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

User:   aes38@compute-19
Date:   Fri Oct  6 21:58:00 2023
Arch:   x86_64
Pid:    48201
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/sic/sixthext
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/ethylene/complex/lcao/sixthext/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:
  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: -2105.216880  # 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*148 grid
  Fine grid: 264*288*296 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*296 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: 139.18 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 28.25 MiB
    Density: 15.11 MiB
      Arrays: 15.00 MiB
      Localized functions: 0.10 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.16 MiB
      Arrays: 11.15 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 1.98 MiB
      C [qnM]: 0.10 MiB
      S, T [2 x qmm]: 0.20 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 1.69 MiB

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

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 80
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:
  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: -2105.216880  # 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: 189.41 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 28.25 MiB
    Density: 15.11 MiB
      Arrays: 15.00 MiB
      Localized functions: 0.10 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.16 MiB
      Arrays: 11.15 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 1.98 MiB
      C [qnM]: 0.10 MiB
      S, T [2 x qmm]: 0.20 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 1.69 MiB

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

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 80
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

              .------------------------------------------------.  
             /|                                                |  
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  /           |                                                |  
 *            |                                                |  
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 |            |                                                |  
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 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
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 |            .------------------------------------------------.  
 |           /                                                /   
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 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 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   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  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 21:58:24   -19.679514         -15.68c   -2.0000
iter:   2 21:58:38   -19.693058         -15.66c   -2.0000
iter:   3 21:58:51   -19.700756         -15.46c   -2.0000
iter:   4 21:59:04   -19.702893         -15.45c   -2.0000
iter:   5 21:59:18   -19.698608c        -15.75c   -2.0000
iter:   6 21:59:31   -19.703973c        -15.70c   -2.0000
iter:   7 21:59:45   -19.703391c        -15.63c   -2.0000
iter:   8 21:59:58   -19.703131c        -15.54c   -2.0000
iter:   9 22:00:12   -19.703161c        -15.70c   -2.0000
iter:  10 22:00:25   -19.703093c        -15.58c   -2.0000
iter:  11 22:00:39   -19.703089c        -15.65c   -2.0000
iter:  12 22:00:52   -19.418224  +1.57  -1.66    -2.0000
iter:  13 22:01:05   -19.688208  +1.31  -2.26    -2.0000
iter:  14 22:01:19   -19.780610  +1.04  -2.31    -2.0000
iter:  15 22:01:32   -19.009752  +1.93  -1.95    -2.0000
iter:  16 22:01:46   -19.791236  +0.95  -1.86    -2.0000
iter:  17 22:01:59   -19.599422  +1.42  -2.23    -2.0000
iter:  18 22:02:13   -19.892493  -0.23  -2.14    -2.0000
iter:  19 22:02:26   -19.899092  -0.79  -2.96    -2.0000
iter:  20 22:02:40   -19.716775  +1.02  -2.36    -2.0000
iter:  21 22:02:53   -19.552967  +1.34  -2.11    -2.0000
iter:  22 22:03:07   -19.801553  +0.92  -2.19    -2.0000
iter:  23 22:03:20   -19.875284  +0.23  -2.61    -2.0000
iter:  24 22:03:33   -19.899161  -0.66  -2.95    -2.0000
iter:  25 22:03:47   -19.871285  +0.41  -2.92    -2.0000
iter:  26 22:04:00   -19.902513  -1.48  -2.91    -2.0000
iter:  27 22:04:14   -19.902848  -1.70  -4.07c   -2.0000
iter:  28 22:04:27   -19.901938c -1.01  -4.19c   -2.0000
iter:  29 22:04:41   -19.006366  +1.94  -1.96    -2.0000
iter:  30 22:04:54   -19.899872  -0.63  -1.97    -2.0000
iter:  31 22:05:08   -19.903046  -1.58  -2.80    -2.0000
iter:  32 22:05:21   -19.902650c -1.37  -3.64    -2.0000
iter:  33 22:05:35   -19.843608  +0.63  -2.57    -2.0000
iter:  34 22:05:48   -19.901117  -0.75  -2.58    -2.0000
iter:  35 22:06:02   -18.828394  +1.80  -1.61    -2.0000
iter:  36 22:06:15   -19.903088  -1.58  -1.60    -2.0000
iter:  37 22:06:28   -19.903155  -1.53  -3.80    -2.0000
iter:  38 22:06:42   -19.903172c -1.57  -4.49c   -2.0000
iter:  39 22:06:55   -19.893800  -0.16  -2.84    -2.0000
iter:  40 22:07:09   -19.833011  +0.67  -2.66    -2.0000
iter:  41 22:07:22   -19.861866  +0.56  -2.69    -2.0000
iter:  42 22:07:36   -19.853384  +0.56  -2.53    -2.0000
iter:  43 22:07:49   -19.805317  +0.80  -2.38    -2.0000
iter:  44 22:08:03   -19.900814  -0.82  -2.48    -2.0000
iter:  45 22:08:16   -19.887465  +0.05  -3.14    -2.0000
iter:  46 22:08:29   -19.894532  -0.07  -3.02    -2.0000
iter:  47 22:08:43   -19.902174  -1.06  -3.31    -2.0000
iter:  48 22:08:56   -19.901424  -0.92  -3.90    -2.0000
iter:  49 22:09:10   -19.903421c -2.28  -3.96    -2.0000
iter:  50 22:09:23   -19.903138c -1.54  -3.82    -2.0000
iter:  51 22:09:37   -19.903231c -1.57  -3.69    -2.0000
iter:  52 22:09:50   -19.889542  +0.02  -3.18    -2.0000
iter:  53 22:10:04   -19.903470  -2.83  -3.18    -2.0000
iter:  54 22:10:17   -19.903495  -3.09  -4.30c   -2.0000
iter:  55 22:10:31   -19.903516c -4.04  -4.54c   -2.0000
iter:  56 22:10:44   -19.903517c -4.19  -5.12c   -2.0000
iter:  57 22:10:57   -19.903516c -4.11  -5.41c   -2.0000
iter:  58 22:11:11   -19.903382c -2.07  -3.94    -2.0000
iter:  59 22:11:24   -19.902904c -1.40  -3.64    -2.0000
iter:  60 22:11:38   -19.903482c -2.46  -3.69    -2.0000
iter:  61 22:11:51   -19.903516c -3.52  -4.26c   -2.0000
iter:  62 22:12:05   -19.903520c -3.76  -4.89c   -2.0000
iter:  63 22:12:18   -19.903520c -3.86  -5.80c   -2.0000
iter:  64 22:12:32   -19.903520c -3.91  -5.76c   -2.0000
iter:  65 22:12:45   -19.903520c -3.84  -5.71c   -2.0000
iter:  66 22:12:58   -19.903519c -3.58  -5.47c   -2.0000
iter:  67 22:13:12   -19.903517c -3.69  -4.84c   -2.0000
iter:  68 22:13:25   -19.903211c -1.70  -3.44    -2.0000
iter:  69 22:13:39   -19.903511c -2.99  -3.48    -2.0000
iter:  70 22:13:52   -19.903439c -2.08  -4.10c   -2.0000
iter:  71 22:14:06   -19.903506c -3.00  -3.97    -2.0000
iter:  72 22:14:19   -19.903362c -2.16  -3.54    -2.0000
iter:  73 22:14:33   -19.899871c -0.67  -2.50    -2.0000
iter:  74 22:14:46   -19.903392c -1.76  -2.66    -2.0000
iter:  75 22:15:00   -19.903404c -1.84  -3.29    -2.0000
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iter: 900 01:20:09   -19.517833  +1.53  -2.37    -2.0000
iter: 901 01:20:22   -19.893160  +0.03  -2.35    -2.0000
iter: 902 01:20:35   -19.823821  +0.87  -2.60    -2.0000
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iter: 904 01:21:02   -19.892723  -0.13  -2.37    -2.0000
iter: 905 01:21:16   -19.893904  +0.10  -2.95    -2.0000
iter: 906 01:21:29   -19.901581  -0.50  -3.19    -2.0000
iter: 907 01:21:43   -19.904781  -0.73  -3.41    -2.0000
iter: 908 01:21:56   -19.904416c -0.71  -4.29c   -2.0000
iter: 909 01:22:10   -19.901373c -0.61  -3.49    -2.0000
iter: 910 01:22:23   -19.868609  +0.35  -2.78    -2.0000
iter: 911 01:22:37   -19.887958  +0.30  -2.58    -2.0000
iter: 912 01:22:50   -19.896996  -0.31  -2.92    -2.0000
iter: 913 01:23:03   -19.030925  +1.82  -2.08    -2.0000
iter: 914 01:23:17   -19.247854  +1.60  -2.40    -2.0000
iter: 915 01:23:30   -19.705271  +1.24  -2.08    -2.0000
iter: 916 01:23:44   -19.630939  +1.29  -2.20    -2.0000
iter: 917 01:23:57   -19.737715  +1.12  -2.33    -2.0000
iter: 918 01:24:11   -19.380608  +1.64  -2.21    -2.0000
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iter: 922 01:25:05   -19.862397  +0.31  -2.43    -2.0000
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iter: 925 01:25:45   -19.096371  +1.84  -2.00    -2.0000
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iter: 940 01:29:07   -19.576658  +1.32  -1.89    -2.0000
iter: 941 01:29:21   -19.881593  +1.29  -2.25    -2.0000
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iter: 944 01:30:01   -20.037800  +0.81  -2.57    -2.0000
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iter: 949 01:31:08   -19.516156  +1.56  -1.99    -2.0000
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iter: 970 01:35:51   -19.038826  +1.70  -2.12    -2.0000
iter: 971 01:36:05   -18.814557  +1.66  -2.14    -2.0000
iter: 972 01:36:18   -19.791289  +0.95  -2.17    -2.0000
iter: 973 01:36:32   -19.731681  +1.12  -2.86    -2.0000
iter: 974 01:36:45   -19.685194  +1.34  -2.60    -2.0000
iter: 975 01:36:59   -19.835783  +0.81  -2.61    -2.0000
iter: 976 01:37:12   -19.862197  +0.58  -3.20    -2.0000
iter: 977 01:37:26   -19.901434  +0.24  -2.80    -2.0000
iter: 978 01:37:39   -19.460787  +1.60  -2.07    -2.0000
iter: 979 01:37:52   -19.861927  +0.74  -2.06    -2.0000
iter: 980 01:38:06   -19.903669  -0.10  -2.46    -2.0000
iter: 981 01:38:19   -19.912594  -0.05  -3.04    -2.0000
iter: 982 01:38:33   -19.912457  -0.04  -4.95c   -2.0000
iter: 983 01:38:46   -19.901925  -0.13  -3.27    -2.0000
iter: 984 01:39:00   -19.886611  -0.03  -2.90    -2.0000
iter: 985 01:39:13   -19.868864  +0.24  -2.87    -2.0000
iter: 986 01:39:27   -19.713317  +1.21  -2.41    -2.0000
iter: 987 01:39:40   -19.771277  +0.95  -2.23    -2.0000
iter: 988 01:39:54   -19.876165  +0.18  -2.55    -2.0000
iter: 989 01:40:07   -19.178382  +1.71  -2.22    -2.0000
iter: 990 01:40:21   -18.696372  +2.05  -2.09    -2.0000
iter: 991 01:40:34   -19.686253  +1.16  -2.02    -2.0000
iter: 992 01:40:48   -19.003344  +1.82  -2.06    -2.0000
iter: 993 01:41:01   -19.811839  +0.81  -2.12    -2.0000
iter: 994 01:41:15   -18.938369  +1.92  -2.06    -2.0000
iter: 995 01:41:28   -19.518382  +1.43  -2.23    -2.0000
iter: 996 01:41:42   -19.401408  +1.62  -2.09    -2.0000
iter: 997 01:41:55   -19.355280  +1.58  -2.08    -2.0000
iter: 998 01:42:08   -19.663297  +1.39  -2.16    -2.0000
iter: 999 01:42:22   -19.842169  +0.59  -2.36    -2.0000
iter:1000 01:42:35   -19.889034  -0.24  -2.57    -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


