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

User:   aes38@compute-82
Date:   Sat Aug 26 12:52:36 2023
Arch:   x86_64
Pid:    782509
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/sicfromreal/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/formaldehyde/Real/fourthext/triplet.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. 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: 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: 326.30 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: 393.80 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 14:28:24    -8.818585  +1.87  -4.44c   -2.0000
iter:   2 14:50:51   -10.407234  +1.00  -5.66c   -2.0000
iter:   3 15:09:26   -10.646160  +0.33  -4.94c   -2.0000
iter:   4 15:29:08   -10.697771  -0.04  -4.17c   -2.0000
iter:   5 15:46:42   -10.672514  +0.83  -3.58    -2.0000
iter:   6 16:02:45   -10.702083  -0.35  -4.49c   -2.0000
iter:   7 16:16:21   -10.706939  -0.41  -4.67c   -2.0000
iter:   8 16:30:58   -10.707851c -0.02  -5.39c   -2.0000
iter:   9 16:42:02   -10.699331  +0.46  -4.84c   -2.0000
iter:  10 16:46:31   -10.712762  -1.31  -4.72c   -2.0000
iter:  11 16:50:29   -10.713166  -1.88  -5.28c   -2.0000
iter:  12 16:54:44   -10.713129c -1.17  -5.33c   -2.0000
iter:  13 16:59:22   -10.711820c -0.41  -4.99c   -2.0000
iter:  14 17:00:11   -10.713473c -1.79  -4.24c   -2.0000
iter:  15 17:02:33   -10.713568c -2.63  -5.11c   -2.0000
iter:  16 17:05:11   -10.713555c -2.04  -5.09c   -2.0000
iter:  17 17:08:30   -10.713491c -1.55  -4.97c   -2.0000
iter:  18 17:11:38   -10.713545c -1.83  -5.21c   -2.0000
iter:  19 17:12:26   -10.713619c -3.02  -4.53c   -2.0000
iter:  20 17:13:53   -10.713626c -3.11  -4.94c   -2.0000
iter:  21 17:16:42   -10.713626c -2.88  -4.84c   -2.0000
iter:  22 17:18:09   -10.713576c -1.87  -4.66c   -2.0000
iter:  23 17:18:58   -10.713634c -3.51  -4.88c   -2.0000
iter:  24 17:19:47   -10.713637c -4.03  -5.08c   -2.0000
iter:  25 17:20:35   -10.713637c -3.58  -4.78c   -2.0000
iter:  26 17:21:23   -10.713629c -2.69  -4.68c   -2.0000
iter:  27 17:22:11   -10.713638c -4.05  -5.65c   -2.0000
iter:  28 17:23:01   -10.713639c -4.78  -5.42c   -2.0000
iter:  29 17:23:49   -10.713639c -4.33  -5.21c   -2.0000
iter:  30 17:24:38   -10.713639c -3.85  -5.11c   -2.0000
iter:  31 17:25:27   -10.713638c -3.67  -5.17c   -2.0000
iter:  32 17:26:15   -10.713639c -5.19  -5.57c   -2.0000
iter:  33 17:27:02   -10.713639c -5.65  -6.11c   -2.0000
iter:  34 17:27:51   -10.713639c -4.94  -5.51c   -2.0000
iter:  35 17:28:40   -10.713639c -4.23  -5.57c   -2.0000
iter:  36 17:29:28   -10.713639c -5.26  -6.17c   -2.0000
iter:  37 17:30:17   -10.713639c -5.96  -5.97c   -2.0000
iter:  38 17:31:06   -10.713639c -5.36  -5.81c   -2.0000
iter:  39 17:31:54   -10.713639c -4.93  -5.56c   -2.0000
iter:  40 17:33:00   -10.713639c -4.46  -5.01c   -2.0000
iter:  41 17:33:48   -10.713639c -5.59  -5.76c   -2.0000
iter:  42 17:34:36   -10.713640c -5.51  -5.52c   -2.0000
iter:  43 17:35:24   -10.713639c -5.07  -5.67c   -2.0000
iter:  44 17:36:13   -10.713639c -5.17  -5.59c   -2.0000
iter:  45 17:37:01   -10.713640c -5.98  -5.83c   -2.0000
iter:  46 17:38:27   -10.713639c -4.19  -4.94c   -2.0000
iter:  47 17:39:09   -10.713639c -4.49  -5.26c   -2.0000
iter:  48 17:39:39   -10.713639c -3.99  -4.86c   -2.0000
iter:  49 17:39:54   -10.713640c -5.31  -4.97c   -2.0000
iter:  50 17:40:24   -10.713639c -4.24  -5.05c   -2.0000
iter:  51 17:40:39   -10.713640c -5.55  -5.61c   -2.0000
iter:  52 17:40:55   -10.713640c -5.97  -5.38c   -2.0000
iter:  53 17:41:11   -10.713640c -5.20  -5.73c   -2.0000
iter:  54 17:41:27   -10.713640c -5.80  -5.37c   -2.0000
iter:  55 17:41:42   -10.713640c -4.94  -5.35c   -2.0000
iter:  56 17:42:19   -10.713640c -4.78  -5.43c   -2.0000
iter:  57 17:42:35   -10.713640c -4.75  -5.54c   -2.0000
iter:  58 17:42:50   -10.713640c -5.89  -5.50c   -2.0000
iter:  59 17:43:06   -10.713640c -5.97  -5.47c   -2.0000
iter:  60 17:43:43   -10.713639c -4.79  -5.25c   -2.0000
iter:  61 17:44:12   -10.713639c -4.43  -5.21c   -2.0000
iter:  62 17:44:52   -10.713636c -3.13  -5.02c   -2.0000
iter:  63 17:45:25   -10.713640c -5.34  -4.92c   -2.0000
iter:  64 17:46:13   -10.713639c -4.39  -5.21c   -2.0000
iter:  65 17:46:49   -10.713640c -4.74  -5.19c   -2.0000
iter:  66 17:47:04   -10.713639c -4.28  -5.20c   -2.0000
iter:  67 17:47:34   -10.713640c -5.34  -5.29c   -2.0000
iter:  68 17:47:50   -10.713640c -5.96  -5.94c   -2.0000
iter:  69 17:48:05   -10.713640c -5.42  -5.44c   -2.0000
iter:  70 17:48:45   -10.713640c -4.84  -5.15c   -2.0000
iter:  71 17:49:01   -10.713640c -5.26  -5.15c   -2.0000
iter:  72 17:49:44   -10.713640c -4.46  -4.94c   -2.0000
iter:  73 17:50:00   -10.713640c -4.72  -5.04c   -2.0000
iter:  74 17:50:34   -10.713640c -4.85  -4.79c   -2.0000
iter:  75 17:51:03   -10.713640c -5.70  -4.92c   -2.0000
iter:  76 17:51:18   -10.713639c -4.33  -5.32c   -2.0000
iter:  77 17:51:34   -10.713640c -5.88  -5.98c   -2.0000
iter:  78 17:51:50   -10.713640c -5.47  -5.60c   -2.0000
iter:  79 17:52:19   -10.713640c -4.70  -5.11c   -2.0000
iter:  80 17:52:34   -10.713640c -5.55  -5.54c   -2.0000
iter:  81 17:52:50   -10.713640c -6.44c -5.73c   -2.0000

Occupied states converged after 534 KS and 851 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  17:52:52  -17.347465     7.2e+01
iter:   2  17:52:54  -17.485353     1.2e+01
iter:   3  17:52:56  -17.499833     9.9e+00
iter:   4  17:52:59  -17.468527     8.1e+01
iter:   5  17:53:01  -17.171397     8.3e+02
iter:   6  17:53:03  -17.500977     1.1e+01
iter:   7  17:53:06  -17.507572     3.1e+00
iter:   8  17:53:08  -17.503840     1.5e+01
iter:   9  17:53:10  -17.474727     8.2e+01
iter:  10  17:53:12  -17.503038     6.7e+00
iter:  11  17:53:15  -17.506152     2.4e+00
iter:  12  17:53:17  -17.505673     1.4e+00
iter:  13  17:53:19  -17.454861     1.2e+02
iter:  14  17:53:21  -17.501099     7.2e+00
iter:  15  17:53:24  -17.504069     5.5e-01
iter:  16  17:53:26  -17.501743     5.0e+00
iter:  17  17:53:28  -17.498294     1.1e+01
iter:  18  17:53:30  -17.489918     2.8e+01
iter:  19  17:53:33  -17.501016     8.4e-01
iter:  20  17:53:35  -17.501537     1.7e-01
iter:  21  17:53:37  -17.501484     2.6e-01
iter:  22  17:53:39  -17.497794     8.6e+00
iter:  23  17:53:42  -17.500222     6.5e-01
iter:  24  17:53:44  -17.500090     1.9e-01
iter:  25  17:53:46  -17.498455     2.8e+00
iter:  26  17:53:48  -17.498367     2.0e+00
iter:  27  17:53:51  -17.499036     3.9e-01
iter:  28  17:53:53  -17.499095     1.8e-01
iter:  29  17:53:55  -17.498934     6.0e-01
iter:  30  17:53:58  -17.498956     3.2e-01
iter:  31  17:54:00  -17.498560     9.6e-01
iter:  32  17:54:02  -17.498750     1.9e-01
iter:  33  17:54:04  -17.498797     7.0e-02
iter:  34  17:54:07  -17.498308     1.1e+00
iter:  35  17:54:09  -17.498682     3.9e-02
iter:  36  17:54:11  -17.498612     1.9e-01
iter:  37  17:54:13  -17.498465     2.9e-01
iter:  38  17:54:16  -17.498524     2.6e-02
iter:  39  17:54:18  -17.498504     4.0e-02
iter:  40  17:54:20  -17.498220     5.1e-01
iter:  41  17:54:22  -17.497547     1.9e+00
iter:  42  17:54:25  -17.498274     8.6e-02
iter:  43  17:54:27  -17.498315     3.6e-02
iter:  44  17:54:29  -17.498211     2.6e-01
iter:  45  17:54:31  -17.498137     2.7e-01
iter:  46  17:54:34  -17.497444     1.7e+00
iter:  47  17:54:36  -17.498062     6.6e-02
iter:  48  17:54:38  -17.498083     1.5e-02
iter:  49  17:54:40  -17.498011     2.5e-02
iter:  50  17:54:43  -17.497890     1.5e-01
iter:  51  17:54:45  -17.497522     7.8e-01
iter:  52  17:54:47  -17.497838     1.5e-02
iter:  53  17:54:49  -17.497851     8.6e-03
iter:  54  17:54:52  -17.497815     6.2e-02
iter:  55  17:54:54  -17.497619     4.6e-01
iter:  56  17:54:56  -17.497670     1.4e-01
iter:  57  17:54:59  -17.497623     2.1e-02
iter:  58  17:55:01  -17.497317     4.0e-01
iter:  59  17:55:03  -17.497114     3.8e-01
iter:  60  17:55:05  -17.497110     1.5e-01
iter:  61  17:55:08  -17.496657     1.9e-01
iter:  62  17:55:10  -17.496094     6.3e-01
iter:  63  17:55:12  -17.495898     6.9e-01
iter:  64  17:55:14  -17.492195     2.2e+00
iter:  65  17:55:17  -17.485004     9.1e+00
iter:  66  17:55:19  -17.472243     2.9e+01
iter:  67  17:55:21  -17.452359     7.0e+01
iter:  68  17:55:23  -17.426070     1.3e+02
iter:  69  17:55:26  -17.462540     2.4e+01
iter:  70  17:55:28  -17.451828     3.0e+01
iter:  71  17:55:30  -17.452412     6.4e+01
iter:  72  17:55:32  -17.453061     7.2e+01
iter:  73  17:55:35  -17.431336     1.2e+02
iter:  74  17:55:37  -17.471182     1.6e+01
iter:  75  17:55:39  -17.464837     2.9e+01
iter:  76  17:55:41  -17.441766     7.7e+01
iter:  77  17:55:44  -17.428527     8.3e+01
iter:  78  17:55:46  -17.443012     1.7e+01
iter:  79  17:55:48  -17.447010     1.0e+01
iter:  80  17:55:51  -17.419944     6.0e+01
iter:  81  17:55:53  -17.408192     6.9e+01
iter:  82  17:55:55  -17.429002     9.6e+00
iter:  83  17:55:57  -17.426500     3.1e+00
iter:  84  17:56:00  -17.417152     8.8e+00
iter:  85  17:56:02  -17.363109     1.1e+02
iter:  86  17:56:04  -17.402931     4.1e+00
iter:  87  17:56:06  -17.405532     1.8e-01
iter:  88  17:56:09  -17.401380     3.8e+00
iter:  89  17:56:11  -17.396225     4.4e+00
iter:  90  17:56:13  -17.279421     3.1e+02
iter:  91  17:56:15  -17.386704     8.7e+00
iter:  92  17:56:18  -17.390024     4.3e-01
iter:  93  17:56:20  -17.386209     8.0e+00
iter:  94  17:56:22  -17.383523     9.5e+00
iter:  95  17:56:24  -17.361916     5.8e+01
iter:  96  17:56:27  -17.377168     2.3e+00
iter:  97  17:56:29  -17.378465     5.5e-01
iter:  98  17:56:31  -17.375698     6.4e+00
iter:  99  17:56:33  -17.374395     5.2e+00
iter: 100  17:56:36  -17.373133     4.3e+00
iter: 101  17:56:38  -17.339422     8.4e+01
iter: 102  17:56:40  -17.370168     9.1e-01
iter: 103  17:56:42  -17.370775     1.2e-01
iter: 104  17:56:45  -17.369461     1.4e+00
iter: 105  17:56:47  -17.360372     2.0e+01
iter: 106  17:56:49  -17.366312     3.0e+00
iter: 107  17:56:51  -17.366039     3.0e-01
iter: 108  17:56:54  -17.363700     1.4e+00
iter: 109  17:56:56  -17.356763     1.2e+01
iter: 110  17:56:58  -17.357528     1.6e+00
iter: 111  17:57:00  -17.357575     3.9e-01
iter: 112  17:57:03  -17.356742     6.4e-01
iter: 113  17:57:05  -17.349906     1.6e+01
iter: 114  17:57:07  -17.355251     9.2e-01
iter: 115  17:57:09  -17.355362     1.5e-01
iter: 116  17:57:12  -17.354765     7.8e-01
iter: 117  17:57:14  -17.353039     3.5e+00
iter: 118  17:57:16  -17.352629     2.0e+00
iter: 119  17:57:19  -17.353098     1.6e-01
iter: 120  17:57:21  -17.352538     8.2e-01
iter: 121  17:57:23  -17.351788     6.7e-01
iter: 122  17:57:25  -17.346820     1.1e+01
iter: 123  17:57:28  -17.350810     4.3e-01
iter: 124  17:57:30  -17.350859     1.1e-01
iter: 125  17:57:32  -17.349559     1.8e+00
iter: 126  17:57:34  -17.348212     2.4e+00
iter: 127  17:57:37  -17.339494     2.1e+01
iter: 128  17:57:39  -17.344913     6.1e-01
iter: 129  17:57:41  -17.344468     2.6e-01
iter: 130  17:57:43  -17.342153     1.6e+00
iter: 131  17:57:46  -17.335550     1.0e+01
iter: 132  17:57:48  -17.333612     5.3e+00
iter: 133  17:57:50  -17.326990     3.5e+00
iter: 134  17:57:52  -17.317471     5.6e+00
iter: 135  17:57:55  -17.314254     3.3e+00
iter: 136  17:57:57  -17.286104     5.3e+01
iter: 137  17:57:59  -17.302762     3.1e+00
iter: 138  17:58:01  -17.304108     3.2e+00
iter: 139  17:58:04  -17.275890     6.8e+01
iter: 140  17:58:06  -17.297623     4.0e+00
iter: 141  17:58:08  -17.293864     2.2e+00
iter: 142  17:58:10  -17.264522     2.4e+01
iter: 143  17:58:13  -17.250780     2.6e+01
iter: 144  17:58:15  -17.163462     2.1e+02
iter: 145  17:58:17  -17.249361     2.2e+00
iter: 146  17:58:20  -17.249724     2.1e-01
iter: 147  17:58:22  -17.241430     6.5e+00
iter: 148  17:58:24  -17.236668     4.9e+00
iter: 149  17:58:26  -17.173172     1.3e+02
iter: 150  17:58:29  -17.223077     3.0e+00
iter: 151  17:58:31  -17.224307     2.3e-01
iter: 152  17:58:33  -17.218830     3.7e+00
iter: 153  17:58:35  -17.207994     1.6e+01
iter: 154  17:58:38  -17.206744     2.0e+00
iter: 155  17:58:40  -17.206078     4.6e-01
iter: 156  17:58:42  -17.201090     7.6e-01
iter: 157  17:58:44  -17.187376     1.6e+01
iter: 158  17:58:47  -17.185821     5.1e+00
iter: 159  17:58:49  -17.185596     7.5e-01
iter: 160  17:58:51  -17.182898     2.3e+00
iter: 161  17:58:53  -17.174584     2.8e+00
iter: 162  17:58:56  -17.155763     2.8e+01
iter: 163  17:58:58  -17.169697     7.1e-01
iter: 164  17:59:00  -17.169808     4.2e-02
iter: 165  17:59:02  -17.166714     6.4e-01
iter: 166  17:59:05  -17.163925     1.2e+00
iter: 167  17:59:07  -17.158239     3.1e+00
iter: 168  17:59:09  -17.159724     3.7e-02
iter: 169  17:59:11  -17.159689     1.3e-01
iter: 170  17:59:14  -17.158279     2.9e-01
iter: 171  17:59:16  -17.155165     3.2e+00
iter: 172  17:59:18  -17.155222     4.9e-02
iter: 173  17:59:21  -17.155224     4.3e-02
iter: 174  17:59:23  -17.154325     2.9e-01
iter: 175  17:59:25  -17.151520     2.6e+00
iter: 176  17:59:27  -17.152270     1.6e-01
iter: 177  17:59:29  -17.151829     4.0e-02
iter: 178  17:59:32  -17.150485     1.8e-01
iter: 179  17:59:34  -17.148970     3.9e-01
iter: 180  17:59:36  -17.146871     7.4e-01
iter: 181  17:59:39  -17.147850     1.4e-02
iter: 182  17:59:41  -17.147923     5.3e-03
iter: 183  17:59:43  -17.147657     2.1e-02
iter: 184  17:59:45  -17.147009     4.4e-01
iter: 185  17:59:48  -17.147077     3.9e-02
iter: 186  17:59:50  -17.146908     3.1e-03
iter: 187  17:59:52  -17.146465     4.0e-02
iter: 188  17:59:54  -17.145964     6.2e-02
iter: 189  17:59:57  -17.144518     7.9e-01
iter: 190  17:59:59  -17.145144     1.1e-02
iter: 191  18:00:01  -17.145150     2.7e-03
iter: 192  18:00:03  -17.144890     2.2e-02
iter: 193  18:00:06  -17.144577     2.6e-02
iter: 194  18:00:08  -17.143249     1.7e+00
iter: 195  18:00:10  -17.143702     4.5e-02
iter: 196  18:00:13  -17.143693     1.5e-03
iter: 197  18:00:15  -17.143501     2.7e-02
iter: 198  18:00:17  -17.143354     4.2e-02
iter: 199  18:00:19  -17.143128     1.9e-02
iter: 200  18:00:22  -17.143051     2.5e-03
iter: 201  18:00:24  -17.142896     2.9e-02
iter: 202  18:00:26  -17.142822     2.1e-01
iter: 203  18:00:28  -17.142913     5.1e-03
iter: 204  18:00:31  -17.142917     2.7e-04

Unoccupied orbitals converged after 204 iterations

Converged after 81 iterations.

Dipole moment: (0.000014, 0.000005, -0.075060) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.721935)
   1 C  ( 0.000000,  0.000000,  0.068646)
   2 H  ( 0.000000,  0.000000, -0.048440)
   3 H  ( 0.000000,  0.000000, -0.048439)

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

Kinetic:         +7.234186
Potential:       -9.503663
External:        +0.000000
XC:             -12.518477
Entropy (-ST):   +0.000000
Local:           +0.337323
SIC:             +3.736991
--------------------------
Free energy:    -10.713640
Extrapolated:   -10.713640

Spin contamination: 0.138918 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -39.29251    1.00000    -41.06165    1.00000
    1    -26.69234    1.00000    -27.45637    1.00000
    2    -23.08793    1.00000    -24.91397    1.00000
    3    -21.96140    1.00000    -23.92511    1.00000
    4    -21.02181    1.00000    -22.88507    1.00000
    5    -10.45413    0.00000    -19.44926    1.00000
    6     -7.02386    0.00000     -2.74231    1.00000
    7     -1.57179    0.00000     -7.14868    0.00000
    8     -0.68406    0.00000     -2.36196    0.00000
    9     -0.42566    0.00000     -1.41064    0.00000
   10      0.07036    0.00000     -0.92380    0.00000
   11      0.39301    0.00000     -0.61550    0.00000
   12      0.60531    0.00000     -0.33644    0.00000
   13      0.61532    0.00000     -0.24234    0.00000
   14      0.65579    0.00000     -0.12174    0.00000
   15      0.69370    0.00000     -0.11381    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    -29.28890    1.00000    4    -32.92383    1.00000
    0    -27.21310    1.00000    0    -26.21120    1.00000
    4    -27.21297    1.00000    3    -26.11406    1.00000
    2    -24.17052    1.00000    5    -26.11381    1.00000
    1    -24.17051    1.00000    2    -24.12671    1.00000
    5    -10.40611    0.00000    1    -24.12661    1.00000
    6     -7.00341    0.00000    7     -6.73680    0.00000
    7     -0.92382    0.00000    6     -2.81751    1.00000
   11     -0.19684    0.00000    8     -2.24814    0.00000
   15     -0.06168    0.00000    9     -1.44418    0.00000
   10      0.06827    0.00000   10     -1.06270    0.00000
    8      0.10313    0.00000   11     -0.51652    0.00000
   12      0.16220    0.00000   15     -0.36604    0.00000
    9      0.28000    0.00000   12     -0.33813    0.00000
   13      0.40650    0.00000   13     -0.33520    0.00000
   14      0.44576    0.00000   14     -0.22720    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.788215 -10.174418  -0.386203    1.000  1.000
band:   1    9.152361  -9.449363  -0.297002    1.000  1.000
band:   2    9.152375  -9.449371  -0.296996    1.000  1.000
band:   3   12.185083 -12.643094  -0.458011    1.000  1.000
band:   4    9.788199 -10.174405  -0.386206    1.000  1.000
---------------------------------------------------------
Total       50.066232 -51.890651  -1.824418


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.460238 -11.848179  -0.387941    1.000  1.000
band:   1    9.872150 -10.005605  -0.133455    1.000  1.000
band:   2    9.872160 -10.005610  -0.133450    1.000  1.000
band:   3   10.753678 -11.110410  -0.356732    1.000  1.000
band:   4   11.442216 -11.681183  -0.238966    1.000  1.000
band:   5   10.751715 -11.108507  -0.356791    1.000  1.000
band:   6    2.027763  -2.333001  -0.305237    1.000  1.000
---------------------------------------------------------
Total       66.179921 -68.092494  -1.912573


Fermi level: inf

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

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            3.618     0.006   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:                           0.137     0.137   0.0% |
 Hartree integrate/restrict:            0.175     0.175   0.0% |
 Initialize Hamiltonian:                0.004     0.004   0.0% |
 Poisson:                               0.555     0.010   0.0% |
  Communicate from 1D:                  0.094     0.094   0.0% |
  Communicate from 2D:                  0.091     0.091   0.0% |
  Communicate to 1D:                    0.108     0.108   0.0% |
  Communicate to 2D:                    0.113     0.113   0.0% |
  FFT 1D:                               0.053     0.053   0.0% |
  FFT 2D:                               0.085     0.085   0.0% |
 XC 3D grid:                            2.716     2.716   0.0% |
 vbar:                                  0.026     0.026   0.0% |
LCAO initialization:                    3.028     2.361   0.0% |
 LCAO eigensolver:                      0.508     0.000   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.013     0.013   0.0% |
  Distribute overlap matrix:            0.283     0.283   0.0% |
  Orbital Layouts:                      0.207     0.207   0.0% |
  Potential matrix:                     0.003     0.003   0.0% |
  Sum over cells:                       0.001     0.001   0.0% |
 LCAO to grid:                          0.082     0.082   0.0% |
 Set positions (LCAO WFS):              0.077     0.060   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:                           0.000     0.000   0.0% |
SCF-cycle:                          18343.856     5.184   0.0% |
 Apply hamiltonian:                     0.380     0.380   0.0% |
 Direct Minimisation step:          18321.869   138.330   0.7% |
  Get Search Direction:              1070.106  1070.106   5.8% |-|
  Gradient unoccupied orbitals:       117.241    43.777   0.2% |
   Apply hamiltonian:                  49.015    49.015   0.3% |
   Orthonormalize:                     24.448     0.083   0.0% |
    calc_s_matrix:                      5.342     5.342   0.0% |
    inverse-cholesky:                   1.866     1.866   0.0% |
    projections:                        0.042     0.042   0.0% |
    rotate_psi_s:                      17.116    17.116   0.1% |
  Inner loop:                       16979.568   207.823   1.1% |
   Density:                             0.808     0.000   0.0% |
    Atomic density matrices:            0.111     0.111   0.0% |
    Mix:                                0.569     0.569   0.0% |
    Multipole moments:                  0.068     0.068   0.0% |
    Pseudo density:                     0.061     0.061   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Energy and gradients:            14444.736    44.589   0.2% |
    KS e/g grid calculations:         832.454    19.883   0.1% |
     Apply hamiltonian:               812.570   812.570   4.4% |-|
    SIC e/g grid calculations:      13461.781    49.929   0.3% |
     Get Pseudo Potential:          11659.482 11659.482  63.0% |------------------------|
     PAW:                            1752.370  1752.370   9.5% |---|
    Unitary gradients:                105.912   105.912   0.6% |
   Hamiltonian:                         9.196     0.017   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:                        0.354     0.354   0.0% |
    Hartree integrate/restrict:         0.259     0.259   0.0% |
    New Kinetic Energy:                 1.337     1.337   0.0% |
    Poisson:                            1.279     0.081   0.0% |
     Communicate from 1D:               0.241     0.241   0.0% |
     Communicate from 2D:               0.181     0.181   0.0% |
     Communicate to 1D:                 0.210     0.210   0.0% |
     Communicate to 2D:                 0.268     0.268   0.0% |
     FFT 1D:                            0.109     0.109   0.0% |
     FFT 2D:                            0.190     0.190   0.0% |
    XC 3D grid:                         5.939     5.939   0.0% |
    vbar:                               0.011     0.011   0.0% |
   Unitary matrix:                      0.600     0.600   0.0% |
   Update Kohn-Sham energy:          2316.404     0.030   0.0% |
    Density:                          185.662     0.017   0.0% |
     Atomic density matrices:          29.538    29.538   0.2% |
     Mix:                             129.453   129.453   0.7% |
     Multipole moments:                 7.958     7.958   0.0% |
     Pseudo density:                   18.696    18.682   0.1% |
      Symmetrize density:               0.014     0.014   0.0% |
    Hamiltonian:                     2130.712     1.428   0.0% |
     Atomic:                            0.192     0.189   0.0% |
      XC Correction:                    0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:     0.257     0.257   0.0% |
     Communicate:                      72.024    72.024   0.4% |
     Hartree integrate/restrict:       63.282    63.282   0.3% |
     New Kinetic Energy:              317.878   317.878   1.7% ||
     Poisson:                         301.593    19.286   0.1% |
      Communicate from 1D:             50.902    50.902   0.3% |
      Communicate from 2D:             47.889    47.889   0.3% |
      Communicate to 1D:               45.352    45.352   0.2% |
      Communicate to 2D:               64.058    64.058   0.3% |
      FFT 1D:                          26.131    26.131   0.1% |
      FFT 2D:                          47.974    47.974   0.3% |
     XC 3D grid:                     1369.189  1369.189   7.4% |--|
     vbar:                              4.870     4.870   0.0% |
   projections:                         0.000     0.000   0.0% |
  Orthonormalize:                      16.624     0.032   0.0% |
   calc_s_matrix:                       2.715     2.715   0.0% |
   inverse-cholesky:                    6.007     6.007   0.0% |
   projections:                         0.014     0.014   0.0% |
   rotate_psi_s:                        7.856     7.856   0.0% |
 Inner loop:                           11.744     1.075   0.0% |
  Energy and gradients:                 8.632     0.063   0.0% |
   KS e/g grid calculations:            0.399     0.026   0.0% |
    Apply hamiltonian:                  0.373     0.373   0.0% |
   SIC e/g grid calculations:           8.102     0.136   0.0% |
    Get Pseudo Potential:               5.821     5.821   0.0% |
    PAW:                                2.145     2.145   0.0% |
   Unitary gradients:                   0.069     0.069   0.0% |
  Unitary matrix:                       0.001     0.001   0.0% |
  Update Kohn-Sham energy:              2.036     0.000   0.0% |
   Density:                             0.183     0.000   0.0% |
    Atomic density matrices:            0.038     0.038   0.0% |
    Mix:                                0.104     0.104   0.0% |
    Multipole moments:                  0.000     0.000   0.0% |
    Pseudo density:                     0.041     0.041   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Hamiltonian:                         1.853     0.004   0.0% |
    Atomic:                             0.000     0.000   0.0% |
     XC Correction:                     0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:      0.000     0.000   0.0% |
    Communicate:                        0.058     0.058   0.0% |
    Hartree integrate/restrict:         0.072     0.072   0.0% |
    New Kinetic Energy:                 0.139     0.139   0.0% |
    Poisson:                            0.275     0.015   0.0% |
     Communicate from 1D:               0.045     0.045   0.0% |
     Communicate from 2D:               0.045     0.045   0.0% |
     Communicate to 1D:                 0.041     0.041   0.0% |
     Communicate to 2D:                 0.052     0.052   0.0% |
     FFT 1D:                            0.026     0.026   0.0% |
     FFT 2D:                            0.050     0.050   0.0% |
    XC 3D grid:                         1.288     1.288   0.0% |
    vbar:                               0.017     0.017   0.0% |
 Orthonormalize:                        0.473     0.000   0.0% |
  Orthonormalize:                       0.473     0.000   0.0% |
   calc_s_matrix:                       0.049     0.049   0.0% |
   inverse-cholesky:                    0.309     0.309   0.0% |
   projections:                         0.000     0.000   0.0% |
   rotate_psi_s:                        0.115     0.115   0.0% |
 SIC e/g grid calculations:             4.206     0.103   0.0% |
  Get Pseudo Potential:                 3.087     3.087   0.0% |
  PAW:                                  1.016     1.016   0.0% |
Set symmetry:                           0.000     0.000   0.0% |
Other:                                144.489   144.489   0.8% |
--------------------------------------------------------------
Total:                                        18494.991 100.0%

Memory usage: 2.06 GiB
Date: Sat Aug 26 18:00:51 2023
