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

User:   aes38@compute-7
Date:   Fri Oct  6 21:57:50 2023
Arch:   x86_64
Pid:    52299
CWD:    /users/home/aes38/Rydberg/new/ammonia/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/ammonia/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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # 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: 144*144*136 grid
  Fine grid: 288*288*272 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 288*288*272 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: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 141.53 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 27.42 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.23 MiB
      Arrays: 11.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 1.02 MiB
      C [qnM]: 0.04 MiB
      S, T [2 x qmm]: 0.07 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 0.91 MiB

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

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 49
Number of valence electrons: 8
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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # 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: 191.11 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 27.42 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.23 MiB
      Arrays: 11.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 1.02 MiB
      C [qnM]: 0.04 MiB
      S, T [2 x qmm]: 0.07 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 0.91 MiB

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

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 49
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

              .----------------------------------------------------.  
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 |            |                   N                                |  
 |            |                 H   H                              |  
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 |            .----------------------------------------------------.  
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 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   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    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 21:58:07    -6.554302         -15.41c   -2.0000
iter:   2 21:58:13    -6.601966         -15.34c   -2.0000
iter:   3 21:58:20    -6.602652         -15.36c   -2.0000
iter:   4 21:58:26    -6.603573c        -15.35c   -2.0000
iter:   5 21:58:32    -5.835549  +2.17  -1.56    -2.0000
iter:   6 21:58:38    -6.491923  +1.60  -1.53    -2.0000
iter:   7 21:58:44    -6.074765  +2.02  -1.92    -2.0000
iter:   8 21:58:50    -6.754977  +0.95  -1.99    -2.0000
iter:   9 21:58:56    -6.623557  +1.41  -1.99    -2.0000
iter:  10 21:59:02    -6.504957  +1.60  -1.85    -2.0000
iter:  11 21:59:08    -6.790134  +0.72  -1.95    -2.0000
iter:  12 21:59:14    -6.795594  +0.67  -3.22    -2.0000
iter:  13 21:59:20    -6.724301  +1.12  -3.09    -2.0000
iter:  14 21:59:27    -6.128519  +1.95  -1.46    -2.0000
iter:  15 21:59:33    -6.205306  +1.83  -2.39    -2.0000
iter:  16 21:59:39    -6.034031  +2.00  -1.72    -2.0000
iter:  17 21:59:45    -6.621409  +1.60  -1.95    -2.0000
iter:  18 21:59:51    -6.112561  +1.80  -1.54    -2.0000
iter:  19 21:59:57    -6.088352  +1.79  -1.37    -2.0000
iter:  20 22:00:04    -5.750923  +2.19  -1.78    -2.0000
iter:  21 22:00:10    -4.387630  +2.63  -1.70    -2.0000
iter:  22 22:00:16    -3.964121  +2.76  -1.73    -2.0000
iter:  23 22:00:22    -3.185800  +2.83  -1.76    -2.0000
iter:  24 22:00:28    -3.699184  +2.74  -1.68    -2.0000
iter:  25 22:00:34    -4.559033  +2.61  -1.77    -2.0000
iter:  26 22:00:40    -4.583397  +2.63  -1.86    -2.0000
iter:  27 22:00:46    -5.414193  +2.45  -1.81    -2.0000
iter:  28 22:00:52    -6.181301  +2.24  -1.90    -2.0000
iter:  29 22:00:59    -6.290439  +1.77  -1.94    -2.0000
iter:  30 22:01:05    -6.346430  +1.82  -1.68    -2.0000
iter:  31 22:01:11    -6.143736  +2.00  -1.88    -2.0000
iter:  32 22:01:17    -5.916001  +1.96  -1.97    -2.0000
iter:  33 22:01:23    -6.809405  +0.99  -1.81    -2.0000
iter:  34 22:01:29    -6.826053  +0.96  -2.93    -2.0000
iter:  35 22:01:35    -6.636869  +1.37  -2.11    -2.0000
iter:  36 22:01:41    -6.147873  +1.86  -1.86    -2.0000
iter:  37 22:01:47    -6.603318  +1.49  -1.70    -2.0000
iter:  38 22:01:53    -6.245724  +1.70  -1.51    -2.0000
iter:  39 22:01:59    -5.637890  +2.12  -1.86    -2.0000
iter:  40 22:02:06    -4.789121  +2.47  -1.75    -2.0000
iter:  41 22:02:12    -5.198776  +2.35  -1.75    -2.0000
iter:  42 22:02:18    -4.433506  +2.53  -1.78    -2.0000
iter:  43 22:02:24    -3.468031  +2.75  -1.64    -2.0000
iter:  44 22:02:30    -4.568215  +2.38  -1.68    -2.0000
iter:  45 22:02:36    -3.611482  +2.69  -1.87    -2.0000
iter:  46 22:02:42    -5.550484  +2.13  -1.63    -2.0000
iter:  47 22:02:48    -5.933030  +1.96  -1.73    -2.0000
iter:  48 22:02:54    -6.426054  +1.67  -1.61    -2.0000
iter:  49 22:03:01    -6.071948  +1.93  -1.85    -2.0000
iter:  50 22:03:07    -6.179645  +1.83  -1.85    -2.0000
iter:  51 22:03:13    -6.402182  +1.51  -1.72    -2.0000
iter:  52 22:03:19    -6.246538  +2.10  -1.85    -2.0000
iter:  53 22:03:25    -6.592489  +1.24  -1.80    -2.0000
iter:  54 22:03:31    -6.677850  +0.82  -2.12    -2.0000
iter:  55 22:03:37    -5.841907  +2.04  -1.99    -2.0000
iter:  56 22:03:43    -6.699222  +0.53  -1.96    -2.0000
iter:  57 22:03:49    -6.718162  +0.35  -2.86    -2.0000
iter:  58 22:03:55    -5.864132  +2.06  -1.80    -2.0000
iter:  59 22:04:02    -5.979993  +1.93  -1.77    -2.0000
iter:  60 22:04:08    -6.451028  +1.69  -1.86    -2.0000
iter:  61 22:04:14    -5.737409  +2.15  -1.80    -2.0000
iter:  62 22:04:20    -6.216364  +1.89  -2.00    -2.0000
iter:  63 22:04:26    -6.570688  +1.26  -2.02    -2.0000
iter:  64 22:04:32    -6.475896  +1.61  -2.14    -2.0000
iter:  65 22:04:38    -6.476049  +1.61  -1.79    -2.0000
iter:  66 22:04:44    -6.741056  +0.84  -1.93    -2.0000
iter:  67 22:04:51    -6.515121  +1.63  -2.40    -2.0000
iter:  68 22:04:57    -6.743905  +0.76  -2.41    -2.0000
iter:  69 22:05:03    -6.731035  +0.68  -2.90    -2.0000
iter:  70 22:05:09    -6.507676  +1.70  -2.21    -2.0000
iter:  71 22:05:15    -6.684728  +1.01  -2.19    -2.0000
iter:  72 22:05:21    -6.182192  +1.81  -1.55    -2.0000
iter:  73 22:05:27    -6.375699  +1.81  -1.55    -2.0000
iter:  74 22:05:33    -6.499934  +1.88  -1.53    -2.0000
iter:  75 22:05:39    -6.111035  +2.03  -1.52    -2.0000
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iter: 909 23:30:32    -6.870641  +0.51  -3.55    -2.0000
iter: 910 23:30:38    -6.815547  +1.04  -2.38    -2.0000
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iter: 912 23:30:50    -6.772000  +1.10  -2.09    -2.0000
iter: 913 23:30:56    -5.953538  +2.18  -1.76    -2.0000
iter: 914 23:31:03    -5.435488  +2.41  -1.75    -2.0000
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iter: 972 23:36:57    -4.576155  +2.69  -1.82    -2.0000
iter: 973 23:37:03    -3.556217  +2.84  -1.71    -2.0000
iter: 974 23:37:09    -3.732528  +2.84  -1.69    -2.0000
iter: 975 23:37:15    -4.516442  +2.85  -1.74    -2.0000
iter: 976 23:37:21    -3.305454  +3.10  -1.81    -2.0000
iter: 977 23:37:27    -3.016544  +3.11  -1.63    -2.0000
iter: 978 23:37:33    -2.315886  +3.16  -1.60    -2.0000
iter: 979 23:37:39    -4.978800  +2.80  -1.58    -2.0000
iter: 980 23:37:46    -4.342485  +2.80  -1.87    -2.0000
iter: 981 23:37:52    -4.783978  +2.67  -1.95    -2.0000
iter: 982 23:37:58    -6.521871  +1.95  -1.79    -2.0000
iter: 983 23:38:04    -6.834695  +1.69  -1.86    -2.0000
iter: 984 23:38:10    -6.694239  +1.90  -1.72    -2.0000
iter: 985 23:38:16    -6.574338  +1.99  -1.83    -2.0000
iter: 986 23:38:22    -7.114878  +1.42  -1.95    -2.0000
iter: 987 23:38:28    -7.058496  +1.46  -2.62    -2.0000
iter: 988 23:38:34    -7.071489  +1.65  -2.24    -2.0000
iter: 989 23:38:40    -6.018105  +2.35  -1.72    -2.0000
iter: 990 23:38:47    -5.144645  +2.58  -1.64    -2.0000
iter: 991 23:38:53    -4.891363  +2.64  -1.69    -2.0000
iter: 992 23:38:59    -4.040534  +2.86  -1.79    -2.0000
iter: 993 23:39:05    -4.565232  +2.79  -1.77    -2.0000
iter: 994 23:39:11    -5.810711  +2.56  -1.71    -2.0000
iter: 995 23:39:17    -5.821760  +2.44  -1.89    -2.0000
iter: 996 23:39:23    -4.991052  +2.61  -1.82    -2.0000
iter: 997 23:39:29    -5.306318  +2.48  -1.71    -2.0000
iter: 998 23:39:35    -6.773151  +1.93  -1.70    -2.0000
iter: 999 23:39:41    -6.889925  +1.86  -2.02    -2.0000
iter:1000 23:39:48    -7.224083  +1.56  -2.01    -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


