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

User:   aes38@compute-52
Date:   Mon Sep 25 23:54:54 2023
Arch:   x86_64
Pid:    3235148
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/sicfromreal/fifthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (7a0e975e9f)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/formaldehyde/Real/fifthext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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: 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: 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: 235.28 MiB
  Calculator: 30.14 MiB
    Density: 10.96 MiB
      Arrays: 10.90 MiB
      Localized functions: 0.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.10 MiB
      Arrays: 8.10 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 11.07 MiB
      Arrays psit_nG: 9.57 MiB
      Eigensolver: 1.50 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 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: False,
                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: False,
                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: 296.96 MiB
  Calculator: 41.20 MiB
    Density: 10.96 MiB
      Arrays: 10.90 MiB
      Localized functions: 0.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.10 MiB
      Arrays: 8.10 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 22.14 MiB
      Arrays psit_nG: 19.14 MiB
      Eigensolver: 2.99 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 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:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

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

Initialize ...

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

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

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

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 296.96 MiB
  Calculator: 41.20 MiB
    Density: 10.96 MiB
      Arrays: 10.90 MiB
      Localized functions: 0.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.10 MiB
      Arrays: 8.10 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 22.14 MiB
      Arrays psit_nG: 19.14 MiB
      Eigensolver: 2.99 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 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         iter
                         energy  eigst   dens             inner loop
iter:   1 00:00:11    -8.364352  +1.84  -14.55c   +0.0000          24
iter:   2 00:07:49    -9.379926  +1.47  -1.91    -0.0000         123
iter:   3 00:08:45   -10.923707  +1.06  -2.04    +0.0000          34
iter:   4 00:13:45   -11.442773  +1.14  -1.95    +0.0000          32
iter:   5 00:15:30   -10.621032  +2.12  -14.83c   +0.0000          27
iter:   6 00:16:21    -9.035554  +1.68  -15.36c   -0.0000          18
iter:   7 00:17:15    -9.961357  +1.96  -15.33c   +0.0000          20
iter:   8 00:18:26    -8.732200  +2.51  -15.36c   -0.0000          18
iter:   9 00:20:03   -11.625927  +2.13  -15.12c   +0.0000          21
iter:  10 00:21:02    -9.335080  +1.96  -15.19c   -0.0000          24
iter:  11 00:22:15    -9.827462  +1.90  -15.40c   -0.0000          19
iter:  12 00:23:05   -10.149140  +2.46  -15.28c   +0.0000          18
iter:  13 00:23:56    -9.322321  +2.49  -15.35c   -0.0000          17
iter:  14 00:24:50   -10.433941  +1.73  -15.16c   -0.0000          20
iter:  15 00:25:44   -10.165799  +1.35  -15.04c   +0.0000          20
iter:  16 00:26:40   -10.281022  +1.59  -15.13c   +0.0000          21
iter:  17 00:27:53   -10.441819  +2.10  -15.07c   -0.0000          19
iter:  18 00:28:47    -9.344938  +2.30  -15.23c   -0.0000          20
iter:  19 00:29:36    -9.055086  +2.54  -15.22c   +0.0000          17
iter:  20 00:30:25    -8.752408  +2.52  -15.30c   +0.0000          17
iter:  21 00:32:00    -5.899320  +3.04  -15.41c   +0.0000          19
iter:  22 00:36:02    -0.185942  +3.36  -15.19c   +0.0000          22
iter:  23 00:37:04    25.814609  +3.93  -15.30c   +0.0000          25
iter:  24 00:37:48    72.652287  +4.29  -15.05c   +0.0000          13
iter:  25 00:42:53    -4.619512  +2.52  -1.97    +0.0000          53
iter:  26 00:44:32   -10.405908  +2.57  -15.05c   +0.0000          25
iter:  27 00:45:54    -7.014745  +2.64  -15.38c   -0.0000          24
iter:  28 00:46:47    -9.987469  +2.35  -15.41c   -0.0000          20
iter:  29 00:48:07   -10.287625  +2.14  -15.37c   +0.0000          24
iter:  30 00:49:00   -11.097789  +2.40  -15.18c   -0.0000          19
iter:  31 00:49:57    -4.644645  +2.86  -15.03c   -0.0000          21
iter:  32 00:50:56    -7.723905  +2.74  -15.29c   +0.0000          24
iter:  33 00:51:52    -9.959906  +2.35  -15.46c   +0.0000          21
iter:  34 00:52:43    -7.245198  +2.75  -15.24c   +0.0000          18
iter:  35 00:54:40    -9.011483  +2.52  -15.26c   -0.0000          19
iter:  36 00:55:28     8.757694  +3.64  -15.39c   -0.0000          16
iter:  37 00:59:44    -8.012844  +2.47  -14.82c   +0.0000          24
iter:  38 01:02:44     7.133536  +3.61  -15.48c   +0.0000          19
iter:  39 01:05:28    -1.632150  +3.15  -15.29c   -0.0000          22
iter:  40 01:06:24    -8.407712  +2.58  -15.07c   -0.0000          21
iter:  41 01:07:18    -1.530564  +3.36  -15.36c   +0.0000          20
iter:  42 01:08:15    17.261483  +3.80  -14.97c   -0.0000          22
iter:  43 01:09:22    77.859487  +4.32  -15.19c   -0.0000          28
iter:  44 01:14:05    62.864485  +3.87  -15.04c   -0.0000          60
iter:  45 01:15:55    48.391646  +4.04  -14.83c   +0.0000          26
iter:  46 01:24:18   -16.519790  +1.48  -3.67    +0.0000         130
iter:  47 01:28:24   -17.094015  +1.62  -3.28    +0.0000         126
iter:  48 01:32:42   -18.180537  +0.90  -5.67c   +0.0000          65
iter:  49 01:34:33   -18.380293  +0.63  -5.81c   +0.0000          58
iter:  50 01:36:22   -18.448598  +0.43  -6.30c   +0.0000          57
iter:  51 01:38:14   -18.448472  +1.24  -4.68c   +0.0000          58
iter:  52 01:39:48   -18.414702  +1.44  -5.79c   +0.0000          49
iter:  53 01:41:15   -18.526851  -0.12  -5.31c   +0.0000          44
iter:  54 01:42:24   -18.531879  -1.49  -5.19c   +0.0000          35
iter:  55 01:43:38   -18.533736  -0.57  -6.03c   +0.0000          39
iter:  56 01:44:56   -18.535158c -1.09  -5.79c   +0.0000          40
iter:  57 01:45:38   -18.535175c -1.00  -6.35c   +0.0000          22
iter:  58 01:46:06   -18.535537c -1.63  -5.86c   +0.0000          13
iter:  59 01:46:43   -18.535677c -3.20  -5.71c   +0.0000          20
iter:  60 01:47:01   -18.535688c -3.10  -6.38c   +0.0000           9
iter:  61 01:47:36   -18.535680c -2.40  -5.59c   +0.0000          17
iter:  62 01:47:51   -18.535696c -3.40  -7.05c   +0.0000           7
iter:  63 01:48:06   -18.535698c -4.33  -6.40c   +0.0000           7
iter:  64 01:48:20   -18.535698c -4.74  -6.07c   +0.0000           6
iter:  65 01:48:35   -18.535698c -4.91  -6.88c   +0.0000           7
iter:  66 01:48:48   -18.535698c -5.49  -6.54c   +0.0000           6
iter:  67 01:49:00   -18.535698c -5.12  -6.82c   +0.0000           6
iter:  68 01:49:13   -18.535698c -6.13c -6.67c   +0.0000           6

Occupied states converged after 459 KS and 640 SIC e/g evaluations
Unoccupied states are not converged.

Converged after 68 iterations.

Dipole moment: (-0.000004, 0.000001, -0.569783) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000,  0.000030)
   1 C  ( 0.000000,  0.000000, -0.000012)
   2 H  ( 0.000000,  0.000000, -0.000001)
   3 H  ( 0.000000,  0.000000, -0.000002)

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

Kinetic:        +11.843017
Potential:      -15.148047
External:        +0.000000
XC:             -19.153905
Entropy (-ST):   +0.000000
Local:           +0.356031
SIC:             +3.567207
--------------------------
Free energy:    -18.535698
Extrapolated:   -18.535698

Spin contamination: 0.017042 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.32428    1.00000    -33.32438    1.00000
    1    -22.70525    1.00000    -22.70537    1.00000
    2    -18.92598    1.00000    -18.92609    1.00000
    3    -17.61828    1.00000    -17.61834    1.00000
    4    -16.24574    1.00000    -16.24543    1.00000
    5    -12.64248    1.00000    -12.64283    1.00000
    6     -1.45122    0.00000     -2.57354    0.00000
    7      0.16673    0.00000     -0.33728    0.00000
    8      0.54747    0.00000      0.41645    0.00000
    9      0.73630    0.00000      0.47214    0.00000
   10      0.79539    0.00000      0.50189    0.00000
   11      0.90413    0.00000      0.65871    0.00000
   12      1.01750    0.00000      0.81982    0.00000
   13      1.20993    0.00000      0.90966    0.00000
   14     13.13209    0.00000      0.98546    0.00000
   15    118.04190    0.00000      0.99517    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
    0    -22.10199    1.00000    5    -22.10020    1.00000
    4    -22.09668    1.00000    4    -22.09601    1.00000
    5    -19.90621    1.00000    2    -19.90626    1.00000
    2    -19.90617    1.00000    1    -19.90624    1.00000
    3    -18.72570    1.00000    3    -18.72702    1.00000
    1    -18.72526    1.00000    0    -18.72670    1.00000
   14      1.65835    0.00000    6     -2.52403    0.00000
   11      3.09478    0.00000    7     -0.22906    0.00000
   15      5.95243    0.00000    9      0.50070    0.00000
    8      7.28484    0.00000   14      0.56706    0.00000
   10      7.95736    0.00000    8      0.60677    0.00000
    6      8.65326    0.00000   10      0.64143    0.00000
   13     12.15894    0.00000   15      0.79893    0.00000
   12     18.86308    0.00000   13      0.80538    0.00000
    9     30.52775    0.00000   11      0.83508    0.00000
    7     38.94943    0.00000   12      0.84621    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.659827 -10.018679  -0.358852    1.000  1.000
band:   1   10.746486 -11.147685  -0.401199    1.000  1.000
band:   2    9.591123  -9.722797  -0.131675    1.000  1.000
band:   3   10.746901 -11.148104  -0.401202    1.000  1.000
band:   4    9.658618 -10.017602  -0.358984    1.000  1.000
band:   5    9.591133  -9.722806  -0.131673    1.000  1.000
---------------------------------------------------------
Total       59.994088 -61.777673  -1.783585


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.747283 -11.148473  -0.401191    1.000  1.000
band:   1    9.591120  -9.722789  -0.131669    1.000  1.000
band:   2    9.591125  -9.722793  -0.131668    1.000  1.000
band:   3   10.747687 -11.148869  -0.401183    1.000  1.000
band:   4    9.658330 -10.017340  -0.359010    1.000  1.000
band:   5    9.659281 -10.018182  -0.358901    1.000  1.000
---------------------------------------------------------
Total       59.994825 -61.778447  -1.783622


Fermi level: inf

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

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            0.444     0.001   0.0% |
 Atomic:                                0.000     0.000   0.0% |
  XC Correction:                        0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:         0.001     0.001   0.0% |
 Communicate:                           0.038     0.038   0.0% |
 Hartree integrate/restrict:            0.017     0.017   0.0% |
 Initialize Hamiltonian:                0.001     0.001   0.0% |
 Poisson:                               0.110     0.003   0.0% |
  Communicate from 1D:                  0.026     0.026   0.0% |
  Communicate from 2D:                  0.019     0.019   0.0% |
  Communicate to 1D:                    0.021     0.021   0.0% |
  Communicate to 2D:                    0.021     0.021   0.0% |
  FFT 1D:                               0.006     0.006   0.0% |
  FFT 2D:                               0.014     0.014   0.0% |
 XC 3D grid:                            0.274     0.274   0.0% |
 vbar:                                  0.002     0.002   0.0% |
LCAO initialization:                    1.019     0.892   0.0% |
 LCAO eigensolver:                      0.116     0.000   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.090     0.090   0.0% |
  Orbital Layouts:                      0.026     0.026   0.0% |
  Potential matrix:                     0.000     0.000   0.0% |
  Sum over cells:                       0.001     0.001   0.0% |
 LCAO to grid:                          0.007     0.007   0.0% |
 Set positions (LCAO WFS):              0.004     0.001   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:                               0.001     0.001   0.0% |
  mktci:                                0.001     0.001   0.0% |
Redistribute:                           0.000     0.000   0.0% |
SCF-cycle:                           6854.076     6.164   0.1% |
 Apply hamiltonian:                     0.079     0.079   0.0% |
 Density:                               0.024     0.000   0.0% |
  Atomic density matrices:              0.002     0.002   0.0% |
  Mix:                                  0.017     0.017   0.0% |
  Multipole moments:                    0.000     0.000   0.0% |
  Pseudo density:                       0.005     0.005   0.0% |
   Symmetrize density:                  0.000     0.000   0.0% |
 Direct Minimisation step:           6845.833    15.687   0.2% |
  Get Search Direction:                26.489    26.489   0.4% |
  Inner loop:                        6800.766   132.648   1.9% ||
   Density:                             2.880     0.002   0.0% |
    Atomic density matrices:            0.571     0.571   0.0% |
    Mix:                                1.628     1.628   0.0% |
    Multipole moments:                  0.025     0.025   0.0% |
    Pseudo density:                     0.654     0.652   0.0% |
     Symmetrize density:                0.002     0.002   0.0% |
   Energy and gradients:             5508.432    44.484   0.6% |
    KS e/g grid calculations:         156.031    19.172   0.3% |
     Apply hamiltonian:               136.859   136.859   2.0% ||
    SIC e/g grid calculations:       5271.931    53.265   0.8% |
     Get Pseudo Potential:           2962.765  2962.765  43.2% |----------------|
     PAW:                            2255.901  2255.901  32.9% |------------|
    Unitary gradients:                 35.986    35.986   0.5% |
   Hamiltonian:                        44.020     0.103   0.0% |
    Atomic:                             0.019     0.018   0.0% |
     XC Correction:                     0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:      0.031     0.031   0.0% |
    Communicate:                        3.376     3.376   0.0% |
    Hartree integrate/restrict:         1.552     1.552   0.0% |
    New Kinetic Energy:                 2.064     2.064   0.0% |
    Poisson:                            8.892     0.290   0.0% |
     Communicate from 1D:               1.998     1.998   0.0% |
     Communicate from 2D:               1.587     1.587   0.0% |
     Communicate to 1D:                 1.571     1.571   0.0% |
     Communicate to 2D:                 1.963     1.963   0.0% |
     FFT 1D:                            0.578     0.578   0.0% |
     FFT 2D:                            0.906     0.906   0.0% |
    XC 3D grid:                        27.798    27.798   0.4% |
    vbar:                               0.186     0.186   0.0% |
   Unitary matrix:                      1.249     1.249   0.0% |
   Update Kohn-Sham energy:          1111.527     0.105   0.0% |
    Density:                           66.075     0.054   0.0% |
     Atomic density matrices:          11.736    11.736   0.2% |
     Mix:                              38.708    38.708   0.6% |
     Multipole moments:                 0.403     0.403   0.0% |
     Pseudo density:                   15.173    15.128   0.2% |
      Symmetrize density:               0.046     0.046   0.0% |
    Hamiltonian:                     1045.347     2.475   0.0% |
     Atomic:                            0.446     0.439   0.0% |
      XC Correction:                    0.007     0.007   0.0% |
     Calculate atomic Hamiltonians:     0.721     0.721   0.0% |
     Communicate:                      81.564    81.564   1.2% |
     Hartree integrate/restrict:       37.321    37.321   0.5% |
     New Kinetic Energy:               51.841    51.841   0.8% |
     Poisson:                         210.953     6.977   0.1% |
      Communicate from 1D:             45.388    45.388   0.7% |
      Communicate from 2D:             39.280    39.280   0.6% |
      Communicate to 1D:               36.202    36.202   0.5% |
      Communicate to 2D:               47.263    47.263   0.7% |
      FFT 1D:                          13.912    13.912   0.2% |
      FFT 2D:                          21.931    21.931   0.3% |
     XC 3D grid:                      655.541   655.541   9.5% |---|
     vbar:                              4.486     4.486   0.1% |
   projections:                         0.010     0.010   0.0% |
  Orthonormalize:                       2.891     0.031   0.0% |
   calc_s_matrix:                       0.507     0.507   0.0% |
   inverse-cholesky:                    0.515     0.515   0.0% |
   projections:                         0.019     0.019   0.0% |
   rotate_psi_s:                        1.819     1.819   0.0% |
 Hamiltonian:                           0.446     0.001   0.0% |
  Atomic:                               0.000     0.000   0.0% |
   XC Correction:                       0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:        0.000     0.000   0.0% |
  Communicate:                          0.036     0.036   0.0% |
  Hartree integrate/restrict:           0.017     0.017   0.0% |
  New Kinetic Energy:                   0.022     0.022   0.0% |
  Poisson:                              0.091     0.003   0.0% |
   Communicate from 1D:                 0.020     0.020   0.0% |
   Communicate from 2D:                 0.017     0.017   0.0% |
   Communicate to 1D:                   0.016     0.016   0.0% |
   Communicate to 2D:                   0.020     0.020   0.0% |
   FFT 1D:                              0.006     0.006   0.0% |
   FFT 2D:                              0.010     0.010   0.0% |
  XC 3D grid:                           0.277     0.277   0.0% |
  vbar:                                 0.002     0.002   0.0% |
 Orthonormalize:                        0.113     0.000   0.0% |
  Orthonormalize:                       0.112     0.001   0.0% |
   calc_s_matrix:                       0.006     0.006   0.0% |
   inverse-cholesky:                    0.077     0.077   0.0% |
   projections:                         0.000     0.000   0.0% |
   rotate_psi_s:                        0.028     0.028   0.0% |
 SIC e/g grid calculations:             1.417     0.027   0.0% |
  Get Pseudo Potential:                 0.770     0.770   0.0% |
  PAW:                                  0.620     0.620   0.0% |
 projections:                           0.000     0.000   0.0% |
Set symmetry:                           0.000     0.000   0.0% |
Other:                                  9.435     9.435   0.1% |
--------------------------------------------------------------
Total:                                         6864.975 100.0%

Memory usage: 1.18 GiB
Date: Tue Sep 26 01:49:19 2023
