.25  -1.75    -0.0000
iter:  14 00:20:53   -12.227419  -0.16  -1.81    -0.0000
iter:  15 00:21:02   -12.232698  -1.39  -2.72    -0.0000
iter:  16 00:21:11   -12.226361  -0.47  -2.75    -0.0000
iter:  17 00:21:20   -12.234450  -2.18  -2.56    -0.0000
iter:  18 00:21:29   -12.234380  -2.01  -4.32c   -0.0000
iter:  19 00:21:38   -12.234679c -2.64  -3.26    -0.0000
iter:  20 00:21:47   -12.234643c -2.08  -3.66    -0.0000
iter:  21 00:21:56   -12.234720c -3.01  -4.12c   -0.0000
iter:  22 00:22:05   -12.234732c -3.89  -4.51c   -0.0000
iter:  23 00:22:14   -12.234703c -2.96  -4.11c   -0.0000
iter:  24 00:22:23   -12.234689c -2.19  -3.40    -0.0000
iter:  25 00:22:33   -12.234652c -1.97  -4.11c   -0.0000
iter:  26 00:22:42   -12.234602c -2.16  -3.11    -0.0000
iter:  27 00:22:51   -12.234729c -3.91  -3.42    -0.0000
iter:  28 00:23:00   -12.234727c -3.69  -4.92c   -0.0000
iter:  29 00:23:09   -12.234756c -3.22  -3.85    -0.0000
iter:  30 00:23:18   -12.234719c -3.09  -3.92    -0.0000
iter:  31 00:23:27   -12.234725c -4.20  -4.03c   -0.0000
iter:  32 00:23:36   -12.234726c -3.68  -4.18c   -0.0000
iter:  33 00:23:45   -12.234729c -4.10  -4.69c   -0.0000
iter:  34 00:23:54   -12.234723c -3.84  -4.35c   -0.0000
iter:  35 00:24:03   -12.234725c -4.32  -4.86c   -0.0000
iter:  36 00:24:12   -12.234725c -4.16  -4.41c   -0.0000
iter:  37 00:24:21   -12.234726c -4.99  -4.67c   -0.0000
iter:  38 00:24:30   -12.234726c -4.96  -5.72c   -0.0000
iter:  39 00:24:39   -12.234727c -4.71  -5.15c   -0.0000
iter:  40 00:24:48   -12.234725c -4.42  -4.70c   -0.0000
iter:  41 00:24:57   -12.234726c -5.70  -4.74c   -0.0000
iter:  42 00:25:06   -12.234725c -5.10  -5.22c   -0.0000
iter:  43 00:25:15   -12.234750c -2.20  -3.47    -0.0000
iter:  44 00:25:24   -12.234715c -2.21  -4.20c   -0.0000
iter:  45 00:25:33   -12.234726c -4.41  -3.54    -0.0000
iter:  46 00:25:42   -12.234726c -5.25  -4.94c   -0.0000
iter:  47 00:25:51   -12.234725c -4.18  -4.69c   -0.0000
iter:  48 00:26:00   -12.234726c -5.58  -4.55c   -0.0000
iter:  49 00:26:09   -12.234725c -4.73  -4.94c   -0.0000
iter:  50 00:26:18   -12.234726c -5.40  -4.93c   -0.0000
iter:  51 00:26:27   -12.234718c -3.56  -4.12c   -0.0000
iter:  52 00:26:36   -12.234726c -5.37  -4.01c   -0.0000
iter:  53 00:26:45   -12.234725c -4.35  -4.74c   -0.0000
iter:  54 00:26:55   -12.234726c -4.76  -4.87c   -0.0000
iter:  55 00:27:04   -12.234726c -5.65  -4.81c   -0.0000
iter:  56 00:27:13   -12.234726c -5.59  -6.56c   -0.0000
iter:  57 00:27:22   -12.234726c -4.86  -4.65c   -0.0000
iter:  58 00:27:31   -12.234726c -4.58  -4.76c   -0.0000
iter:  59 00:27:40   -12.234726c -4.38  -5.28c   -0.0000
iter:  60 00:27:49   -12.234724c -3.78  -4.52c   -0.0000
iter:  61 00:27:58   -12.234725c -4.62  -4.39c   -0.0000
iter:  62 00:28:07   -12.234725c -4.72  -5.94c   -0.0000
iter:  63 00:28:16   -12.234722c -3.77  -4.57c   -0.0000
iter:  64 00:28:25   -12.234729c -4.27  -4.12c   -0.0000
iter:  65 00:28:34   -12.234725c -4.17  -4.49c   -0.0000
iter:  66 00:28:43   -12.234725c -5.05  -4.48c   -0.0000
iter:  67 00:28:52   -12.234725c -4.57  -5.13c   -0.0000
iter:  68 00:29:01   -12.234728c -3.50  -3.99    -0.0000
iter:  69 00:29:10   -12.234731c -3.71  -4.79c   -0.0000
iter:  70 00:29:19   -12.234725c -4.59  -4.07c   -0.0000
iter:  71 00:29:28   -12.234725c -5.01  -5.05c   -0.0000
iter:  72 00:29:37   -12.234723c -4.38  -4.84c   -0.0000
iter:  73 00:29:46   -12.234724c -3.44  -4.07c   -0.0000
iter:  74 00:29:55   -12.234703c -2.86  -4.10c   -0.0000
iter:  75 00:30:04   -12.234725c -4.45  -3.76    -0.0000
iter:  76 00:30:13   -12.234722c -3.38  -4.15c   -0.0000
iter:  77 00:30:22   -12.234718c -2.98  -3.84    -0.0000
iter:  78 00:30:31   -12.234727c -4.34  -4.04c   -0.0000
iter:  79 00:30:40   -12.234726c -4.28  -5.06c   -0.0000
iter:  80 00:30:49   -12.234725c -4.84  -4.70c   -0.0000
iter:  81 00:30:58   -12.234725c -5.10  -4.98c   -0.0000
iter:  82 00:31:07   -12.234726c -5.79  -5.25c   -0.0000
iter:  83 00:31:16   -12.234725c -5.16  -5.29c   -0.0000
iter:  84 00:31:25   -12.234725c -5.06  -4.89c   -0.0000
iter:  85 00:31:35   -12.234725c -4.96  -5.06c   -0.0000
iter:  86 00:31:44   -12.234725c -4.56  -4.58c   -0.0000
iter:  87 00:31:53   -12.234726c -5.70  -4.92c   -0.0000
iter:  88 00:32:02   -12.234725c -4.64  -4.97c   -0.0000
iter:  89 00:32:11   -12.234725c -4.57  -4.49c   -0.0000
iter:  90 00:32:20   -12.234411c -1.89  -3.30    -0.0000
iter:  91 00:32:29   -12.234726c -5.43  -3.32    -0.0000
iter:  92 00:32:38   -12.234726c -5.32  -5.19c   -0.0000
iter:  93 00:32:47   -12.234725c -4.66  -5.29c   -0.0000
iter:  94 00:32:56   -12.234725c -5.56  -5.05c   -0.0000
iter:  95 00:33:05   -12.234725c -4.75  -4.98c   -0.0000
iter:  96 00:33:14   -12.234725c -4.57  -4.57c   -0.0000
iter:  97 00:33:23   -12.234725c -5.26  -4.98c   -0.0000
iter:  98 00:33:32   -12.234725c -4.74  -5.10c   -0.0000
iter:  99 00:33:41   -12.234725c -5.23  -5.09c   -0.0000
iter: 100 00:33:50   -12.234724c -4.26  -4.99c   -0.0000
iter: 101 00:33:59   -12.234722c -3.33  -4.21c   -0.0000
iter: 102 00:34:08   -12.234726c -4.78  -4.28c   -0.0000
iter: 103 00:34:17   -12.234725c -4.36  -4.99c   -0.0000
iter: 104 00:34:26   -12.234724c -4.60  -4.54c   -0.0000
iter: 105 00:34:35   -12.234723c -4.18  -5.17c   -0.0000
iter: 106 00:34:44   -12.234726c -4.60  -4.53c   -0.0000
iter: 107 00:34:53   -12.234726c -4.56  -6.15c   -0.0000
iter: 108 00:35:02   -12.234724c -4.27  -4.38c   -0.0000
iter: 109 00:35:11   -12.234723c -4.19  -5.56c   -0.0000
iter: 110 00:35:20   -12.234726c -4.56  -4.37c   -0.0000
iter: 111 00:35:29   -12.234726c -5.06  -5.08c   -0.0000
iter: 112 00:35:38   -12.234725c -4.82  -4.95c   -0.0000
iter: 113 00:35:47   -12.234725c -5.38  -5.07c   -0.0000
iter: 114 00:35:56   -12.234724c -4.31  -4.72c   -0.0000
iter: 115 00:36:05   -12.234724c -4.01  -4.38c   -0.0000
iter: 116 00:36:14   -12.234725c -4.74  -4.58c   -0.0000
iter: 117 00:36:24   -12.234725c -4.33  -5.14c   -0.0000
iter: 118 00:36:33   -12.234721c -3.59  -4.29c   -0.0000
iter: 119 00:36:42   -12.234724c -3.84  -4.62c   -0.0000
iter: 120 00:36:51   -12.234717c -3.19  -4.46c   -0.0000
iter: 121 00:37:00   -12.234725c -5.16  -4.15c   -0.0000
iter: 122 00:37:09   -12.234725c -4.88  -5.44c   -0.0000
iter: 123 00:37:18   -12.234724c -4.76  -4.73c   -0.0000
iter: 124 00:37:27   -12.234723c -4.34  -5.11c   -0.0000
iter: 125 00:37:36   -12.234725c -4.80  -4.54c   -0.0000
iter: 126 00:37:45   -12.234725c -4.68  -5.91c   -0.0000
iter: 127 00:37:54   -12.234724c -4.77  -4.69c   -0.0000
iter: 128 00:38:03   -12.234724c -5.16  -5.29c   -0.0000
iter: 129 00:38:12   -12.234698c -2.95  -3.95    -0.0000
iter: 130 00:38:21   -12.234726c -4.80  -4.06c   -0.0000
iter: 131 00:38:30   -12.234725c -4.57  -5.08c   -0.0000
iter: 132 00:38:39   -12.234725c -4.95  -4.83c   -0.0000
iter: 133 00:38:48   -12.234725c -4.97  -6.65c   -0.0000
iter: 134 00:38:57   -12.234725c -4.84  -5.12c   -0.0000
iter: 135 00:39:06   -12.234725c -4.41  -5.36c   -0.0000
iter: 136 00:39:15   -12.234724c -4.61  -4.83c   -0.0000
iter: 137 00:39:24   -12.234723c -3.83  -4.68c   -0.0000
iter: 138 00:39:33   -12.234724c -4.38  -4.38c   -0.0000
iter: 139 00:39:42   -12.234725c -5.21  -4.89c   -0.0000
iter: 140 00:39:51   -12.234725c -4.45  -5.66c   -0.0000
iter: 141 00:40:00   -12.234724c -4.32  -4.70c   -0.0000
iter: 142 00:40:09   -12.234724c -4.76  -5.20c   -0.0000
iter: 143 00:40:18   -12.234725c -4.64  -4.63c   -0.0000
iter: 144 00:40:27   -12.234725c -4.80  -5.67c   -0.0000
iter: 145 00:40:36   -12.234723c -3.29  -3.99    -0.0000
iter: 146 00:40:45   -12.234712c -2.97  -4.51c   -0.0000
iter: 147 00:40:54   -12.234725c -4.83  -3.88    -0.0000
iter: 148 00:41:03   -12.234725c -4.08  -4.60c   -0.0000
iter: 149 00:41:12   -12.234726c -4.42  -4.98c   -0.0000
iter: 150 00:41:21   -12.234724c -4.52  -4.61c   -0.0000
iter: 151 00:41:30   -12.234724c -4.14  -5.00c   -0.0000
iter: 152 00:41:39   -12.234726c -5.12  -4.51c   -0.0000
iter: 153 00:41:48   -12.234726c -4.98  -4.76c   -0.0000
iter: 154 00:41:57   -12.234726c -5.48  -5.14c   -0.0000
iter: 155 00:42:06   -12.234726c -4.63  -4.67c   -0.0000
iter: 156 00:42:15   -12.234725c -4.50  -4.64c   -0.0000
iter: 157 00:42:24   -12.234726c -4.98  -4.88c   -0.0000
iter: 158 00:42:33   -12.234724c -3.88  -4.18c   -0.0000
iter: 159 00:42:42   -12.234726c -5.18  -4.36c   -0.0000
iter: 160 00:42:51   -12.234726c -4.81  -5.94c   -0.0000
iter: 161 00:43:01   -12.234726c -4.95  -4.84c   -0.0000
iter: 162 00:43:10   -12.234726c -5.43  -5.28c   -0.0000
iter: 163 00:43:19   -12.234651c -2.44  -3.59    -0.0000
iter: 164 00:43:28   -12.234726c -4.96  -3.56    -0.0000
iter: 165 00:43:37   -12.234731c -3.53  -4.43c   -0.0000
iter: 166 00:43:46   -12.234725c -4.18  -4.35c   -0.0000
iter: 167 00:43:55   -12.234726c -6.23c -5.06c   -0.0000

Occupied states converged after 334 e/g evaluations

Converged after 167 iterations.

Dipole moment: (0.000004, -0.000002, -0.224863) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000007)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.399283)
   1 C  ( 0.000000,  0.000000,  0.264874)
   2 H  ( 0.000000,  0.000000, -0.050521)
   3 H  ( 0.000000,  0.000000, -0.050521)

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

Kinetic:        +18.020974
Potential:      -17.232581
External:        +0.000000
XC:             -18.893085
Entropy (-ST):   +0.000000
Local:           +0.088500
SIC:             +5.781465
--------------------------
Free energy:    -12.234726
Extrapolated:   -12.234726

Spin contamination: 0.926936 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -36.53847    1.00000    -37.41141    1.00000
    1    -22.71334    1.00000    -22.84665    1.00000
    2    -19.12780    1.00000    -20.76138    1.00000
    3    -18.11826    1.00000    -19.54746    1.00000
    4    -17.57487    1.00000    -15.34208    1.00000
    5     -7.96961    1.00000    -14.72835    1.00000
    6     -6.58720    0.00000     -1.65872    0.00000
    7     -0.33311    0.00000     -0.12406    0.00000
    8      0.50247    0.00000      0.60492    0.00000
    9      0.76585    0.00000      0.81710    0.00000
   10      1.22746    0.00000      1.93279    0.00000
   11      2.69607    0.00000      2.76225    0.00000
   12      2.72966    0.00000      2.87238    0.00000
   13      3.21851    0.00000      3.39515    0.00000
   14      3.70842    0.00000      3.97767    0.00000
   15      4.40499    0.00000      4.06761    0.00000
   16      4.47236    0.00000      4.63606    0.00000
   17      5.51616    0.00000      5.60070    0.00000
   18      5.84857    0.00000      6.14190    0.00000
   19      6.36576    0.00000      6.30436    0.00000
   20      8.43813    0.00000      8.70738    0.00000
   21      8.67947    0.00000      8.91576    0.00000
   22      9.32339    0.00000      9.25076    0.00000
   23     10.23635    0.00000     10.75532    0.00000
   24     11.60829    0.00000     11.65773    0.00000
   25     11.80838    0.00000     11.66458    0.00000
   26     12.23022    0.00000     12.34280    0.00000
   27     12.34128    0.00000     12.47089    0.00000
   28     12.53281    0.00000     12.98609    0.00000
   29     13.58257    0.00000     13.42587    0.00000
   30     14.44989    0.00000     14.47946    0.00000
   31     16.90454    0.00000     17.50155    0.00000
   32     17.49490    0.00000     18.23450    0.00000
   33     21.04242    0.00000     20.82506    0.00000
   34     22.25578    0.00000     21.97527    0.00000
   35     25.15780    0.00000     25.12322    0.00000
   36     25.63280    0.00000     25.50529    0.00000
   37     25.88592    0.00000     25.55976    0.00000
   38     27.48603    0.00000     27.02492    0.00000
   39     29.76545    0.00000     29.76832    0.00000
   40     32.74191    0.00000     32.35992    0.00000
   41     33.08784    0.00000     33.68253    0.00000
   42     33.56648    0.00000     33.82517    0.00000
   43     35.24338    0.00000     35.91477    0.00000
   44     39.73664    0.00000     38.38663    0.00000
   45     40.71604    0.00000     41.03864    0.00000
   46     42.56702    0.00000     42.63946    0.00000
   47     43.50270    0.00000     43.07553    0.00000
   48     43.53810    0.00000     43.65074    0.00000
   49     45.86510    0.00000     46.63524    0.00000
   50     49.30906    0.00000     49.93796    0.00000
   51     51.28378    0.00000     51.64394    0.00000
   52     54.50398    0.00000     54.01790    0.00000
   53     56.68459    0.00000     56.36026    0.00000
   54     59.80003    0.00000     59.51727    0.00000
   55     67.35962    0.00000     66.97478    0.00000
   56     70.83194    0.00000     70.28882    0.00000
   57     86.01196    0.00000     84.75515    0.00000
   58     86.55875    0.00000     84.78585    0.00000
   59     86.95042    0.00000     87.28656    0.00000
   60     90.55634    0.00000     89.04175    0.00000
   61     93.80333    0.00000     93.45054    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    -30.52799    1.00000    0    -30.99531    1.00000
    0    -21.39403    1.00000    4    -23.18444    1.00000
    5    -21.39359    1.00000    3    -23.18393    1.00000
    3    -19.62208    1.00000    1    -19.27267    1.00000
    4    -19.62208    1.00000    5    -19.27261    1.00000
    1     -9.48258    1.00000    2    -14.72835    1.00000
    6     -6.58468    0.00000    6     -1.65601    0.00000
    7     -0.33191    0.00000    7     -0.11898    0.00000
    8      0.50273    0.00000    8      0.60620    0.00000
    9      0.76604    0.00000    9      0.81619    0.00000
   10      1.22805    0.00000   10      1.93363    0.00000
   11      2.69651    0.00000   11      2.76415    0.00000
   12      2.72987    0.00000   12      2.88091    0.00000
   13      3.21909    0.00000   13      3.39635    0.00000
   14      3.70895    0.00000   14      3.97021    0.00000
   15      4.40452    0.00000   15      4.06937    0.00000
   16      4.47312    0.00000   16      4.63560    0.00000
   17      5.51758    0.00000   17      5.60367    0.00000
   18      5.84911    0.00000   18      6.14324    0.00000
   19      6.36586    0.00000   19      6.30443    0.00000
   20      8.43834    0.00000   20      8.71021    0.00000
   21      8.68194    0.00000   21      8.91541    0.00000
   22      9.32354    0.00000   22      9.25346    0.00000
   23     10.23703    0.00000   23     10.75845    0.00000
   24     11.60877    0.00000   24     11.65711    0.00000
   25     11.80798    0.00000   25     11.66582    0.00000
   26     12.22991    0.00000   26     12.34403    0.00000
   27     12.34642    0.00000   27     12.48109    0.00000
   28     12.53330    0.00000   28     12.98686    0.00000
   29     13.58217    0.00000   29     13.42595    0.00000
   30     14.44448    0.00000   30     14.46949    0.00000
   31     16.90375    0.00000   31     17.49819    0.00000
   32     17.49250    0.00000   32     18.23392    0.00000
   33     21.04270    0.00000   33     20.82995    0.00000
   34     22.25573    0.00000   34     21.97835    0.00000
   35     25.15875    0.00000   35     25.12536    0.00000
   36     25.63375    0.00000   36     25.50588    0.00000
   37     25.88629    0.00000   37     25.56096    0.00000
   38     27.48596    0.00000   38     27.01897    0.00000
   39     29.76600    0.00000   39     29.76990    0.00000
   40     32.74098    0.00000   40     32.35770    0.00000
   41     33.08809    0.00000   41     33.68154    0.00000
   42     33.56701    0.00000   42     33.82998    0.00000
   43     35.24309    0.00000   43     35.91338    0.00000
   44     39.73978    0.00000   44     38.40461    0.00000
   45     40.71472    0.00000   45     41.03524    0.00000
   46     42.57130    0.00000   46     42.64873    0.00000
   47     43.49871    0.00000   47     43.05269    0.00000
   48     43.53472    0.00000   48     43.64681    0.00000
   49     45.86174    0.00000   49     46.62761    0.00000
   50     49.30796    0.00000   50     49.93287    0.00000
   51     51.28304    0.00000   51     51.64237    0.00000
   52     54.50338    0.00000   52     54.01498    0.00000
   53     56.68625    0.00000   53     56.36935    0.00000
   54     59.79899    0.00000   54     59.51374    0.00000
   55     67.35941    0.00000   55     66.97442    0.00000
   56     70.82909    0.00000   56     70.27727    0.00000
   57     86.01184    0.00000   57     84.75455    0.00000
   58     86.56054    0.00000   58     84.78563    0.00000
   59     86.95011    0.00000   59     87.28612    0.00000
   60     90.55575    0.00000   60     89.03791    0.00000
   61     93.80074    0.00000   61     93.44823    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   12.648663 -13.127212  -0.478549    1.000  1.000
band:   1    7.224928  -8.196333  -0.971405    1.000  1.000
band:   2   12.522507 -12.883116  -0.360610    1.000  1.000
band:   3    8.845744  -9.140396  -0.294652    1.000  1.000
band:   4    8.845746  -9.140398  -0.294652    1.000  1.000
band:   5   12.648642 -13.127220  -0.478577    1.000  1.000
---------------------------------------------------------
Total       62.736230 -65.614675  -2.878445


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   12.594423 -12.949080  -0.354657    1.000  1.000
band:   1    9.555613  -9.672248  -0.116635    1.000  1.000
band:   2    8.650130  -9.986714  -1.336585    1.000  1.000
band:   3   12.643597 -13.132860  -0.489263    1.000  1.000
band:   4   12.643694 -13.132937  -0.489244    1.000  1.000
band:   5    9.555611  -9.672249  -0.116637    1.000  1.000
---------------------------------------------------------
Total       65.643068 -68.546088  -2.903020


Fermi level: inf

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

Timing:                                    incl.     excl.
-----------------------------------------------------------------
Basic WFS set positions:                   0.001     0.000   0.0% |
 Redistribute:                             0.000     0.000   0.0% |
Basis functions set positions:             0.025     0.025   0.0% |
LCAO WFS Initialize:                       0.806     0.043   0.0% |
 Hamiltonian:                              0.763     0.003   0.0% |
  Atomic:                                  0.000     0.000   0.0% |
   XC Correction:                          0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
  Communicate:                             0.050     0.050   0.0% |
  Hartree integrate/restrict:              0.031     0.031   0.0% |
  Poisson:                                 0.162     0.007   0.0% |
   Communicate from 1D:                    0.032     0.032   0.0% |
   Communicate from 2D:                    0.030     0.030   0.0% |
   Communicate to 1D:                      0.027     0.027   0.0% |
   Communicate to 2D:                      0.035     0.035   0.0% |
   FFT 1D:                                 0.010     0.010   0.0% |
   FFT 2D:                                 0.020     0.020   0.0% |
  XC 3D grid:                              0.511     0.511   0.0% |
  vbar:                                    0.006     0.006   0.0% |
P tci:                                     0.001     0.001   0.0% |
Redistribute:                              0.001     0.001   0.0% |
SCF-cycle:                              1514.168     0.736   0.0% |
 Density:                                  0.149     0.000   0.0% |
  Atomic density matrices:                 0.116     0.116   0.0% |
  Mix:                                     0.033     0.033   0.0% |
  Multipole moments:                       0.000     0.000   0.0% |
  Normalize:                               0.000     0.000   0.0% |
  Pseudo density:                          0.001     0.000   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:              1507.116     0.049   0.0% |
  Broadcast gradients:                     0.029     0.029   0.0% |
  Calculate gradients:                  1205.294     0.120   0.0% |
   Construct Gradient Matrix:           1155.484     0.791   0.1% |
    Construct Density, Charge, adn DM:     0.690     0.690   0.0% |
    Get Pseudo Potential:                599.792     3.509   0.2% |
     ODD Hartree integrate:                3.547     3.547   0.2% |
     ODD Poisson:                        202.416    65.160   4.3% |-|
      Communicate from 1D:                30.680    30.680   2.0% ||
      Communicate from 2D:                29.015    29.015   1.9% ||
      Communicate to 1D:                  32.014    32.014   2.1% ||
      Communicate to 2D:                  34.691    34.691   2.3% ||
      FFT 1D:                              3.842     3.842   0.3% |
      FFT 2D:                              7.015     7.015   0.5% |
     ODD XC 3D grid:                     390.320   390.320  25.5% |---------|
    ODD Potential Matrices:                0.991     0.991   0.1% |
    PAW:                                 281.199     0.050   0.0% |
     Hartree-PAW:                          0.127     0.015   0.0% |
      ghat-PAW:                            0.112     0.112   0.0% |
     Wait for sum:                       281.007   281.007  18.4% |------|
     xc-PAW:                               0.016     0.016   0.0% |
    Potential matrix - PAW:              272.021   272.021  17.8% |------|
   DenseAtomicCorrection:                  0.026     0.026   0.0% |
   Distribute overlap matrix:             49.403    49.403   3.2% ||
   Potential matrix:                       0.041     0.041   0.0% |
   Residual:                               0.078     0.078   0.0% |
   Sum over cells:                         0.143     0.143   0.0% |
  Density:                                49.666     0.006   0.0% |
   Atomic density matrices:               38.470    38.470   2.5% ||
   Mix:                                   10.867    10.867   0.7% |
   Multipole moments:                      0.040     0.040   0.0% |
   Normalize:                              0.107     0.107   0.0% |
   Pseudo density:                         0.177     0.117   0.0% |
    Calculate density matrix:              0.038     0.038   0.0% |
    Construct density:                     0.013     0.013   0.0% |
    Symmetrize density:                    0.009     0.009   0.0% |
  Get Search Direction:                    0.201     0.201   0.0% |
  Hamiltonian:                           251.042     0.756   0.0% |
   Atomic:                                 0.099     0.098   0.0% |
    XC Correction:                         0.002     0.002   0.0% |
   Calculate atomic Hamiltonians:          0.127     0.127   0.0% |
   Communicate:                           16.429    16.429   1.1% |
   Hartree integrate/restrict:            10.746    10.746   0.7% |
   New Kinetic Energy:                     0.088     0.039   0.0% |
    Pseudo part:                           0.048     0.048   0.0% |
   Poisson:                               55.115     2.084   0.1% |
    Communicate from 1D:                  10.954    10.954   0.7% |
    Communicate from 2D:                  10.079    10.079   0.7% |
    Communicate to 1D:                     9.579     9.579   0.6% |
    Communicate to 2D:                    12.591    12.591   0.8% |
    FFT 1D:                                3.330     3.330   0.2% |
    FFT 2D:                                6.498     6.498   0.4% |
   XC 3D grid:                           166.368   166.368  10.9% |---|
   vbar:                                   1.314     1.314   0.1% |
  Preconditioning::                        0.036     0.036   0.0% |
  Unitary rotation:                        0.800     0.104   0.0% |
   Broadcast u_nn:                         0.051     0.051   0.0% |
   Calculate projections:                  0.015     0.015   0.0% |
   Pade Approximants:                      0.629     0.629   0.0% |
 Get canonical representation:             3.646     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:                    1.833     0.011   0.0% |
   ODD Hartree integrate:                  0.011     0.011   0.0% |
   ODD Poisson:                            0.610     0.200   0.0% |
    Communicate from 1D:                   0.091     0.091   0.0% |
    Communicate from 2D:                   0.087     0.087   0.0% |
    Communicate to 1D:                     0.096     0.096   0.0% |
    Communicate to 2D:                     0.104     0.104   0.0% |
    FFT 1D:                                0.012     0.012   0.0% |
    FFT 2D:                                0.021     0.021   0.0% |
   ODD XC 3D grid:                         1.201     1.201   0.1% |
  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:                           0.841     0.841   0.1% |
   xc-PAW:                                 0.000     0.000   0.0% |
  Potential matrix:                        0.000     0.000   0.0% |
  Potential matrix - PAW:                  0.813     0.813   0.1% |
  Sum over cells:                          0.000     0.000   0.0% |
 Hamiltonian:                              0.756     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:              0.032     0.032   0.0% |
  New Kinetic Energy:                      0.000     0.000   0.0% |
   Pseudo part:                            0.000     0.000   0.0% |
  Poisson:                                 0.165     0.006   0.0% |
   Communicate from 1D:                    0.033     0.033   0.0% |
   Communicate from 2D:                    0.030     0.030   0.0% |
   Communicate to 1D:                      0.029     0.029   0.0% |
   Communicate to 2D:                      0.037     0.037   0.0% |
   FFT 1D:                                 0.010     0.010   0.0% |
   FFT 2D:                                 0.020     0.020   0.0% |
  XC 3D grid:                              0.502     0.502   0.0% |
  vbar:                                    0.004     0.004   0.0% |
 Initial Localization:                     1.758     1.758   0.1% |
 Orthonormalize:                           0.007     0.000   0.0% |
  Orthonormalize:                          0.007     0.007   0.0% |
ST tci:                                    0.004     0.004   0.0% |
Set symmetry:                              0.000     0.000   0.0% |
TCI: Evaluate splines:                     1.000     1.000   0.1% |
mktci:                                     0.018     0.018   0.0% |
Other:                                    13.492    13.492   0.9% |
-----------------------------------------------------------------
Total:                                            1529.515 100.0%

Memory usage: 323.06 MiB
Date: Fri Oct  6 00:43:59 2023
