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

User:   aes38@compute-84
Date:   Sat Aug 26 12:53:43 2023
Arch:   x86_64
Pid:    719178
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/sicfromreal/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/formaldehyde/Real/thirdext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 1.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

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

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

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

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 333.91 MiB
  Calculator: 123.10 MiB
    Density: 44.55 MiB
      Arrays: 44.29 MiB
      Localized functions: 0.26 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 32.93 MiB
      Arrays: 32.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 45.62 MiB
      Arrays psit_nG: 39.43 MiB
      Eigensolver: 6.16 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

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

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

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}

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.)

Symmetries present (total): 1

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

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

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

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

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: PZ-SIC
       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: 395.16 MiB
  Calculator: 168.70 MiB
    Density: 44.55 MiB
      Arrays: 44.29 MiB
      Localized functions: 0.26 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 32.93 MiB
      Arrays: 32.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 91.22 MiB
      Arrays psit_nG: 78.87 MiB
      Eigensolver: 12.32 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

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

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

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  16 bands from LCAO basis set

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 14:56:20    -8.748855  +1.84  -1.95    -0.0000
iter:   2 15:38:35    -9.990880  +1.28  -1.99    -0.0000
iter:   3 15:56:04   -10.218445  +0.95  -14.97c   +0.0000
iter:   4 17:35:48   -10.529858  +0.54  -1.94    -0.0000
iter:   5 17:45:01   -10.731278  +0.36  -1.87    +0.0000
iter:   6 18:00:14   -10.558969  +0.67  -14.54c   -0.0000
iter:   7 18:18:26    -9.539130  +0.63  -15.37c   -0.0000
iter:   8 18:29:44    -9.531185  +0.71  -15.08c   -0.0000
iter:   9 18:38:22    -9.955036  +0.85  -15.52c   +0.0000
iter:  10 18:43:17   -10.078036  +0.89  -15.25c   +0.0000
iter:  11 18:46:37   -10.109023  +0.89  -15.16c   +0.0000
iter:  12 18:50:35    -9.921689  +1.10  -15.19c   +0.0000
iter:  13 18:53:00    -9.555451  +1.26  -15.40c   +0.0000
iter:  14 18:54:39    -9.761641  +1.05  -15.34c   +0.0000
iter:  15 19:02:34   -10.283321  +0.85  -15.33c   -0.0000
iter:  16 19:04:14   -10.126777  +1.09  -15.16c   +0.0000
iter:  17 19:06:32   -10.007545  +1.12  -15.17c   -0.0000
iter:  18 19:08:46   -11.050653  +0.72  -15.42c   +0.0000
iter:  19 19:10:30   -10.152940  +0.94  -15.22c   +0.0000
iter:  20 19:12:08    -9.595344  +1.19  -15.17c   -0.0000
iter:  21 19:13:41   -10.209379  +0.77  -15.38c   +0.0000
iter:  22 19:28:26   -10.286298  +0.41  -2.16    +0.0000
iter:  23 19:30:37   -10.451828  +0.26  -1.93    -0.0000
iter:  24 19:34:56   -12.479436  +0.89  -14.61c   -0.0000
iter:  25 19:39:11   -10.345403  +0.79  -15.63c   +0.0000
iter:  26 19:41:18   -10.323228  +0.91  -15.05c   -0.0000
iter:  27 19:48:21   -10.247871  +1.37  -15.15c   +0.0000
iter:  28 19:52:01   -10.089719  +0.82  -15.17c   -0.0000
iter:  29 19:56:37    -9.798025  +1.17  -15.42c   +0.0000
iter:  30 20:08:02   -10.589045  -0.04  -5.23c   -0.0000
iter:  31 20:12:07   -10.630741  -0.31  -5.59c   -0.0000
iter:  32 20:13:23   -10.628408  +0.47  -2.31    -0.0000
iter:  33 20:15:28   -10.302453  +1.00  -14.61c   -0.0000
iter:  34 20:17:47    -9.517388  +1.10  -15.14c   +0.0000
iter:  35 20:19:31   -10.018888  +1.02  -15.24c   +0.0000
iter:  36 20:21:56    -9.480169  +1.53  -15.36c   +0.0000
iter:  37 20:23:45   -10.440345  +1.12  -15.50c   +0.0000
iter:  38 20:38:53   -12.156264  +0.92  -2.09    +0.0000
iter:  39 20:41:33   -11.562159  +1.02  -14.78c   +0.0000
iter:  40 20:45:27    -9.399608  +1.34  -15.06c   -0.0000
iter:  41 20:47:06   -10.524244  +1.61  -15.13c   +0.0000
iter:  42 20:48:50    -9.974404  +2.00  -15.12c   -0.0000
iter:  43 20:50:36    -9.424958  +1.50  -15.33c   +0.0000
iter:  44 20:57:47    -9.970688  +1.85  -15.48c   +0.0000
iter:  45 20:59:55   -10.221382  +1.19  -14.73c   -0.0000
iter:  46 21:01:33    -9.111285  +2.39  -15.40c   +0.0000
iter:  47 21:08:10    -6.997453  +2.77  -15.30c   +0.0000
iter:  48 21:18:31   -11.179907  +1.15  -2.01    -0.0000
iter:  49 21:26:12    -8.652640  +1.47  -14.56c   -0.0000
iter:  50 21:27:44   -10.360970  +1.49  -15.34c   -0.0000
iter:  51 21:29:23   -10.353301  +1.97  -15.33c   +0.0000
iter:  52 21:35:56   -10.065593  +1.20  -15.32c   -0.0000
iter:  53 21:37:35   -10.163521  +1.67  -15.36c   +0.0000
iter:  54 21:39:20   -10.058318  +1.51  -15.12c   -0.0000
iter:  55 21:40:51   -10.147847  +1.59  -15.44c   +0.0000
iter:  56 21:52:23   -10.370073  +0.43  -4.96c   +0.0000
iter:  57 21:57:40   -10.493794  +0.59  -1.86    -0.0000
iter:  58 22:00:28   -10.368475  +1.04  -14.67c   +0.0000
iter:  59 22:06:56   -10.476905  +0.19  -4.74c   +0.0000
iter:  60 22:10:06   -10.497844  +0.08  -5.19c   +0.0000
iter:  61 22:13:38   -10.496677  +0.42  -5.11c   +0.0000
iter:  62 22:16:54   -10.505094  +0.13  -4.42c   +0.0000
iter:  63 22:19:11   -10.515255  -0.61  -4.34c   +0.0000
iter:  64 22:21:28   -10.519143  -1.10  -2.23    +0.0000
iter:  65 22:23:36   -10.519809c -0.73  -4.23c   +0.0000
iter:  66 22:26:39   -10.500026  +0.60  -4.72c   -0.0000
iter:  67 22:29:20   -10.521952  -1.40  -3.83    +0.0000
iter:  68 22:31:44   -10.522474  -1.68  -5.74c   +0.0000
iter:  69 22:33:26   -10.522686c -1.69  -5.19c   -0.0000
iter:  70 22:36:03   -10.520626c -0.35  -4.02c   -0.0000
iter:  71 22:37:54   -10.522915c -2.26  -3.81    -0.0000
iter:  72 22:39:10   -10.522973c -2.50  -4.22c   -0.0000
iter:  73 22:40:46   -10.522946c -1.78  -4.73c   -0.0000
iter:  74 22:42:21   -10.522706c -1.20  -4.27c   -0.0000
iter:  75 22:43:41   -10.523026c -2.33  -5.47c   -0.0000
iter:  76 22:45:08   -10.523056c -3.04  -4.81c   -0.0000
iter:  77 22:45:18   -10.523055c -2.65  -4.36c   -0.0000
iter:  78 22:46:59   -10.523049c -2.43  -5.11c   -0.0000
iter:  79 22:48:34   -10.522920c -1.55  -4.33c   -0.0000
iter:  80 22:50:05   -10.523078c -3.18  -4.26c   -0.0000
iter:  81 22:51:03   -10.523083c -4.17  -4.73c   -0.0000
iter:  82 22:52:36   -10.523084c -4.05  -5.41c   -0.0000
iter:  83 22:53:34   -10.523071c -2.50  -3.97    -0.0000
iter:  84 22:54:33   -10.523085c -3.43  -5.46c   -0.0000
iter:  85 22:55:23   -10.523087c -4.24  -4.34c   -0.0000
iter:  86 22:55:33   -10.523087c -4.12  -5.01c   -0.0000
iter:  87 22:55:59   -10.523088c -3.87  -5.10c   -0.0000
iter:  88 22:56:09   -10.523088c -4.29  -5.18c   -0.0000
iter:  89 22:56:19   -10.523089c -4.77  -5.36c   -0.0000
iter:  90 22:56:29   -10.523089c -5.39  -5.17c   -0.0000
iter:  91 22:57:20   -10.523088c -4.74  -4.78c   -0.0000
iter:  92 22:57:30   -10.523088c -4.89  -5.41c   -0.0000
iter:  93 22:57:40   -10.523089c -5.27  -5.60c   -0.0000
iter:  94 22:57:50   -10.523089c -5.12  -5.65c   -0.0000
iter:  95 22:58:00   -10.523089c -5.73  -5.62c   -0.0000
iter:  96 22:58:09   -10.523089c -5.00  -5.42c   -0.0000
iter:  97 22:59:14   -10.523089c -5.62  -4.75c   -0.0000
iter:  98 22:59:23   -10.523089c -5.14  -5.53c   -0.0000
iter:  99 23:00:26   -10.523089c -4.70  -4.59c   -0.0000
iter: 100 23:00:36   -10.523089c -5.42  -5.38c   -0.0000
iter: 101 23:00:46   -10.523089c -6.25c -5.51c   -0.0000

Occupied states converged after 794 KS and 886 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  23:00:47  -14.154812     6.4e+02
iter:   2  23:00:49  -14.278658     6.0e+02
iter:   3  23:00:50  -14.435556     7.8e+01
iter:   4  23:00:52  -14.319139     4.2e+02
iter:   5  23:00:53  -12.861297     8.8e+02
iter:   6  23:00:55  -13.493098     2.7e+03
iter:   7  23:00:57  -14.181906     6.9e+02
iter:   8  23:00:58  -14.240065     5.7e+02
iter:   9  23:01:00  -14.367285     1.7e+02
iter:  10  23:01:01  -14.348208     1.7e+02
iter:  11  23:01:03  -14.364729     6.8e+01
iter:  12  23:01:04  -14.316875     5.0e+01
iter:  13  23:01:06  -13.755737     1.6e+03
iter:  14  23:01:07  -14.259626     1.4e+02
iter:  15  23:01:09  -14.312949     1.3e+00
iter:  16  23:01:11  -14.303649     2.5e+00
iter:  17  23:01:12  -14.237865     6.1e+01
iter:  18  23:01:14  -14.096576     3.7e+02
iter:  19  23:01:15  -14.232445     6.7e+00
iter:  20  23:01:17  -14.233337     4.6e+00
iter:  21  23:01:18  -14.212360     3.0e+01
iter:  22  23:01:20  -14.187248     1.7e+01
iter:  23  23:01:22  -14.135056     7.1e+01
iter:  24  23:01:23  -14.133946     4.5e+01
iter:  25  23:01:25  -14.153845     5.3e+00
iter:  26  23:01:26  -14.154806     8.5e-01
iter:  27  23:01:28  -14.150275     2.5e+00
iter:  28  23:01:29  -14.129843     3.1e+01
iter:  29  23:01:31  -14.130915     1.8e+00
iter:  30  23:01:32  -14.129302     6.0e-01
iter:  31  23:01:34  -14.123486     9.7e-01
iter:  32  23:01:36  -14.111077     1.6e+01
iter:  33  23:01:37  -14.115830     2.0e+00
iter:  34  23:01:39  -14.114265     3.0e-01
iter:  35  23:01:40  -14.111302     6.5e-01
iter:  36  23:01:42  -14.105715     4.0e+00
iter:  37  23:01:43  -14.102456     8.8e-01
iter:  38  23:01:45  -14.103731     1.1e-01
iter:  39  23:01:46  -14.104085     1.1e-01
iter:  40  23:01:48  -14.103257     2.8e-01
iter:  41  23:01:50  -14.100092     2.0e+00
iter:  42  23:01:51  -14.099878     2.1e-02
iter:  43  23:01:53  -14.099007     1.2e-01
iter:  44  23:01:54  -14.097748     9.9e-02
iter:  45  23:01:56  -14.095016     2.3e+00
iter:  46  23:01:57  -14.095400     9.3e-02
iter:  47  23:01:59  -14.095308     1.3e-02
iter:  48  23:02:01  -14.094729     1.1e-01
iter:  49  23:02:02  -14.093855     4.6e-01
iter:  50  23:02:04  -14.092306     4.9e-01
iter:  51  23:02:05  -14.092073     2.4e-02
iter:  52  23:02:07  -14.091522     2.1e-01
iter:  53  23:02:08  -14.090496     1.8e-01
iter:  54  23:02:10  -14.087598     3.0e+00
iter:  55  23:02:11  -14.087730     2.4e-01
iter:  56  23:02:13  -14.086730     1.2e-01
iter:  57  23:02:15  -14.084349     6.4e-01
iter:  58  23:02:16  -14.078225     2.9e+00
iter:  59  23:02:18  -14.060699     4.9e+00
iter:  60  23:02:19  -14.013555     4.3e+00
iter:  61  23:02:21  -13.946383     6.5e+00
iter:  62  23:02:22  -13.866567     4.9e+00
iter:  63  23:02:24  -13.779058     2.0e+01
iter:  64  23:02:26  -13.618779     2.0e+02
iter:  65  23:02:27  -13.529277     7.2e+01
iter:  66  23:02:29  -13.601675     1.4e+01
iter:  67  23:02:30  -13.556150     7.1e+01
iter:  68  23:02:32  -13.426069     3.8e+01
iter:  69  23:02:33  -13.072845     4.8e+02
iter:  70  23:02:35  -13.119773     4.4e+01
iter:  71  23:02:36  -13.118096     3.8e+01
iter:  72  23:02:38  -13.054671     1.7e+01
iter:  73  23:02:40  -12.915794     1.4e+01
iter:  74  23:02:41  -12.766463     6.5e+01
iter:  75  23:02:43  -12.795252     4.4e+00
iter:  76  23:02:44  -12.802358     3.1e-01
iter:  77  23:02:46  -12.794302     1.1e+00
iter:  78  23:02:47  -12.777919     1.5e+00
iter:  79  23:02:49  -12.736759     3.8e+01
iter:  80  23:02:50  -12.743604     8.3e-01
iter:  81  23:02:52  -12.744809     1.6e+00
iter:  82  23:02:54  -12.735575     1.3e+00
iter:  83  23:02:55  -12.720227     6.7e+00
iter:  84  23:02:57  -12.710484     1.5e+00
iter:  85  23:02:58  -12.690210     6.6e-01
iter:  86  23:03:00  -12.665966     5.3e+00
iter:  87  23:03:01  -12.645201     5.8e-01
iter:  88  23:03:03  -12.634010     8.1e-01
iter:  89  23:03:04  -12.578515     4.3e+01
iter:  90  23:03:06  -12.588269     1.8e+00
iter:  91  23:03:08  -12.593717     3.3e+00
iter:  92  23:03:09  -12.581026     8.7e+00
iter:  93  23:03:11  -12.645033     2.7e+01
iter:  94  23:03:12  -12.781049     2.1e+02
iter:  95  23:03:14  -12.908525     1.3e+01
iter:  96  23:03:15  -12.914482     7.5e+00
iter:  97  23:03:17  -12.996482     1.2e+01
iter:  98  23:03:19  -13.197574     1.9e+01
iter:  99  23:03:20  -13.272587     2.8e+02
iter: 100  23:03:22  -13.360356     1.8e+01
iter: 101  23:03:23  -13.323636     1.9e+00
iter: 102  23:03:25  -13.367069     7.0e-01
iter: 103  23:03:26  -13.506662     8.8e+00
iter: 104  23:03:28  -13.592285     9.0e+01
iter: 105  23:03:29  -13.603019     6.3e-01
iter: 106  23:03:31  -13.586256     2.2e-01
iter: 107  23:03:33  -13.592546     2.2e+00
iter: 108  23:03:34  -13.634188     5.8e+01
iter: 109  23:03:36  -13.675580     1.5e+00
iter: 110  23:03:37  -13.681622     2.7e-01
iter: 111  23:03:39  -13.703639     6.8e-01
iter: 112  23:03:40  -13.708544     4.0e+01
iter: 113  23:03:42  -13.732457     5.4e+00
iter: 114  23:03:43  -13.739420     9.9e-01
iter: 115  23:03:45  -13.746038     2.3e+00
iter: 116  23:03:47  -13.735051     2.3e+01
iter: 117  23:03:48  -13.746092     2.0e+00
iter: 118  23:03:50  -13.745399     1.8e-01
iter: 119  23:03:51  -13.742677     1.0e+00
iter: 120  23:03:53  -13.737365     2.2e+00
iter: 121  23:03:54  -13.723661     2.0e+01
iter: 122  23:03:56  -13.728733     1.6e+00
iter: 123  23:03:57  -13.728365     1.2e-01
iter: 124  23:03:59  -13.725572     9.1e-01
iter: 125  23:04:01  -13.722099     2.3e+00
iter: 126  23:04:02  -13.714287     9.6e+00
iter: 127  23:04:04  -13.718416     7.5e-02
iter: 128  23:04:05  -13.718699     3.8e-01
iter: 129  23:04:07  -13.717991     1.5e+00
iter: 130  23:04:08  -13.716121     4.7e+00
iter: 131  23:04:10  -13.717265     1.6e-01
iter: 132  23:04:11  -13.716814     1.2e-01
iter: 133  23:04:13  -13.715628     7.7e-01
iter: 134  23:04:15  -13.713338     2.6e+00
iter: 135  23:04:16  -13.712463     7.6e-01
iter: 136  23:04:18  -13.712534     5.2e-02
iter: 137  23:04:19  -13.712498     1.3e-01
iter: 138  23:04:21  -13.712730     6.4e-01
iter: 139  23:04:22  -13.713174     6.5e-01
iter: 140  23:04:24  -13.713380     1.3e-02
iter: 141  23:04:26  -13.713401     1.8e-02
iter: 142  23:04:27  -13.713430     1.8e-01
iter: 143  23:04:29  -13.713170     1.1e+00
iter: 144  23:04:30  -13.713528     9.4e-02
iter: 145  23:04:32  -13.713575     4.7e-02
iter: 146  23:04:33  -13.713627     1.5e-01
iter: 147  23:04:35  -13.713598     1.2e+00
iter: 148  23:04:36  -13.714065     5.5e-02
iter: 149  23:04:38  -13.714184     8.8e-03
iter: 150  23:04:40  -13.714323     9.5e-02
iter: 151  23:04:41  -13.714338     1.5e-01
iter: 152  23:04:43  -13.713894     1.5e+00
iter: 153  23:04:44  -13.714294     5.8e-03
iter: 154  23:04:46  -13.714245     2.3e-02
iter: 155  23:04:47  -13.714087     1.3e-01
iter: 156  23:04:49  -13.714098     7.0e-02
iter: 157  23:04:50  -13.714054     4.2e-01
iter: 158  23:04:52  -13.714254     9.2e-03
iter: 159  23:04:54  -13.714294     1.9e-02
iter: 160  23:04:55  -13.714354     6.5e-02
iter: 161  23:04:57  -13.714326     2.8e-01
iter: 162  23:04:58  -13.714446     2.7e-02
iter: 163  23:05:00  -13.714468     5.3e-03
iter: 164  23:05:01  -13.714528     3.0e-02
iter: 165  23:05:03  -13.714779     8.8e-02
iter: 166  23:05:05  -13.715063     2.6e-02
iter: 167  23:05:06  -13.715159     1.5e-03
iter: 168  23:05:08  -13.715363     7.4e-03
iter: 169  23:05:09  -13.715597     9.2e-02
iter: 170  23:05:11  -13.715891     2.3e-02
iter: 171  23:05:12  -13.715875     3.1e-03
iter: 172  23:05:14  -13.715878     6.7e-03
iter: 173  23:05:15  -13.716032     1.9e-02
iter: 174  23:05:17  -13.716374     4.1e-02
iter: 175  23:05:19  -13.716552     1.6e-02
iter: 176  23:05:20  -13.716726     1.5e-02
iter: 177  23:05:22  -13.716946     2.0e-02
iter: 178  23:05:23  -13.716983     2.4e-02
iter: 179  23:05:25  -13.716930     3.2e-03
iter: 180  23:05:26  -13.716890     6.7e-04
iter: 181  23:05:28  -13.716855     2.1e-03
iter: 182  23:05:30  -13.716904     6.1e-02
iter: 183  23:05:31  -13.717006     5.2e-03
iter: 184  23:05:33  -13.717130     1.4e-03
iter: 185  23:05:34  -13.717269     5.6e-03
iter: 186  23:05:36  -13.717441     1.1e-02
iter: 187  23:05:37  -13.717586     1.3e-02
iter: 188  23:05:39  -13.717545     8.2e-04
iter: 189  23:05:40  -13.717514     3.3e-04

Unoccupied orbitals converged after 189 iterations

Converged after 101 iterations.

Dipole moment: (-0.000004, 0.000003, 0.240873) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.707189)
   1 C  ( 0.000000,  0.000000,  0.108246)
   2 H  ( 0.000000,  0.000000, -0.047728)
   3 H  ( 0.000000,  0.000000, -0.047727)

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

Kinetic:         +6.248255
Potential:       -8.517615
External:        +0.000000
XC:             -12.408513
Entropy (-ST):   +0.000000
Local:           +0.346156
SIC:             +3.808628
--------------------------
Free energy:    -10.523089
Extrapolated:   -10.523089

Spin contamination: 1.134894 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -39.89003    1.00000    -41.58074    1.00000
    1    -27.25121    1.00000    -27.88261    1.00000
    2    -23.65494    1.00000    -25.31674    1.00000
    3    -22.44867    1.00000    -24.43480    1.00000
    4    -21.62268    1.00000    -23.40316    1.00000
    5     -2.67561    1.00000    -19.81396    1.00000
    6    -11.01601    0.00000     -7.53114    0.00000
    7     -7.55098    0.00000     -1.86883    0.00000
    8     -2.59252    0.00000     -1.18696    0.00000
    9     -1.57790    0.00000     -0.59592    0.00000
   10     -1.01235    0.00000     -0.01436    0.00000
   11     -0.51573    0.00000      0.15657    0.00000
   12     -0.40071    0.00000      0.43140    0.00000
   13     -0.38811    0.00000      0.63944    0.00000
   14     -0.24972    0.00000      0.67931    0.00000
   15     -0.15324    0.00000      0.68489    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
    3    -29.91694    1.00000    4    -33.54838    1.00000
    4    -27.78813    1.00000    0    -26.76768    1.00000
    0    -27.78806    1.00000    5    -26.63531    1.00000
    2    -24.59577    1.00000    3    -26.63497    1.00000
    1    -24.59563    1.00000    1    -24.42294    1.00000
   13     -6.19966    0.00000    2    -24.42274    1.00000
    9     -4.62074    0.00000    6     -7.51785    0.00000
    8     -3.79425    0.00000    7     -1.74891    0.00000
    5     -2.85861    1.00000    8     -0.97737    0.00000
   11     -2.68574    0.00000   11      0.02370    0.00000
   12     -2.47033    0.00000   10      0.03366    0.00000
    6     -1.53383    0.00000   13      0.08066    0.00000
    7     -1.29314    0.00000    9      0.21812    0.00000
   10     -1.22616    0.00000   14      0.31576    0.00000
   14     -0.81904    0.00000   15      0.41565    0.00000
   15     -0.81439    0.00000   12      0.55099    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.809482 -10.195101  -0.385619    1.000  1.000
band:   1    9.225839  -9.537584  -0.311745    1.000  1.000
band:   2    9.225793  -9.537532  -0.311739    1.000  1.000
band:   3   12.148413 -12.602885  -0.454472    1.000  1.000
band:   4    9.809503 -10.195120  -0.385617    1.000  1.000
band:   5    1.953046  -2.335956  -0.382910    1.000  1.000
---------------------------------------------------------
Total       52.172076 -54.404179  -2.232103


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.484789 -11.866629  -0.381840    1.000  1.000
band:   1    9.886510 -10.017585  -0.131075    1.000  1.000
band:   2    9.886510 -10.017586  -0.131076    1.000  1.000
band:   3   10.779615 -11.129340  -0.349724    1.000  1.000
band:   4   11.455373 -11.688485  -0.233112    1.000  1.000
band:   5   10.780257 -11.129956  -0.349699    1.000  1.000
---------------------------------------------------------
Total       64.273055 -65.849581  -1.576526


Fermi level: inf

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

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            3.614     0.018   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:                           0.147     0.147   0.0% |
 Hartree integrate/restrict:            0.178     0.178   0.0% |
 Initialize Hamiltonian:                0.000     0.000   0.0% |
 Poisson:                               0.701     0.029   0.0% |
  Communicate from 1D:                  0.131     0.131   0.0% |
  Communicate from 2D:                  0.084     0.084   0.0% |
  Communicate to 1D:                    0.114     0.114   0.0% |
  Communicate to 2D:                    0.155     0.155   0.0% |
  FFT 1D:                               0.078     0.078   0.0% |
  FFT 2D:                               0.110     0.110   0.0% |
 XC 3D grid:                            2.560     2.560   0.0% |
 vbar:                                  0.010     0.010   0.0% |
LCAO initialization:                    2.866     2.195   0.0% |
 LCAO eigensolver:                      0.480     0.001   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.312     0.312   0.0% |
  Orbital Layouts:                      0.164     0.164   0.0% |
  Potential matrix:                     0.003     0.003   0.0% |
  Sum over cells:                       0.001     0.001   0.0% |
 LCAO to grid:                          0.099     0.099   0.0% |
 Set positions (LCAO WFS):              0.092     0.075   0.0% |
  Basic WFS set positions:              0.000     0.000   0.0% |
  Basis functions set positions:        0.000     0.000   0.0% |
  P tci:                                0.000     0.000   0.0% |
  ST tci:                               0.002     0.002   0.0% |
  mktci:                                0.014     0.014   0.0% |
Redistribute:                           0.001     0.001   0.0% |
SCF-cycle:                          36636.961    25.096   0.1% |
 Apply hamiltonian:                     0.184     0.184   0.0% |
 Direct Minimisation step:          36601.588    94.573   0.3% |
  Get Search Direction:               430.631   430.631   1.2% |
  Gradient unoccupied orbitals:        70.318    30.593   0.1% |
   Apply hamiltonian:                  22.395    22.395   0.1% |
   Orthonormalize:                     17.330     0.047   0.0% |
    calc_s_matrix:                      3.219     3.219   0.0% |
    inverse-cholesky:                   0.949     0.949   0.0% |
    projections:                        0.025     0.025   0.0% |
    rotate_psi_s:                      13.091    13.091   0.0% |
  Inner loop:                       35995.066   596.708   1.6% ||
   Density:                            13.343     0.002   0.0% |
    Atomic density matrices:            2.001     2.001   0.0% |
    Mix:                                8.722     8.722   0.0% |
    Multipole moments:                  0.322     0.322   0.0% |
    Pseudo density:                     2.296     2.294   0.0% |
     Symmetrize density:                0.002     0.002   0.0% |
   Energy and gradients:            28381.490   232.615   0.6% |
    KS e/g grid calculations:        1685.777    86.814   0.2% |
     Apply hamiltonian:              1598.963  1598.963   4.4% |-|
    SIC e/g grid calculations:      26239.193   233.773   0.6% |
     Get Pseudo Potential:          21738.234 21738.234  59.2% |-----------------------|
     PAW:                            4267.186  4267.186  11.6% |----|
    Unitary gradients:                223.906   223.906   0.6% |
   Hamiltonian:                       182.282     0.260   0.0% |
    Atomic:                             0.021     0.021   0.0% |
     XC Correction:                     0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:      0.025     0.025   0.0% |
    Communicate:                        5.182     5.182   0.0% |
    Hartree integrate/restrict:         6.001     6.001   0.0% |
    New Kinetic Energy:                17.213    17.213   0.0% |
    Poisson:                           28.793     1.455   0.0% |
     Communicate from 1D:               4.994     4.994   0.0% |
     Communicate from 2D:               4.290     4.290   0.0% |
     Communicate to 1D:                 4.261     4.261   0.0% |
     Communicate to 2D:                 5.753     5.753   0.0% |
     FFT 1D:                            2.805     2.805   0.0% |
     FFT 2D:                            5.235     5.235   0.0% |
    XC 3D grid:                       124.107   124.107   0.3% |
    vbar:                               0.682     0.682   0.0% |
   Unitary matrix:                      1.766     1.766   0.0% |
   Update Kohn-Sham energy:          6819.469     0.118   0.0% |
    Density:                          445.448     0.067   0.0% |
     Atomic density matrices:          49.862    49.862   0.1% |
     Mix:                             313.880   313.880   0.9% |
     Multipole moments:                12.224    12.224   0.0% |
     Pseudo density:                   69.415    69.351   0.2% |
      Symmetrize density:               0.064     0.064   0.0% |
    Hamiltonian:                     6373.903     8.448   0.0% |
     Atomic:                            0.859     0.848   0.0% |
      XC Correction:                    0.011     0.011   0.0% |
     Calculate atomic Hamiltonians:     0.881     0.881   0.0% |
     Communicate:                     188.080   188.080   0.5% |
     Hartree integrate/restrict:      204.477   204.477   0.6% |
     New Kinetic Energy:              632.436   632.436   1.7% ||
     Poisson:                         987.695    53.389   0.1% |
      Communicate from 1D:            165.706   165.706   0.5% |
      Communicate from 2D:            144.962   144.962   0.4% |
      Communicate to 1D:              153.815   153.815   0.4% |
      Communicate to 2D:              195.700   195.700   0.5% |
      FFT 1D:                          95.123    95.123   0.3% |
      FFT 2D:                         179.000   179.000   0.5% |
     XC 3D grid:                     4328.012  4328.012  11.8% |----|
     vbar:                             23.017    23.017   0.1% |
   projections:                         0.008     0.008   0.0% |
  Orthonormalize:                      11.000     0.029   0.0% |
   calc_s_matrix:                       1.958     1.958   0.0% |
   inverse-cholesky:                    1.495     1.495   0.0% |
   projections:                         0.014     0.014   0.0% |
   rotate_psi_s:                        7.503     7.503   0.0% |
 Inner loop:                            7.136     0.837   0.0% |
  Energy and gradients:                 5.007     0.056   0.0% |
   KS e/g grid calculations:            0.208     0.022   0.0% |
    Apply hamiltonian:                  0.186     0.186   0.0% |
   SIC e/g grid calculations:           4.704     0.090   0.0% |
    Get Pseudo Potential:               3.533     3.533   0.0% |
    PAW:                                1.081     1.081   0.0% |
   Unitary gradients:                   0.039     0.039   0.0% |
  Unitary matrix:                       0.001     0.001   0.0% |
  Update Kohn-Sham energy:              1.291     0.000   0.0% |
   Density:                             0.082     0.000   0.0% |
    Atomic density matrices:            0.011     0.011   0.0% |
    Mix:                                0.051     0.051   0.0% |
    Multipole moments:                  0.000     0.000   0.0% |
    Pseudo density:                     0.019     0.019   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Hamiltonian:                         1.209     0.002   0.0% |
    Atomic:                             0.001     0.001   0.0% |
     XC Correction:                     0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:      0.000     0.000   0.0% |
    Communicate:                        0.031     0.031   0.0% |
    Hartree integrate/restrict:         0.044     0.044   0.0% |
    New Kinetic Energy:                 0.075     0.075   0.0% |
    Poisson:                            0.211     0.010   0.0% |
     Communicate from 1D:               0.032     0.032   0.0% |
     Communicate from 2D:               0.027     0.027   0.0% |
     Communicate to 1D:                 0.030     0.030   0.0% |
     Communicate to 2D:                 0.039     0.039   0.0% |
     FFT 1D:                            0.035     0.035   0.0% |
     FFT 2D:                            0.039     0.039   0.0% |
    XC 3D grid:                         0.838     0.838   0.0% |
    vbar:                               0.006     0.006   0.0% |
 Orthonormalize:                        0.567     0.000   0.0% |
  Orthonormalize:                       0.567     0.000   0.0% |
   calc_s_matrix:                       0.038     0.038   0.0% |
   inverse-cholesky:                    0.376     0.376   0.0% |
   projections:                         0.000     0.000   0.0% |
   rotate_psi_s:                        0.152     0.152   0.0% |
 SIC e/g grid calculations:             2.390     0.080   0.0% |
  Get Pseudo Potential:                 1.769     1.769   0.0% |
  PAW:                                  0.541     0.541   0.0% |
Set symmetry:                           0.001     0.001   0.0% |
Other:                                 87.786    87.786   0.2% |
--------------------------------------------------------------
Total:                                        36731.228 100.0%

Memory usage: 4.15 GiB
Date: Sat Aug 26 23:05:54 2023
