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

User:   aes38@compute-53
Date:   Mon Sep 25 16:42:36 2023
Arch:   x86_64
Pid:    1726434
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/triplet.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: 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: 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: 189.61 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: all

... 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: 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: 251.17 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: 251.17 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 16:46:51    -8.318083  +1.88  -15.01c   -2.0000          26
iter:   2 16:50:45    -9.045708  +1.56  -15.25c   -2.0000          26
iter:   3 16:52:05    -9.437594  +1.42  -14.91c   -2.0000          23
iter:   4 16:54:26    -9.620844  +1.34  -15.19c   -2.0000          19
iter:   5 17:01:57    -9.994912  +0.75  -1.91    -2.0000         115
iter:   6 17:02:43   -10.275832  +0.54  -1.86    -2.0000          26
iter:   7 17:04:14   -10.338029  +0.85  -14.72c   -2.0000          15
iter:   8 17:05:27   -10.383610  +0.95  -15.21c   -2.0000          18
iter:   9 17:07:00   -10.236194  +1.15  -15.34c   -2.0000          18
iter:  10 17:08:06   -10.205853  +0.74  -15.40c   -2.0000          14
iter:  11 17:09:14    -9.936586  +1.01  -15.28c   -2.0000          15
iter:  12 17:16:50   -10.109955  +0.60  -1.98    -2.0000         116
iter:  13 17:20:44   -10.129630  -0.15  -1.88    -2.0000         115
iter:  14 17:25:51   -10.518148  +0.15  -1.88    -2.0000          37
iter:  15 17:27:42   -10.284870  +0.29  -14.43c   -2.0000          15
iter:  16 17:28:46    -9.960608  +0.98  -15.23c   -2.0000          11
iter:  17 17:33:27   -11.176854  +0.37  -2.14    -2.0000          33
iter:  18 17:41:24   -10.226055  -0.18  -1.96    -2.0000         116
iter:  19 17:45:13   -10.119732  -0.20  -2.13    -2.0000         111
iter:  20 17:50:53   -10.436166  +0.58  -2.11    -2.0000          54
iter:  21 17:52:48    -9.103566  +1.11  -14.86c   -2.0000          12
iter:  22 17:53:58   -11.148377  +1.03  -15.18c   -2.0000          30
iter:  23 17:55:35   -10.628648  +0.80  -15.37c   -2.0000          20
iter:  24 17:56:33   -10.275676  +0.99  -15.16c   -2.0000          21
iter:  25 17:57:24   -10.549260  +1.04  -15.04c   -2.0000          18
iter:  26 18:01:40    -9.959102  +0.95  -15.11c   -2.0000          24
iter:  27 18:02:31   -10.095619  +0.51  -15.43c   -2.0000          17
iter:  28 18:03:28   -10.650052  +0.50  -15.40c   -2.0000          21
iter:  29 18:04:20   -10.517186  +0.75  -15.37c   -2.0000          17
iter:  30 18:05:13   -10.217645  +0.77  -15.36c   -2.0000          18
iter:  31 18:07:06   -10.619884  +0.74  -15.04c   -2.0000          18
iter:  32 18:09:23    -9.802339  +0.71  -15.47c   -2.0000          17
iter:  33 18:11:16   -10.151893  +0.88  -14.90c   -2.0000          15
iter:  34 18:16:16   -10.443356  +0.68  -3.24    -2.0000          43
iter:  35 18:18:54   -10.771826  +0.66  -14.69c   -2.0000          17
iter:  36 18:20:06   -10.068120  +1.08  -15.15c   -2.0000          18
iter:  37 18:27:43   -10.251191  -0.23  -2.12    -2.0000         113
iter:  38 18:29:35   -10.379128  +0.04  -3.01    -2.0000          58
iter:  39 18:31:11   -10.204924  +0.81  -14.95c   -2.0000          17
iter:  40 18:32:22   -10.062980  +1.28  -15.28c   -2.0000          17
iter:  41 18:33:30   -10.268666  +0.45  -15.34c   -2.0000          15
iter:  42 18:34:46   -10.238235  +1.03  -15.28c   -2.0000          18
iter:  43 18:36:18   -10.085934  +1.40  -15.24c   -2.0000          17
iter:  44 18:43:59   -10.641285  +0.35  -2.09    -2.0000         117
iter:  45 18:45:31   -10.345228  +0.57  -2.12    -2.0000          48
iter:  46 18:48:28   -10.536823  +1.16  -14.82c   -2.0000          15
iter:  47 18:49:18   -10.111942  +1.54  -14.54c   -2.0000          15
iter:  48 18:50:09    -9.658297  +1.93  -15.22c   -2.0000          17
iter:  49 18:54:53   -10.385353  +0.25  -1.81    -2.0000          35
iter:  50 18:57:01   -10.303629  +0.94  -14.79c   -2.0000          14
iter:  51 18:58:20   -11.037145  +1.27  -15.20c   -2.0000          20
iter:  52 18:59:15   -10.256889  +1.56  -15.33c   -2.0000          19
iter:  53 19:01:17   -10.111301  +1.65  -15.01c   -2.0000          23
iter:  54 19:03:16    -9.595177  +1.43  -15.30c   -2.0000          20
iter:  55 19:04:32   -11.170505  +1.60  -15.42c   -2.0000          20
iter:  56 19:06:10   -10.598733  +1.45  -15.36c   -2.0000          21
iter:  57 19:13:02   -10.669656  +0.11  -1.97    -2.0000          97
iter:  58 19:15:12   -10.426163  +0.98  -14.54c   -2.0000          22
iter:  59 19:23:17   -10.086924  +1.01  -2.05    -2.0000         115
iter:  60 19:27:14   -10.168122  +0.16  -1.81    -2.0000         112
iter:  61 19:29:18   -10.446060  +1.70  -14.95c   -2.0000          20
iter:  62 19:30:35   -10.253315  +1.36  -15.04c   -2.0000          18
iter:  63 19:32:05    -9.610324  +1.56  -15.50c   -2.0000          14
iter:  64 19:33:01    -9.786106  +1.46  -15.37c   -2.0000          21
iter:  65 19:37:06   -10.240363  +1.08  -15.30c   -2.0000          22
iter:  66 19:38:02   -10.042216  +1.93  -15.23c   -2.0000          21
iter:  67 19:39:55    -9.899152  +1.90  -15.47c   -2.0000          17
iter:  68 19:40:55    -9.699933  +1.97  -14.94c   -2.0000          13
iter:  69 19:42:06    -9.325264  +2.34  -15.41c   -2.0000          17
iter:  70 19:43:23    -9.161698  +2.17  -15.00c   -2.0000          20
iter:  71 19:44:20    -5.619088  +2.98  -15.24c   -2.0000          21
iter:  72 19:49:04    -8.295865  +2.40  -2.33    -2.0000          37
iter:  73 19:56:54   -10.083043  +0.86  -1.99    -2.0000         110
iter:  74 19:58:00   -10.259851  +1.10  -2.00    -2.0000          35
iter:  75 20:02:13   -10.135895  +1.51  -14.90c   -2.0000          21
iter:  76 20:04:20    -9.552434  +1.70  -15.44c   -2.0000          26
iter:  77 20:05:14   -10.334203  +1.59  -15.33c   -2.0000          17
iter:  78 20:08:18   -10.153880  +1.35  -15.36c   -2.0000          22
iter:  79 20:09:27   -10.470056  +1.22  -15.04c   -2.0000          16
iter:  80 20:10:47   -11.271949  +2.04  -14.97c   -2.0000          23
iter:  81 20:12:24    -8.162310  +1.77  -15.18c   -2.0000          50
iter:  82 20:13:45   -10.095048  +1.36  -15.50c   -2.0000          23
iter:  83 20:18:01    -9.585645  +1.62  -15.58c   -2.0000          26
iter:  84 20:22:06    -9.713218  +1.66  -15.42c   -2.0000          20
iter:  85 20:23:08   -10.356845  +2.11  -15.30c   -2.0000          23
iter:  86 20:24:19   -11.783824  +1.86  -15.48c   -2.0000          29
iter:  87 20:25:42    -7.845330  +1.64  -15.29c   -2.0000          39
iter:  88 20:27:12    -9.751348  +1.58  -15.05c   -2.0000          30
iter:  89 20:28:29    -9.559197  +2.04  -15.30c   -2.0000          20
iter:  90 20:33:50   -10.300531  +0.55  -3.42    -2.0000          52
iter:  91 20:41:40   -10.125565  +0.74  -1.84    -2.0000         115
iter:  92 20:43:06   -10.450677  +0.74  -2.50    -2.0000          43
iter:  93 20:51:13   -10.182287  +0.15  -2.90    -2.0000         118
iter:  94 20:55:03   -10.196611  -0.15  -2.25    -2.0000         109
iter:  95 21:02:48   -10.196802  +0.35  -1.95    -2.0000         114
iter:  96 21:06:42   -10.209679  +0.67  -1.95    -2.0000         111
iter:  97 21:08:41    -9.947811  +1.07  -14.62c   -2.0000          18
iter:  98 21:09:57   -10.218225  +1.07  -15.14c   -2.0000          19
iter:  99 21:11:32   -10.111318  +1.51  -15.32c   -2.0000          18
iter: 100 21:15:36    -9.972789  +1.48  -15.37c   -2.0000          19
iter: 101 21:16:47    -9.952745  +1.82  -15.26c   -2.0000          16
iter: 102 21:18:23    -9.411434  +2.30  -15.31c   -2.0000          17
iter: 103 21:19:14    -6.405875  +2.92  -15.36c   -2.0000          17
iter: 104 21:20:06     0.504130  +3.39  -15.36c   -2.0000          18
iter: 105 21:20:57    30.174472  +3.97  -15.02c   -2.0000          17
iter: 106 21:21:58    86.358406  +4.32  -15.59c   -2.0000          24
iter: 107 21:24:01    50.693278  +4.08  -15.42c   -2.0000          51
iter: 108 21:25:05     9.462169  +3.61  -15.22c   -2.0000          27
iter: 109 21:26:10    -8.265037  +2.58  -15.26c   -2.0000          27
iter: 110 21:28:35    -9.529072  +2.44  -15.29c   -2.0000          23
iter: 111 21:29:39    -6.282156  +2.94  -15.25c   -2.0000          26
iter: 112 21:30:58    -8.956215  +2.29  -15.02c   -2.0000          23
iter: 113 21:34:05     1.713936  +3.44  -15.39c   -2.0000          22
iter: 114 21:34:58    -5.378710  +3.07  -15.18c   -2.0000          19
iter: 115 21:37:36     3.336674  +3.51  -15.53c   -2.0000          20
iter: 116 21:38:33    -5.738650  +2.99  -15.24c   -2.0000          22
iter: 117 21:39:28    -0.617134  +3.37  -15.50c   -2.0000          19
iter: 118 21:41:11     9.051340  +3.65  -15.41c   -2.0000          23
iter: 119 21:42:11    19.169085  +3.80  -15.36c   -2.0000          24
iter: 120 21:45:18    -1.392743  +3.34  -15.38c   -2.0000          21
iter: 121 21:47:06    -6.839663  +2.86  -15.12c   -2.0000          25
iter: 122 21:48:38    18.888454  +3.82  -15.24c   -2.0000          17
iter: 123 21:51:56    38.332056  +4.05  -14.86c   -2.0000          19
iter: 124 21:53:12    -9.267605  +2.33  -15.30c   -2.0000          20
iter: 125 21:54:40    -7.853671  +2.57  -14.70c   -2.0000          24
iter: 126 21:56:04    -5.164833  +2.99  -14.98c   -2.0000          23
iter: 127 21:57:24    11.223834  +3.66  -15.19c   -2.0000          22
iter: 128 21:58:45    67.719999  +4.23  -15.45c   -2.0000          24
iter: 129 22:00:25     5.301692  +3.49  -15.18c   -2.0000          22
iter: 130 22:01:22    32.614081  +3.98  -15.21c   -2.0000          22
iter: 131 22:02:15    57.212500  +4.15  -15.15c   -2.0000          19
iter: 132 22:03:34   122.872096  +4.43  -15.32c   -2.0000          23
iter: 133 22:04:52    68.916925  +4.24  -15.39c   -2.0000          21
iter: 134 22:07:57    35.949200  +4.00  -15.32c   -2.0000          22
iter: 135 22:09:14    32.641613  +3.95  -15.13c   -2.0000          21
iter: 136 22:10:32    66.711474  +4.23  -15.62c   -2.0000          21
iter: 137 22:11:48   173.390678  +4.57  -15.19c   -2.0000          21
iter: 138 22:12:39   124.976857  +4.42  -15.54c   -2.0000          17
iter: 139 22:14:11    13.516805  +3.67  -15.32c   -2.0000          17
iter: 140 22:15:01     3.962765  +3.47  -15.22c   -2.0000          16
iter: 141 22:15:50     6.173398  +3.56  -15.34c   -2.0000          17
iter: 142 22:16:49    34.833706  +4.00  -15.14c   -2.0000          22
iter: 143 22:17:40    38.072681  +3.98  -15.45c   -2.0000          18
iter: 144 22:18:56    24.163363  +3.85  -15.37c   -2.0000          20
iter: 145 22:19:43    34.250031  +3.95  -15.34c   -2.0000          15
iter: 146 22:20:47   153.938979  +4.50  -15.00c   -2.0000          16
iter: 147 22:21:34   129.762186  +4.41  -15.04c   -2.0000          14
iter: 148 22:22:22   303.194097  +4.77  -15.37c   -2.0000          14
iter: 149 22:23:07   125.315879  +4.35  -15.35c   -2.0000          14
iter: 150 22:25:09   935.425518  +5.07  -15.44c   -2.0000          21
iter: 151 22:27:17   627.739635  +4.98  -15.41c   -2.0000          26
iter: 152 22:29:10   736.655559  +4.97  -14.99c   -2.0000          36
iter: 153 22:30:46   735.881666  +5.04  -14.76c   -2.0000          28
iter: 154 22:32:26    61.708242  +4.09  -14.71c   -2.0000          24
iter: 155 22:33:52   656.628452  +5.00  -14.86c   -2.0000          26
iter: 156 22:35:28   185.671672  +4.52  -14.60c   -2.0000          21
iter: 157 22:36:26   314.525474  +4.74  -14.77c   -2.0000          21
iter: 158 22:37:49    41.277598  +3.98  -14.76c   -2.0000          26
iter: 159 22:39:09   318.785894  +4.75  -14.97c   -2.0000          17
iter: 160 22:40:33   356.225398  +4.79  -15.38c   -2.0000          25
iter: 161 22:42:05    78.288557  +4.15  -15.44c   -2.0000          32
iter: 162 22:43:43   141.139776  +4.37  -14.69c   -2.0000          25
iter: 163 22:46:09    72.149428  +4.10  -14.74c   -2.0000          32
iter: 164 22:47:34    49.519544  +3.97  -14.73c   -2.0000          22
iter: 165 22:49:13    91.218213  +4.24  -14.95c   -2.0000          28
iter: 166 22:50:29   174.913461  +4.51  -14.62c   -2.0000          16
iter: 167 22:51:50    88.045955  +4.21  -15.19c   -2.0000          24
iter: 168 22:53:11    27.452279  +3.74  -14.85c   -2.0000          18
iter: 169 22:54:52    51.764690  +3.99  -15.36c   -2.0000          22
iter: 170 22:55:47   122.293971  +4.36  -14.99c   -2.0000          20
iter: 171 22:57:30    41.192477  +3.89  -15.06c   -2.0000          24
iter: 172 22:58:41    88.179285  +4.23  -15.57c   -2.0000          31
iter: 173 23:00:32   125.750823  +4.37  -14.70c   -2.0000          33
iter: 174 23:01:48    30.396235  +3.70  -14.97c   -2.0000          35
iter: 175 23:03:28    79.889510  +4.17  -14.95c   -2.0000          21
iter: 176 23:04:39   102.658045  +4.27  -15.41c   -2.0000          31
iter: 177 23:05:42    98.550938  +4.26  -15.40c   -2.0000          26
iter: 178 23:07:39    46.063944  +3.99  -14.66c   -2.0000          24
iter: 179 23:09:25    49.246209  +4.05  -15.30c   -2.0000          25
iter: 180 23:10:29    33.570522  +3.86  -15.28c   -2.0000          27
iter: 181 23:11:40    53.870139  +4.05  -14.72c   -2.0000          19
iter: 182 23:12:41    39.904806  +3.95  -15.31c   -2.0000          24
iter: 183 23:13:45    42.565769  +3.96  -15.48c   -2.0000          24
iter: 184 23:14:48    21.992344  +3.72  -15.27c   -2.0000          26
iter: 185 23:15:50    39.952629  +3.98  -15.54c   -2.0000          24
iter: 186 23:17:00    47.522165  +4.09  -15.19c   -2.0000          31
iter: 187 23:18:11    39.422902  +3.96  -15.16c   -2.0000          32
iter: 188 23:19:46    33.962796  +3.86  -14.87c   -2.0000          26
iter: 189 23:21:09   120.731593  +4.41  -15.04c   -2.0000          20
iter: 190 23:22:33    42.135031  +3.99  -15.33c   -2.0000          26
iter: 191 23:23:53    47.483777  +4.03  -15.00c   -2.0000          17
iter: 192 23:25:33   138.315988  +4.46  -15.21c   -2.0000          22
iter: 193 23:27:13   212.635086  +4.63  -14.83c   -2.0000          24
iter: 194 23:28:40   425.056544  +4.90  -15.13c   -2.0000          27
iter: 195 23:30:04    11.342139  +3.20  -14.91c   -2.0000          23
iter: 196 23:31:03    88.927190  +4.22  -15.44c   -2.0000          23
iter: 197 23:32:20   101.117597  +4.32  -15.23c   -2.0000          21
iter: 198 23:33:45   127.192213  +4.40  -14.83c   -2.0000          21
iter: 199 23:34:43   537.773937  +4.95  -15.43c   -2.0000          22
iter: 200 23:36:09    47.899189  +3.95  -14.64c   -2.0000          27
iter: 201 23:37:38   155.100032  +4.44  -14.47c   -2.0000          27
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iter: 917 04:32:07   383.840582  +4.54  -15.05c   -2.0000          25
iter: 918 04:32:58    48.085368  +3.79  -15.37c   -2.0000          18
iter: 919 04:34:01    75.410402  +3.92  -15.31c   -2.0000          24
iter: 920 04:34:55   348.884641  +4.48  -15.37c   -2.0000          20
iter: 921 04:36:30    85.197648  +3.98  -14.88c   -2.0000          20
iter: 922 04:38:11    24.210132  +3.54  -15.14c   -2.0000          23
iter: 923 04:39:30   263.918907  +4.38  -15.42c   -2.0000          21
iter: 924 04:41:53    35.428355  +3.62  -15.56c   -2.0000          24
iter: 925 04:42:47   143.431480  +4.11  -15.12c   -2.0000          20
iter: 926 04:43:49   264.193322  +4.34  -15.31c   -2.0000          25
iter: 927 04:44:46   506.034637  +4.54  -15.19c   -2.0000          22
iter: 928 04:46:36   218.989534  +4.22  -15.29c   -2.0000          29
iter: 929 04:48:22    30.842127  +3.55  -14.69c   -2.0000          26
iter: 930 04:49:18    12.332737  +3.31  -15.15c   -2.0000          21
iter: 931 04:50:12   147.067533  +4.10  -15.35c   -2.0000          20
iter: 932 04:51:09    32.011041  +3.60  -15.30c   -2.0000          22
iter: 933 04:51:58   161.234821  +4.17  -15.39c   -2.0000          16
iter: 934 04:52:51   688.436138  +4.66  -15.68c   -2.0000          19
iter: 935 04:53:52    70.572395  +3.90  -15.51c   -2.0000          24
iter: 936 04:54:43    56.247956  +3.78  -15.13c   -2.0000          17
iter: 937 04:55:36   137.515007  +4.05  -15.13c   -2.0000          18
iter: 938 04:56:32    58.923592  +3.77  -15.30c   -2.0000          20
iter: 939 04:57:32   584.374738  +4.60  -15.53c   -2.0000          24
iter: 940 04:58:26   666.290251  +4.63  -14.99c   -2.0000          20
iter: 941 04:59:22   572.011975  +4.59  -15.40c   -2.0000          20
iter: 942 05:00:14   258.688805  +4.31  -15.50c   -2.0000          18
iter: 943 05:01:12   221.618670  +4.25  -15.22c   -2.0000          22
iter: 944 05:02:11    40.035514  +3.64  -15.05c   -2.0000          23
iter: 945 05:03:03   260.403238  +4.33  -15.22c   -2.0000          18
iter: 946 05:04:15   320.428698  +4.41  -15.29c   -2.0000          32
iter: 947 05:07:26    94.355783  +4.01  -14.82c   -2.0000          32
iter: 948 05:08:45   617.627551  +4.63  -15.43c   -2.0000          23
iter: 949 05:10:59   529.789771  +4.59  -15.41c   -2.0000          46
iter: 950 05:12:50   393.272898  +4.44  -15.27c   -2.0000          30
iter: 951 05:15:03   106.252600  +3.96  -14.79c   -2.0000          42
iter: 952 05:16:03   194.314403  +4.17  -15.32c   -2.0000          24
iter: 953 05:17:35   257.206084  +4.31  -14.74c   -2.0000          22
iter: 954 05:19:07    76.229328  +3.75  -15.32c   -2.0000          31
iter: 955 05:20:51   194.125320  +4.18  -14.90c   -2.0000          32
iter: 956 05:22:25   147.415098  +4.08  -14.67c   -2.0000          27
iter: 957 05:23:41    41.594399  +3.56  -15.45c   -2.0000          34
iter: 958 05:25:27   184.274772  +4.17  -14.68c   -2.0000          20
iter: 959 05:26:58   192.049935  +4.19  -14.64c   -2.0000          27
iter: 960 05:28:23    42.960402  +3.63  -14.94c   -2.0000          20
iter: 961 05:30:45   112.949808  +4.03  -14.60c   -2.0000          38
iter: 962 05:32:46    30.551021  +3.67  -14.85c   -2.0000          28
iter: 963 05:34:13    51.551013  +3.83  -15.43c   -2.0000          43
iter: 964 05:35:41    86.369934  +3.93  -14.94c   -2.0000          29
iter: 965 05:36:57    41.698305  +3.69  -15.22c   -2.0000          34
iter: 966 05:38:05   912.141273  +4.88  -14.67c   -2.0000          27
iter: 967 05:39:21   277.749191  +4.41  -15.30c   -2.0000          35
iter: 968 05:41:29   310.474341  +4.46  -15.05c   -2.0000          31
iter: 969 05:43:21    49.374988  +3.70  -15.34c   -2.0000          59
iter: 970 05:44:43    38.903085  +3.59  -14.79c   -2.0000          17
iter: 971 05:45:49    61.521867  +3.81  -15.70c   -2.0000          27
iter: 972 05:47:09   104.686872  +4.01  -14.66c   -2.0000          22
iter: 973 05:49:18    22.598517  +3.42  -14.88c   -2.0000          41
iter: 974 05:51:24   573.689475  +4.70  -15.03c   -2.0000          36
iter: 975 05:53:03    17.968530  +3.32  -14.83c   -2.0000          28
iter: 976 05:54:10     4.327809  +3.07  -15.52c   -2.0000          28
iter: 977 05:56:48    40.614844  +3.77  -14.86c   -2.0000          21
iter: 978 05:57:43   194.703183  +4.31  -15.23c   -2.0000          20
iter: 979 05:58:56   251.853159  +4.38  -15.15c   -2.0000          33
iter: 980 06:00:45    47.601351  +3.78  -15.01c   -2.0000          25
iter: 981 06:01:42   117.470029  +4.07  -15.38c   -2.0000          22
iter: 982 06:02:54    22.169507  +3.48  -15.02c   -2.0000          21
iter: 983 06:04:41    44.124197  +3.71  -14.95c   -2.0000          32
iter: 984 06:05:41     2.737618  +3.04  -15.12c   -2.0000          24
iter: 985 06:07:24    48.283689  +3.73  -15.21c   -2.0000          25
iter: 986 06:08:44    10.508175  +3.10  -15.17c   -2.0000          22
iter: 987 06:10:10   863.640451  +4.86  -15.18c   -2.0000          42
iter: 988 06:11:46    10.371425  +3.22  -14.55c   -2.0000          32
iter: 989 06:13:23    20.406372  +3.46  -14.95c   -2.0000          31
iter: 990 06:15:24   198.306523  +4.32  -14.59c   -2.0000          21
iter: 991 06:17:00   171.338284  +4.28  -14.75c   -2.0000          26
iter: 992 06:18:28    16.765077  +3.42  -14.60c   -2.0000          24
iter: 993 06:20:08   222.870856  +4.38  -14.97c   -2.0000          28
iter: 994 06:21:21    41.152121  +3.70  -15.31c   -2.0000          33
iter: 995 06:22:49   432.810866  +4.66  -15.52c   -2.0000          27
iter: 996 06:24:29    42.439261  +3.77  -14.71c   -2.0000          32
iter: 997 06:26:23    69.900884  +3.94  -14.79c   -2.0000          27
iter: 998 06:27:59    35.952418  +3.65  -14.91c   -2.0000          28
iter: 999 06:29:09    21.219607  +3.42  -14.86c   -2.0000          15
iter:1000 06:30:18   313.265275  +4.54  -15.48c   -2.0000          30

Did not converge!

Here are some tips:

1) Make sure the geometry and spin-state is physically sound.
2) Use less aggressive density mixing.
3) Solve the eigenvalue problem more accurately at each scf-step.
4) Use a smoother distribution function for the occupation numbers.
5) Try adding more empty states.
6) Use enough k-points.
7) Don't let your structure optimization algorithm take too large steps.
8) Solve the Poisson equation more accurately.
9) Better initial guess for the wave functions.

See details here:

    https://wiki.fysik.dtu.dk/gpaw/documentation/convergence.html


