
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-21
Date:   Fri Oct  6 21:58:00 2023
Arch:   x86_64
Pid:    46979
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/sic/fifthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_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:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.3)
scipy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.0)
libxc:  5.1.6
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/formaldehyde/complex/lcao/fifthext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {checkgraderror: False,
                constraints: [[], []],
                excited_state: True,
                functional: ks,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localizationseed: None,
                localizationtype: None,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: False,
                need_localization: False,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-sr1p', 'memory': 20, 'method': 'LSR1'},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: lcao}
  nbands: nao
  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: LCAO
  Diagonalizer: Serial LAPACK
  Atomic Correction: dense with blas
  Data-type: complex
 

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

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: Limited-memory SR1P 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: 147.57 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 26.76 MiB
    Density: 14.68 MiB
      Arrays: 14.59 MiB
      Localized functions: 0.09 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 10.85 MiB
      Arrays: 10.84 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 1.24 MiB
      C [qnM]: 0.06 MiB
      S, T [2 x qmm]: 0.12 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 1.06 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

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

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {checkgraderror: False,
                constraints: None,
                excited_state: True,
                functional: PZ-SIC,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localizationseed: None,
                localizationtype: PM_PZ,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: False,
                need_localization: True,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-sr1p', 'memory': 20, 'method': 'LSR1'},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                use_prec: True}

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.)

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: Limited-memory SR1P 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
 

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: 196.36 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 26.76 MiB
    Density: 14.68 MiB
      Arrays: 14.59 MiB
      Localized functions: 0.09 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 10.85 MiB
      Arrays: 10.84 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 1.24 MiB
      C [qnM]: 0.06 MiB
      S, T [2 x qmm]: 0.12 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 1.06 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

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

... initialized

Initializing position-dependent things.

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

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 21:58:20    -5.829143         -15.40c   -2.0000
iter:   2 21:58:29    -5.996179         -15.70c   -2.0000
iter:   3 21:58:38    -5.978940         -15.65c   -2.0000
iter:   4 21:58:47    -6.008374         -15.74c   -2.0000
iter:   5 21:58:56    -6.008845         -15.55c   -2.0000
iter:   6 21:59:05    -6.006025c        -15.53c   -2.0000
iter:   7 21:59:14    -6.007954c        -15.44c   -2.0000
iter:   8 21:59:23    -6.006775c        -15.56c   -2.0000
iter:   9 21:59:32    -6.008691c        -15.61c   -2.0000
iter:  10 21:59:41    -6.008157c        -15.61c   -2.0000
iter:  11 21:59:50    -6.008146c        -15.66c   -2.0000
iter:  12 21:59:59    -6.008179c        -15.66c   -2.0000
iter:  13 22:00:08    -5.724601  +1.76  -1.63    -2.0000
iter:  14 22:00:17    -5.908552  +1.70  -1.84    -2.0000
iter:  15 22:00:27    -5.836667  +1.83  -1.75    -2.0000
iter:  16 22:00:36    -6.468030  +1.23  -1.91    -2.0000
iter:  17 22:00:45    -6.373022  +1.28  -2.06    -2.0000
iter:  18 22:00:54    -6.530449  +1.08  -2.11    -2.0000
iter:  19 22:01:03    -6.362138  +1.25  -2.16    -2.0000
iter:  20 22:01:12    -6.118761  +1.44  -1.79    -2.0000
iter:  21 22:01:21    -5.494340  +1.96  -1.86    -2.0000
iter:  22 22:01:30    -5.969373  +1.81  -2.01    -2.0000
iter:  23 22:01:39    -6.064685  +1.71  -1.85    -2.0000
iter:  24 22:01:48    -5.890459  +1.75  -1.73    -2.0000
iter:  25 22:01:57    -6.380991  +1.44  -1.74    -2.0000
iter:  26 22:02:06    -6.091445  +1.66  -2.32    -2.0000
iter:  27 22:02:15    -6.686966  +0.96  -1.89    -2.0000
iter:  28 22:02:24    -6.499333  +1.28  -2.52    -2.0000
iter:  29 22:02:33    -6.643341  +1.05  -2.69    -2.0000
iter:  30 22:02:42    -6.413453  +1.12  -2.00    -2.0000
iter:  31 22:02:51    -5.937419  +1.69  -1.99    -2.0000
iter:  32 22:03:00    -6.351101  +1.07  -2.43    -2.0000
iter:  33 22:03:09    -6.490900  +0.99  -2.07    -2.0000
iter:  34 22:03:18    -6.510680  +0.95  -3.03    -2.0000
iter:  35 22:03:27    -6.474856  +1.03  -2.73    -2.0000
iter:  36 22:03:37    -5.522986  +1.67  -1.68    -2.0000
iter:  37 22:03:46    -6.324508  +1.06  -1.57    -2.0000
iter:  38 22:03:55    -6.613798  +0.20  -1.85    -2.0000
iter:  39 22:04:04    -5.979954  +1.40  -1.90    -2.0000
iter:  40 22:04:13    -5.964657  +1.55  -1.83    -2.0000
iter:  41 22:04:22    -5.563745  +1.76  -1.86    -2.0000
iter:  42 22:04:31    -6.474953  +1.09  -2.05    -2.0000
iter:  43 22:04:40    -6.165039  +1.43  -2.12    -2.0000
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iter: 907 00:14:54    -6.652976c -4.32  -4.24c   -2.0000
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iter: 912 00:15:39    -6.652971c -3.16  -4.10c   -2.0000
iter: 913 00:15:48    -6.652827c -2.12  -3.75    -2.0000
iter: 914 00:15:57    -6.652851c -2.04  -3.79    -2.0000
iter: 915 00:16:06    -6.652426c -1.53  -3.40    -2.0000
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iter: 918 00:16:33    -6.652734c -1.82  -3.82    -2.0000
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iter: 927 00:17:54    -6.652948c -2.68  -3.98    -2.0000
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iter: 940 00:19:52    -6.652854c -2.16  -4.09c   -2.0000
iter: 941 00:20:01    -6.652979c -4.40  -4.11c   -2.0000
iter: 942 00:20:10    -6.652979c -4.77  -5.43c   -2.0000
iter: 943 00:20:19    -6.652979c -4.78  -5.94c   -2.0000
iter: 944 00:20:28    -6.652978c -4.26  -4.79c   -2.0000
iter: 945 00:20:37    -6.652977c -3.86  -4.96c   -2.0000
iter: 946 00:20:46    -6.652978c -4.36  -4.78c   -2.0000
iter: 947 00:20:55    -6.652975c -4.28  -4.72c   -2.0000
iter: 948 00:21:04    -6.652976c -4.45  -4.76c   -2.0000
iter: 949 00:21:13    -6.652976c -4.37  -4.78c   -2.0000
iter: 950 00:21:22    -6.652977c -4.22  -5.18c   -2.0000
iter: 951 00:21:31    -6.652976c -3.52  -4.56c   -2.0000
iter: 952 00:21:40    -6.652962c -2.97  -4.26c   -2.0000
iter: 953 00:21:49    -6.652931c -2.49  -3.84    -2.0000
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iter: 958 00:22:34    -6.652945c -2.68  -4.09c   -2.0000
iter: 959 00:22:43    -6.652969c -3.34  -4.07c   -2.0000
iter: 960 00:22:52    -6.652969c -3.11  -4.36c   -2.0000
iter: 961 00:23:01    -6.652975c -4.38  -4.37c   -2.0000
iter: 962 00:23:10    -6.652976c -4.68  -4.85c   -2.0000
iter: 963 00:23:19    -6.652965c -3.07  -4.26c   -2.0000
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iter: 965 00:23:37    -6.652976c -5.85  -5.01c   -2.0000
iter: 966 00:23:46    -6.652976c -5.81  -6.52c   -2.0000
iter: 967 00:23:55    -6.652815c -2.12  -3.93    -2.0000
iter: 968 00:24:04    -6.652976c -5.04  -3.93    -2.0000
iter: 969 00:24:13    -6.652976c -4.88  -4.97c   -2.0000
iter: 970 00:24:22    -6.652963c -3.36  -4.21c   -2.0000
iter: 971 00:24:31    -6.652975c -4.27  -4.34c   -2.0000
iter: 972 00:24:40    -6.652974c -3.95  -4.73c   -2.0000
iter: 973 00:24:50    -6.652974c -3.98  -4.75c   -2.0000
iter: 974 00:24:59    -6.652970c -3.48  -4.81c   -2.0000
iter: 975 00:25:08    -6.652973c -3.86  -4.77c   -2.0000
iter: 976 00:25:17    -6.652972c -3.72  -5.10c   -2.0000
iter: 977 00:25:26    -6.652976c -4.63  -4.66c   -2.0000
iter: 978 00:25:35    -6.652967c -3.26  -4.47c   -2.0000
iter: 979 00:25:44    -6.652975c -4.43  -4.47c   -2.0000
iter: 980 00:25:53    -6.652976c -5.28  -5.02c   -2.0000
iter: 981 00:26:02    -6.652976c -5.88  -5.34c   -2.0000
iter: 982 00:26:11    -6.652976c -5.42  -5.60c   -2.0000
iter: 983 00:26:20    -6.652975c -4.61  -5.24c   -2.0000
iter: 984 00:26:29    -6.652973c -3.64  -4.93c   -2.0000
iter: 985 00:26:38    -6.652975c -4.79  -4.83c   -2.0000
iter: 986 00:26:47    -6.652975c -4.56  -4.91c   -2.0000
iter: 987 00:26:56    -6.652972c -3.42  -4.34c   -2.0000
iter: 988 00:27:05    -6.652976c -4.97  -4.24c   -2.0000
iter: 989 00:27:14    -6.652972c -3.82  -4.48c   -2.0000
iter: 990 00:27:23    -6.652975c -4.56  -4.76c   -2.0000
iter: 991 00:27:32    -6.652975c -4.18  -4.95c   -2.0000
iter: 992 00:27:41    -6.652973c -3.79  -4.74c   -2.0000
iter: 993 00:27:50    -6.652975c -4.38  -4.64c   -2.0000
iter: 994 00:27:59    -6.652914c -2.40  -4.06c   -2.0000
iter: 995 00:28:08    -6.652958c -2.94  -3.86    -2.0000
iter: 996 00:28:17    -6.652975c -4.33  -4.20c   -2.0000
iter: 997 00:28:26    -6.652927c -2.51  -4.06c   -2.0000
iter: 998 00:28:35    -6.652970c -3.43  -3.93    -2.0000
iter: 999 00:28:44    -6.652976c -5.28  -4.46c   -2.0000
iter:1000 00:28:53    -6.652976c -5.29  -5.60c   -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


