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

User:   aes38@compute-15
Date:   Fri Oct  6 21:57:50 2023
Arch:   x86_64
Pid:    47591
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/sic/fourthext
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/fourthext/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: 140.82 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: 190.89 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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    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
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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 21:58:17   -20.400689         -15.55c   -2.0000
iter:   2 21:58:30   -20.451193         -15.41c   -2.0000
iter:   3 21:58:44   -20.451626         -15.55c   -2.0000
iter:   4 21:58:57   -20.451613c        -15.47c   -2.0000
iter:   5 21:59:10   -20.451723c        -15.46c   -2.0000
iter:   6 21:59:23   -20.451737c        -15.52c   -2.0000
iter:   7 21:59:37   -20.451706c        -15.56c   -2.0000
iter:   8 21:59:50   -20.285681  +1.45  -1.51    -2.0000
iter:   9 22:00:03   -20.131141  +1.65  -2.09    -2.0000
iter:  10 22:00:17   -19.818418  +1.81  -2.00    -2.0000
iter:  11 22:00:30   -20.620819  +0.52  -2.13    -2.0000
iter:  12 22:00:43   -20.672660  -0.01  -2.35    -2.0000
iter:  13 22:00:57   -20.685000  -0.25  -2.76    -2.0000
iter:  14 22:01:10   -20.670458  +0.03  -2.77    -2.0000
iter:  15 22:01:23   -19.930631  +1.38  -1.56    -2.0000
iter:  16 22:01:37   -20.669391  +0.05  -1.47    -2.0000
iter:  17 22:01:50   -20.708007  -0.48  -2.16    -2.0000
iter:  18 22:02:03   -20.702905  -0.12  -3.63    -2.0000
iter:  19 22:02:16   -20.672305  +0.50  -3.13    -2.0000
iter:  20 22:02:30   -19.766093  +1.95  -2.09    -2.0000
iter:  21 22:02:43   -19.408487  +2.03  -2.29    -2.0000
iter:  22 22:02:56   -20.445077  +1.22  -1.99    -2.0000
iter:  23 22:03:10   -20.697750  -0.04  -2.35    -2.0000
iter:  24 22:03:23   -20.688534  +0.29  -2.62    -2.0000
iter:  25 22:03:36   -20.699090  -0.01  -2.59    -2.0000
iter:  26 22:03:50   -20.712343  -1.00  -2.93    -2.0000
iter:  27 22:04:03   -20.713144  -1.00  -3.58    -2.0000
iter:  28 22:04:16   -20.713332c -1.08  -4.24c   -2.0000
iter:  29 22:04:29   -20.712777c -1.04  -3.70    -2.0000
iter:  30 22:04:43   -20.671829  +0.21  -2.68    -2.0000
iter:  31 22:04:56   -20.710484  -0.76  -2.40    -2.0000
iter:  32 22:05:09   -20.714753  -1.65  -3.12    -2.0000
iter:  33 22:05:23   -20.714834c -1.60  -3.34    -2.0000
iter:  34 22:05:36   -20.714866c -2.19  -3.28    -2.0000
iter:  35 22:05:49   -20.715107c -2.60  -3.74    -2.0000
iter:  36 22:06:03   -20.715098c -2.58  -5.20c   -2.0000
iter:  37 22:06:16   -20.699562  -0.34  -2.33    -2.0000
iter:  38 22:06:29   -20.714329  -1.38  -2.12    -2.0000
iter:  39 22:06:42   -20.624443  +0.69  -2.65    -2.0000
iter:  40 22:06:56   -20.641043  +0.69  -2.97    -2.0000
iter:  41 22:07:09   -20.655918  +0.70  -2.93    -2.0000
iter:  42 22:07:22   -20.712862  -0.96  -3.03    -2.0000
iter:  43 22:07:36   -20.715142  -1.87  -3.56    -2.0000
iter:  44 22:07:49   -20.694551  +0.19  -2.83    -2.0000
iter:  45 22:08:02   -20.713862  -0.97  -2.84    -2.0000
iter:  46 22:08:16   -20.715198  -1.70  -3.44    -2.0000
iter:  47 22:08:29   -20.701656  -0.30  -2.88    -2.0000
iter:  48 22:08:42   -20.715372  -2.46  -2.90    -2.0000
iter:  49 22:08:55   -20.715440  -2.63  -4.12c   -2.0000
iter:  50 22:09:09   -20.715317c -2.42  -3.83    -2.0000
iter:  51 22:09:22   -20.714614c -1.61  -3.22    -2.0000
iter:  52 22:09:35   -20.711487c -0.88  -2.86    -2.0000
iter:  53 22:09:49   -20.712009c -0.62  -2.49    -2.0000
iter:  54 22:10:02   -20.714219c -1.37  -2.75    -2.0000
iter:  55 22:10:15   -20.714435c -1.65  -3.01    -2.0000
iter:  56 22:10:29   -20.714977c -1.99  -3.45    -2.0000
iter:  57 22:10:42   -20.714453c -1.53  -3.63    -2.0000
iter:  58 22:10:55   -20.681693  +0.22  -2.76    -2.0000
iter:  59 22:11:09   -20.701670  +0.03  -3.02    -2.0000
iter:  60 22:11:22   -20.685400  +0.38  -2.57    -2.0000
iter:  61 22:11:35   -20.712310  -0.68  -2.65    -2.0000
iter:  62 22:11:48   -20.714977  -1.18  -3.40    -2.0000
iter:  63 22:12:02   -20.714535c -1.14  -3.31    -2.0000
iter:  64 22:12:15   -20.715093c -1.32  -3.82    -2.0000
iter:  65 22:12:28   -20.713844c -0.76  -3.42    -2.0000
iter:  66 22:12:42   -20.715489c -1.60  -3.64    -2.0000
iter:  67 22:12:55   -20.713913c -1.27  -3.59    -2.0000
iter:  68 22:13:08   -20.701551  -0.46  -2.69    -2.0000
iter:  69 22:13:22   -20.694056  +0.40  -2.03    -2.0000
iter:  70 22:13:35   -20.692760  +0.15  -2.18    -2.0000
iter:  71 22:13:48   -20.729848  +0.40  -1.81    -2.0000
iter:  72 22:14:01   -20.734040  +0.38  -3.68    -2.0000
iter:  73 22:14:15   -20.692400  +0.09  -1.96    -2.0000
iter:  74 22:14:28   -20.713587  -0.95  -2.47    -2.0000
iter:  75 22:14:41   -20.715468  -1.44  -3.02    -2.0000
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iter: 909 01:19:48   -20.567384  +0.60  -2.15    -2.0000
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iter: 912 01:20:28   -20.493166  +0.86  -2.31    -2.0000
iter: 913 01:20:41   -20.341157  +1.08  -2.23    -2.0000
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iter: 942 01:27:08   -20.718003  -0.04  -2.10    -2.0000
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iter: 960 01:31:09   -20.705330  -0.29  -4.23c   -2.0000
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iter: 970 01:33:22   -20.097849  +1.46  -2.18    -2.0000
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iter: 972 01:33:49   -19.868200  +1.93  -1.98    -2.0000
iter: 973 01:34:02   -20.618140  +0.53  -2.03    -2.0000
iter: 974 01:34:15   -20.662992  +0.41  -2.72    -2.0000
iter: 975 01:34:29   -20.055019  +1.69  -2.02    -2.0000
iter: 976 01:34:42   -20.415712  +1.37  -2.07    -2.0000
iter: 977 01:34:55   -20.057372  +1.71  -2.04    -2.0000
iter: 978 01:35:09   -20.690902  -0.19  -1.98    -2.0000
iter: 979 01:35:22   -20.695446  -0.39  -3.45    -2.0000
iter: 980 01:35:35   -20.598069  +0.62  -2.33    -2.0000
iter: 981 01:35:49   -20.672291  +0.73  -2.03    -2.0000
iter: 982 01:36:02   -20.636362  +0.83  -2.44    -2.0000
iter: 983 01:36:15   -20.691301  +0.56  -2.25    -2.0000
iter: 984 01:36:29   -20.728884  +0.29  -2.93    -2.0000
iter: 985 01:36:42   -20.669240  +0.23  -2.49    -2.0000
iter: 986 01:36:55   -20.677202  -0.08  -2.43    -2.0000
iter: 987 01:37:09   -20.693992  -0.39  -2.93    -2.0000
iter: 988 01:37:22   -20.691954  -0.34  -3.90    -2.0000
iter: 989 01:37:35   -20.158528  +1.30  -2.05    -2.0000
iter: 990 01:37:49   -20.014145  +1.84  -1.99    -2.0000
iter: 991 01:38:02   -20.025793  +1.70  -2.19    -2.0000
iter: 992 01:38:15   -20.675168  +0.20  -2.10    -2.0000
iter: 993 01:38:29   -20.682603  +0.39  -2.70    -2.0000
iter: 994 01:38:42   -20.666634  +0.59  -2.70    -2.0000
iter: 995 01:38:55   -20.617011  +0.70  -2.28    -2.0000
iter: 996 01:39:09   -20.663129  +0.44  -2.55    -2.0000
iter: 997 01:39:22   -20.707454  -0.39  -2.71    -2.0000
iter: 998 01:39:35   -20.708608  -0.41  -3.95    -2.0000
iter: 999 01:39:49   -20.696829  -0.24  -3.03    -2.0000
iter:1000 01:40:02   -20.685560  -0.29  -2.73    -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


