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

User:   aes38@compute-73
Date:   Sun Oct 22 03:01:32 2023
Arch:   x86_64
Pid:    710708
CWD:    /users/home/aes38/Rydberg/new/ethylene/gmf/seventhext
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:  /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: 8
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ethylene/complex/lcao/seventhext/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: 414.71 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 171.04 MiB
    Density: 92.38 MiB
      Arrays: 91.75 MiB
      Localized functions: 0.63 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.22 MiB
      Arrays: 68.17 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.05 MiB
    Wavefunctions: 10.44 MiB
      C [qnM]: 0.10 MiB
      S, T [2 x qmm]: 0.20 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 10.15 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

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: True,
                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: 414.71 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 171.04 MiB
    Density: 92.38 MiB
      Arrays: 91.75 MiB
      Localized functions: 0.63 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.22 MiB
      Arrays: 68.17 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.05 MiB
    Wavefunctions: 10.44 MiB
      C [qnM]: 0.10 MiB
      S, T [2 x qmm]: 0.20 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 10.15 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

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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  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  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 03:03:40   -19.049710         -15.72c   -2.0000
iter:   2 03:04:47   -19.059099         -15.60c   -2.0000
iter:   3 03:05:53   -19.059185         -15.57c   -2.0000
iter:   4 03:07:01   -19.059190c        -15.55c   -2.0000
iter:   5 03:08:08   -19.059227c        -15.51c   -2.0000
iter:   6 03:09:15   -19.059191c        -15.56c   -2.0000
iter:   7 03:10:22   -18.624266  +1.50  -1.63    -2.0000
iter:   8 03:11:29   -18.826379  +1.37  -2.18    -2.0000
iter:   9 03:12:37   -18.209229  +1.80  -2.25    -2.0000
iter:  10 03:13:43   -18.049159  +1.99  -1.79    -2.0000
iter:  11 03:14:49   -19.127181  +0.93  -1.94    -2.0000
iter:  12 03:15:55   -18.491981  +1.67  -2.10    -2.0000
iter:  13 03:17:00   -19.216753  +0.42  -2.04    -2.0000
iter:  14 03:18:07   -19.091731  +1.13  -2.10    -2.0000
iter:  15 03:19:14   -19.110585  +0.85  -2.16    -2.0000
iter:  16 03:20:19   -19.216468  +0.35  -2.18    -2.0000
iter:  17 03:21:24   -18.484664  +1.67  -2.07    -2.0000
iter:  18 03:22:33   -19.255413  -0.67  -1.98    -2.0000
iter:  19 03:23:40   -19.260163  -0.90  -3.03    -2.0000
iter:  20 03:24:47   -18.523084  +1.63  -2.15    -2.0000
iter:  21 03:25:55   -19.162784  +0.29  -2.20    -2.0000
iter:  22 03:27:01   -18.827370  +1.34  -2.33    -2.0000
iter:  23 03:28:08   -19.046208  +0.96  -2.27    -2.0000
iter:  24 03:29:16   -18.353369  +1.85  -2.17    -2.0000
iter:  25 03:30:24   -19.245842  +0.10  -2.12    -2.0000
iter:  26 03:31:31   -18.526891  +1.80  -1.97    -2.0000
iter:  27 03:32:38   -19.254321  -0.52  -1.94    -2.0000
iter:  28 03:33:45   -19.258617  -0.48  -3.14    -2.0000
iter:  29 03:34:51   -19.202256  +0.47  -2.73    -2.0000
iter:  30 03:35:58   -19.263227  -1.07  -2.70    -2.0000
iter:  31 03:37:05   -19.263250  -1.05  -3.19    -2.0000
iter:  32 03:38:13   -19.223445  +0.47  -2.59    -2.0000
iter:  33 03:39:21   -19.264452  -1.26  -2.59    -2.0000
iter:  34 03:40:28   -19.264436  -1.26  -5.32c   -2.0000
iter:  35 03:41:24   -19.261928c -0.57  -3.43    -2.0000
iter:  36 03:42:17   -19.263413c -1.03  -3.17    -2.0000
iter:  37 03:43:10   -19.243866  +0.22  -2.89    -2.0000
iter:  38 03:44:01   -19.260807  -0.78  -2.76    -2.0000
iter:  39 03:44:53   -18.629453  +1.57  -2.07    -2.0000
iter:  40 03:45:45   -18.820229  +1.40  -2.19    -2.0000
iter:  41 03:46:37   -18.737164  +1.57  -2.13    -2.0000
iter:  42 03:47:29   -18.291716  +1.80  -2.26    -2.0000
iter:  43 03:48:22   -18.478366  +1.40  -2.22    -2.0000
iter:  44 03:49:14   -19.208093  +0.56  -2.21    -2.0000
iter:  45 03:50:05   -18.698708  +1.59  -2.21    -2.0000
iter:  46 03:50:57   -19.254804  -0.37  -2.14    -2.0000
iter:  47 03:51:48   -18.578836  +1.57  -2.08    -2.0000
iter:  48 03:52:40   -19.213627  +0.21  -2.08    -2.0000
iter:  49 03:53:33   -19.260546  -0.68  -2.94    -2.0000
iter:  50 03:54:26   -19.262073  -0.67  -2.76    -2.0000
iter:  51 03:55:18   -19.256878c -0.21  -2.91    -2.0000
iter:  52 03:56:10   -19.264902  -1.04  -3.05    -2.0000
iter:  53 03:57:02   -19.265814  -1.16  -3.51    -2.0000
iter:  54 03:57:54   -18.549824  +1.62  -1.94    -2.0000
iter:  55 03:58:46   -19.265932  -1.19  -1.94    -2.0000
iter:  56 03:59:39   -19.264408  -1.05  -3.25    -2.0000
iter:  57 04:00:31   -19.265578c -0.96  -3.09    -2.0000
iter:  58 04:01:22   -18.525204  +1.62  -2.16    -2.0000
iter:  59 04:02:15   -19.227930  +0.36  -2.22    -2.0000
iter:  60 04:03:07   -18.532062  +1.65  -2.02    -2.0000
iter:  61 04:03:59   -17.795007  +1.98  -1.94    -2.0000
iter:  62 04:04:50   -19.095805  +0.95  -1.90    -2.0000
iter:  63 04:05:42   -19.242902  +0.26  -2.49    -2.0000
iter:  64 04:06:32   -19.250234  +0.08  -2.72    -2.0000
iter:  65 04:07:24   -19.228534  +0.31  -2.60    -2.0000
iter:  66 04:08:14   -19.231018  +0.30  -2.56    -2.0000
iter:  67 04:09:06   -18.951913  +1.05  -2.38    -2.0000
iter:  68 04:09:57   -19.130638  +0.76  -2.15    -2.0000
iter:  69 04:10:49   -19.261726  -0.55  -2.44    -2.0000
iter:  70 04:11:41   -19.218910  +0.46  -2.51    -2.0000
iter:  71 04:12:32   -19.258433  -0.37  -2.79    -2.0000
iter:  72 04:13:23   -19.264942  -0.70  -3.09    -2.0000
iter:  73 04:14:13   -19.162170  +0.84  -2.68    -2.0000
iter:  74 04:15:05   -19.265958  -0.88  -2.80    -2.0000
iter:  75 04:15:56   -19.259174  -0.14  -2.96    -2.0000
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iter: 949 10:25:18   -20.496777  +1.20  -2.12    -2.0000
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iter: 972 10:34:20   -17.436502  +2.34  -2.11    -2.0000
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iter: 979 10:37:04   -19.240365  +1.88  -1.90    -2.0000
iter: 980 10:37:28   -19.572909  +1.79  -2.00    -2.0000
iter: 981 10:37:51   -19.604233  +1.60  -1.86    -2.0000
iter: 982 10:38:15   -19.433612  +1.83  -2.10    -2.0000
iter: 983 10:38:38   -19.639244  +1.59  -1.97    -2.0000
iter: 984 10:39:02   -19.931855  +1.45  -1.78    -2.0000
iter: 985 10:39:25   -19.371453  +1.72  -1.91    -2.0000
iter: 986 10:39:49   -20.177921  +1.06  -1.79    -2.0000
iter: 987 10:40:13   -20.263545  +0.94  -2.51    -2.0000
iter: 988 10:40:36   -19.895845  +1.32  -2.29    -2.0000
iter: 989 10:41:00   -19.298188  +1.82  -2.12    -2.0000
iter: 990 10:41:23   -19.355181  +1.85  -2.25    -2.0000
iter: 991 10:41:47   -18.421330  +2.28  -2.05    -2.0000
iter: 992 10:42:10   -17.781053  +2.39  -2.02    -2.0000
iter: 993 10:42:34   -17.551141  +2.30  -2.11    -2.0000
iter: 994 10:42:57   -18.596185  +2.10  -1.94    -2.0000
iter: 995 10:43:21   -18.543185  +2.00  -2.17    -2.0000
iter: 996 10:43:44   -19.842872  +1.47  -1.96    -2.0000
iter: 997 10:44:08   -19.299766  +1.90  -2.11    -2.0000
iter: 998 10:44:31   -19.736501  +1.38  -2.13    -2.0000
iter: 999 10:44:54   -20.311549  +1.05  -2.31    -2.0000
iter:1000 10:45:08   -20.342935  +1.03  -3.20    -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


