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

User:   aes38@compute-83
Date:   Sat Aug 26 12:53:43 2023
Arch:   x86_64
Pid:    797466
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/sicfromreal/sixthext
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/sixthext/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: 330.13 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: 397.40 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 13:30:43    -7.437069  +1.93  -14.71c   -2.0000
iter:   2 13:55:19    -8.418454  +1.56  -15.16c   -2.0000
iter:   3 15:09:37    -8.899789  +1.18  -4.72c   -2.0000
iter:   4 15:24:02    -9.271340  +0.65  -1.86    -2.0000
iter:   5 15:41:03    -9.328154  +0.61  -14.90c   -2.0000
iter:   6 16:19:12    -9.367812  -0.28  -4.67c   -2.0000
iter:   7 16:35:30    -9.379433  -0.92  -4.54c   -2.0000
iter:   8 16:51:52    -9.382396  -0.62  -4.08c   -2.0000
iter:   9 17:00:08    -9.354320  +0.73  -2.87    -2.0000
iter:  10 17:19:18    -9.340485  +0.74  -14.72c   -2.0000
iter:  11 17:33:20    -9.382421  +0.05  -4.46c   -2.0000
iter:  12 17:36:11    -9.389616  -0.68  -4.18c   -2.0000
iter:  13 17:39:04    -9.391574  -1.51  -4.00c   -2.0000
iter:  14 17:43:18    -9.388866c -0.42  -4.45c   -2.0000
iter:  15 17:47:22    -9.376096  +0.40  -4.44c   -2.0000
iter:  16 17:50:23    -9.380831  +0.32  -5.52c   -2.0000
iter:  17 17:54:25    -9.393667  -0.71  -3.19    -2.0000
iter:  18 17:57:31    -9.396321  -1.29  -3.83    -2.0000
iter:  19 18:01:38    -9.394869c -0.23  -4.30c   -2.0000
iter:  20 18:05:04    -9.395984c -0.60  -4.41c   -2.0000
iter:  21 18:08:26    -9.397261c -1.53  -4.05c   -2.0000
iter:  22 18:10:53    -9.397493c -2.70  -4.97c   -2.0000
iter:  23 18:13:13    -9.397493c -1.79  -5.14c   -2.0000
iter:  24 18:15:58    -9.396918c -0.79  -4.42c   -2.0000
iter:  25 18:18:32    -9.397525c -1.86  -4.69c   -2.0000
iter:  26 18:20:39    -9.397593c -2.55  -4.86c   -2.0000
iter:  27 18:22:32    -9.397560c -1.87  -4.39c   -2.0000
iter:  28 18:23:42    -9.397536c -1.63  -4.97c   -2.0000
iter:  29 18:25:52    -9.396900c -0.77  -4.20c   -2.0000
iter:  30 18:28:15    -9.397625c -2.80  -4.43c   -2.0000
iter:  31 18:28:31    -9.397638c -3.43  -4.75c   -2.0000
iter:  32 18:30:48    -9.397621c -2.29  -4.67c   -2.0000
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iter: 791 03:18:42    32.197314  +3.54  -15.47c   -2.0000
iter: 792 03:20:08   306.409291  +4.38  -15.19c   -2.0000
iter: 793 03:23:30   443.738543  +4.53  -15.25c   -2.0000
iter: 794 03:26:17    16.549479  +3.21  -14.86c   -2.0000
iter: 795 03:28:48    72.728493  +3.80  -15.21c   -2.0000
iter: 796 03:31:07    71.495749  +3.79  -15.23c   -2.0000
iter: 797 03:32:55    26.656171  +3.46  -15.24c   -2.0000
iter: 798 03:34:38   263.700590  +4.32  -15.01c   -2.0000
iter: 799 03:37:16    65.561919  +3.73  -15.29c   -2.0000
iter: 800 03:40:06     6.405767  +3.20  -14.70c   -2.0000
iter: 801 03:56:22    31.637285  +2.89  -1.88    -2.0000
iter: 802 04:01:23    25.302893  +3.42  -14.89c   -2.0000
iter: 803 04:05:03    24.231852  +3.51  -15.54c   -2.0000
iter: 804 04:21:17   -11.899723  +1.61  -2.75    -2.0000
iter: 805 04:29:45   -12.184156  +1.30  -2.50    -2.0000
iter: 806 04:46:52   -12.906104  +1.68  -2.68    -2.0000
iter: 807 04:55:30   -12.074050  +1.78  -2.75    -2.0000
iter: 808 05:06:37   593.843563  +4.64  -14.93c   -2.0000
iter: 809 05:10:33    10.178951  +3.01  -14.80c   -2.0000
iter: 810 05:13:41   123.544773  +4.04  -14.88c   -2.0000
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iter: 813 05:21:34    75.250134  +3.84  -15.52c   -2.0000
iter: 814 05:26:40   115.155107  +3.99  -14.80c   -2.0000
iter: 815 05:28:23   114.519756  +3.99  -15.25c   -2.0000
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iter: 817 05:33:11    50.344914  +3.71  -15.57c   -2.0000
iter: 818 05:36:05   236.638839  +4.29  -14.58c   -2.0000
iter: 819 05:39:16   127.536357  +4.02  -15.17c   -2.0000
iter: 820 05:42:39     1.607085  +2.88  -14.95c   -2.0000
iter: 821 05:45:25    49.167924  +3.67  -15.02c   -2.0000
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iter: 823 05:51:52     6.755048  +3.02  -14.96c   -2.0000
iter: 824 05:54:30   121.681443  +4.08  -14.72c   -2.0000
iter: 825 06:02:19   280.873984  +4.41  -14.84c   -2.0000
iter: 826 06:04:18   132.967742  +4.11  -15.14c   -2.0000
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iter: 830 06:12:43    12.756916  +3.27  -14.81c   -2.0000
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iter: 843 06:42:44   232.056382  +4.29  -15.18c   -2.0000
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iter: 855 07:13:40   210.160195  +4.24  -15.29c   -2.0000
iter: 856 07:15:44   149.113972  +4.11  -15.39c   -2.0000
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iter: 863 07:57:42   -12.500890  +1.83  -2.46    -2.0000
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iter: 867 08:27:18    11.235500  +3.23  -15.33c   -2.0000
iter: 868 08:43:10   -11.765511  +1.36  -2.26    -2.0000
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iter: 872 09:36:31   -10.649198  +1.99  -2.38    -2.0000
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iter: 874 10:03:44    -9.702978  +1.55  -2.68    -2.0000
iter: 875 10:12:19   -11.537043  +1.61  -2.56    -2.0000
iter: 876 10:30:22   -11.700228  +1.03  -2.51    -2.0000
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iter: 905 12:47:24   112.029333  +3.96  -15.44c   -2.0000
iter: 906 12:49:28     8.012296  +3.10  -15.33c   -2.0000
iter: 907 12:53:04    37.604381  +3.57  -15.31c   -2.0000
iter: 908 12:55:51    91.742771  +3.90  -15.21c   -2.0000
iter: 909 12:57:35   512.105231  +4.58  -15.40c   -2.0000
iter: 910 12:59:28   335.558129  +4.43  -15.29c   -2.0000
iter: 911 13:02:03   206.776238  +4.27  -15.33c   -2.0000
iter: 912 13:03:36   568.334647  +4.70  -15.18c   -2.0000
iter: 913 13:16:58    32.418325  +3.59  -2.06    -2.0000
iter: 914 13:19:50   176.412341  +4.22  -15.14c   -2.0000
iter: 915 13:22:14   706.533011  +4.78  -15.30c   -2.0000
iter: 916 13:23:46   270.667616  +4.42  -15.42c   -2.0000
iter: 917 13:26:01   135.600164  +4.16  -15.22c   -2.0000
iter: 918 13:28:26   412.172494  +4.58  -15.29c   -2.0000
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iter: 921 13:33:58    29.787930  +3.54  -14.75c   -2.0000
iter: 922 13:35:38   178.280057  +4.24  -15.51c   -2.0000
iter: 923 13:37:43   424.424483  +4.56  -15.08c   -2.0000
iter: 924 13:39:43   103.071437  +4.02  -15.31c   -2.0000
iter: 925 13:46:26    15.040753  +3.24  -15.41c   -2.0000
iter: 926 13:49:46   190.898257  +4.30  -15.38c   -2.0000
iter: 927 13:52:12   245.356704  +4.40  -15.28c   -2.0000
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iter: 932 14:05:11    83.632070  +3.94  -14.56c   -2.0000
iter: 933 14:08:56    37.698653  +3.66  -15.06c   -2.0000
iter: 934 14:24:05   -11.148431  +1.74  -2.27    -2.0000
iter: 935 14:32:06   -13.925379  +1.19  -2.38    -2.0000
iter: 936 14:50:17   -10.246724  +1.62  -2.28    -2.0000
iter: 937 14:58:55   -11.743298  +1.81  -2.42    -2.0000
iter: 938 15:14:58    -9.743692  +1.92  -2.45    -2.0000
iter: 939 15:23:26   -12.969565  +1.14  -2.53    -2.0000
iter: 940 15:40:49   -10.348864  +2.14  -2.70    -2.0000
iter: 941 15:49:20   -12.847409  +1.64  -2.61    -2.0000
iter: 942 16:06:09   -13.849690  +1.40  -3.03    -2.0000
iter: 943 16:14:26   -12.691734  +1.65  -2.42    -2.0000
iter: 944 16:32:09    -6.393890  +1.74  -2.72    -2.0000
iter: 945 16:41:22   -12.254154  +1.65  -2.71    -2.0000
iter: 946 16:59:13   -11.960552  +1.51  -2.18    -2.0000
iter: 947 17:07:39   -12.432108  +1.20  -2.54    -2.0000
iter: 948 17:24:07   -11.229134  +1.75  -2.29    -2.0000
iter: 949 17:32:32    -7.935280  +1.61  -2.33    -2.0000
iter: 950 17:49:15    -6.065219  +1.83  -2.38    -2.0000
iter: 951 17:58:37   -13.295259  +1.50  -2.25    -2.0000
iter: 952 18:14:50   -11.774703  +1.40  -2.16    -2.0000
iter: 953 18:23:23   -12.437549  +1.56  -2.67    -2.0000
iter: 954 18:39:43   -13.073693  +1.37  -2.05    -2.0000
iter: 955 18:47:50   -11.410374  +1.75  -2.56    -2.0000
iter: 956 19:04:04   -10.249139  +1.82  -2.48    -2.0000
iter: 957 19:12:36    -6.903044  +1.60  -2.36    -2.0000
iter: 958 19:28:59   -14.147997  +0.97  -2.75    -2.0000
iter: 959 19:37:45   -13.792414  +1.00  -2.68    -2.0000
iter: 960 19:54:25    -5.768381  +1.94  -2.20    -2.0000
iter: 961 20:03:53   -12.218659  +1.53  -2.31    -2.0000
iter: 962 20:22:51   -13.464145  +1.09  -3.10    -2.0000
iter: 963 20:31:01   -13.439953  +1.53  -2.73    -2.0000
iter: 964 20:48:17   -13.036016  +1.23  -2.81    -2.0000
iter: 965 20:56:58   -10.352221  +1.69  -2.44    -2.0000
iter: 966 21:14:38    -8.211495  +1.92  -2.60    -2.0000
iter: 967 21:24:14   -11.951691  +1.64  -2.67    -2.0000
iter: 968 21:41:56   -12.170217  +1.53  -2.55    -2.0000
iter: 969 21:50:11   -11.464841  +1.57  -2.64    -2.0000
iter: 970 22:06:33    -6.056583  +2.73  -2.25    -2.0000
iter: 971 22:14:23    -2.413615  +2.57  -2.04    -2.0000
iter: 972 22:31:16   -12.159146  +1.44  -2.64    -2.0000
iter: 973 22:39:42   -12.626506  +1.35  -2.89    -2.0000
iter: 974 22:55:51   -12.584845  +1.67  -2.79    -2.0000
iter: 975 23:04:10   -12.349610  +1.84  -2.60    -2.0000
iter: 976 23:20:58   -13.301542  +1.25  -2.21    -2.0000
iter: 977 23:30:01    -9.657344  +2.38  -2.81    -2.0000
iter: 978 23:46:09   -10.548357  +1.64  -2.02    -2.0000
iter: 979 23:54:16    -3.058289  +2.73  -2.00    -2.0000
iter: 980 00:10:28   -12.521329  +1.31  -2.77    -2.0000
iter: 981 00:18:55   -12.276282  +1.18  -2.41    -2.0000
iter: 982 00:35:28   -10.305124  +1.92  -2.43    -2.0000
iter: 983 00:43:44    -6.263345  +1.77  -2.53    -2.0000
iter: 984 01:00:21    -1.945500  +2.88  -2.17    -2.0000
iter: 985 01:08:33   -12.209299  +1.32  -2.62    -2.0000
iter: 986 01:25:28   -11.834280  +1.60  -2.31    -2.0000
iter: 987 01:33:53   -12.252602  +1.54  -2.35    -2.0000
iter: 988 01:50:48   -10.550364  +2.18  -2.75    -2.0000
iter: 989 01:58:57   -10.665937  +2.06  -2.71    -2.0000
iter: 990 02:16:10   -10.139105  +2.24  -2.62    -2.0000
iter: 991 02:24:38   -11.364156  +1.71  -2.39    -2.0000
iter: 992 02:42:42    -9.686466  +1.55  -2.43    -2.0000
iter: 993 02:51:11   -11.245066  +1.94  -2.66    -2.0000
iter: 994 03:08:48   -11.245994  +1.43  -2.47    -2.0000
iter: 995 03:17:17   -12.693634  +2.00  -2.30    -2.0000
iter: 996 03:33:07    36.622949  +3.25  -1.89    -2.0000
iter: 997 03:37:05    39.322393  +3.59  -14.84c   -2.0000
iter: 998 03:53:21   -11.663066  +1.82  -2.25    -2.0000
iter: 999 04:02:01   -12.403341  +1.47  -2.73    -2.0000
iter:1000 04:19:08   -10.536743  +2.10  -2.59    -2.0000

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


