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

User:   aes38@compute-13
Date:   Fri Oct  6 21:57:50 2023
Arch:   x86_64
Pid:    47313
CWD:    /users/home/aes38/Rydberg/new/ethylene/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/ethylene/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:
  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: 139.27 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: 189.66 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 21:58:17   -19.282139         -15.10c   -2.0000
iter:   2 21:58:30   -19.291509         -15.11c   -2.0000
iter:   3 21:58:44   -19.291587         -14.85c   -2.0000
iter:   4 21:58:57   -19.291659c        -14.90c   -2.0000
iter:   5 21:59:10   -19.291560c        -15.02c   -2.0000
iter:   6 21:59:24   -19.291567c        -15.03c   -2.0000
iter:   7 21:59:37   -18.836344  +1.64  -1.59    -2.0000
iter:   8 21:59:51   -19.149170  +1.38  -1.82    -2.0000
iter:   9 22:00:04   -18.720640  +1.68  -1.85    -2.0000
iter:  10 22:00:17   -19.417555  +0.39  -1.90    -2.0000
iter:  11 22:00:31   -19.408444  +0.64  -2.51    -2.0000
iter:  12 22:00:44   -19.424490  +0.54  -3.09    -2.0000
iter:  13 22:00:58   -19.373384  +0.96  -2.42    -2.0000
iter:  14 22:01:11   -19.479466  -0.22  -2.34    -2.0000
iter:  15 22:01:24   -19.472479  +0.32  -2.60    -2.0000
iter:  16 22:01:38   -19.465667  +0.22  -2.54    -2.0000
iter:  17 22:01:51   -19.492207  -0.74  -2.91    -2.0000
iter:  18 22:02:04   -19.490712  -0.62  -3.48    -2.0000
iter:  19 22:02:18   -19.474259  +0.00  -2.67    -2.0000
iter:  20 22:02:31   -18.875040  +1.58  -1.95    -2.0000
iter:  21 22:02:45   -19.419652  +0.56  -2.00    -2.0000
iter:  22 22:02:58   -19.387143  +0.80  -2.85    -2.0000
iter:  23 22:03:11   -18.822614  +1.58  -1.82    -2.0000
iter:  24 22:03:25   -19.461486  +0.26  -1.83    -2.0000
iter:  25 22:03:38   -19.384244  +0.89  -2.64    -2.0000
iter:  26 22:03:51   -18.716899  +1.68  -2.11    -2.0000
iter:  27 22:04:05   -19.480928  -0.07  -2.07    -2.0000
iter:  28 22:04:18   -19.490378  -0.47  -2.87    -2.0000
iter:  29 22:04:32   -19.493843  -0.94  -3.23    -2.0000
iter:  30 22:04:45   -19.495352c -1.23  -3.48    -2.0000
iter:  31 22:04:58   -19.494725c -1.04  -3.74    -2.0000
iter:  32 22:05:12   -19.449020  +0.39  -2.71    -2.0000
iter:  33 22:05:25   -19.492708  -0.67  -2.70    -2.0000
iter:  34 22:05:39   -19.483407  -0.42  -2.58    -2.0000
iter:  35 22:05:52   -19.480223  -0.08  -2.22    -2.0000
iter:  36 22:06:05   -19.377372  +0.83  -2.17    -2.0000
iter:  37 22:06:19   -19.496816  -1.26  -2.26    -2.0000
iter:  38 22:06:32   -18.896507  +1.72  -1.85    -2.0000
iter:  39 22:06:46   -17.333430  +2.34  -1.89    -2.0000
iter:  40 22:06:59   -17.577206  +2.24  -2.13    -2.0000
iter:  41 22:07:12   -17.592955  +2.22  -2.15    -2.0000
iter:  42 22:07:26   -17.732777  +2.23  -2.08    -2.0000
iter:  43 22:07:39   -18.533495  +1.80  -1.92    -2.0000
iter:  44 22:07:52   -18.880336  +1.65  -2.14    -2.0000
iter:  45 22:08:06   -18.764936  +1.69  -2.17    -2.0000
iter:  46 22:08:19   -18.111186  +2.02  -2.10    -2.0000
iter:  47 22:08:33   -19.099262  +1.24  -2.08    -2.0000
iter:  48 22:08:46   -19.305647  +0.97  -2.23    -2.0000
iter:  49 22:08:59   -18.655855  +1.78  -2.05    -2.0000
iter:  50 22:09:13   -19.016597  +1.48  -1.94    -2.0000
iter:  51 22:09:26   -18.885347  +1.65  -2.22    -2.0000
iter:  52 22:09:39   -19.335393  +0.90  -1.92    -2.0000
iter:  53 22:09:53   -19.216447  +1.11  -2.24    -2.0000
iter:  54 22:10:06   -19.196233  +1.38  -1.87    -2.0000
iter:  55 22:10:20   -19.428587  +0.60  -1.96    -2.0000
iter:  56 22:10:33   -18.729123  +1.66  -2.06    -2.0000
iter:  57 22:10:46   -19.484956  -0.34  -2.05    -2.0000
iter:  58 22:11:00   -18.752968  +1.51  -2.21    -2.0000
iter:  59 22:11:13   -18.436045  +1.85  -2.12    -2.0000
iter:  60 22:11:27   -18.041954  +1.95  -2.16    -2.0000
iter:  61 22:11:40   -19.267276  +1.14  -1.97    -2.0000
iter:  62 22:11:53   -18.524705  +1.92  -2.14    -2.0000
iter:  63 22:12:07   -18.789508  +1.62  -2.20    -2.0000
iter:  64 22:12:20   -19.408673  +0.62  -2.06    -2.0000
iter:  65 22:12:34   -19.385549  +0.87  -2.54    -2.0000
iter:  66 22:12:47   -18.858871  +1.47  -2.08    -2.0000
iter:  67 22:13:00   -19.474464  +0.17  -2.14    -2.0000
iter:  68 22:13:14   -18.988493  +1.37  -2.12    -2.0000
iter:  69 22:13:27   -19.420959  +0.73  -1.97    -2.0000
iter:  70 22:13:40   -19.347020  +0.99  -2.34    -2.0000
iter:  71 22:13:54   -19.474570  -0.06  -2.49    -2.0000
iter:  72 22:14:07   -19.471389  +0.28  -2.78    -2.0000
iter:  73 22:14:21   -19.484765  -0.14  -2.79    -2.0000
iter:  74 22:14:34   -19.492457  -0.75  -3.03    -2.0000
iter:  75 22:14:47   -19.426985  +0.70  -2.64    -2.0000
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iter: 332 23:12:09   -20.028193  +1.81  -2.23    -2.0000
iter: 333 23:12:23   -20.116612  +1.85  -1.95    -2.0000
iter: 334 23:12:36   -20.181975  +1.72  -1.82    -2.0000
iter: 335 23:12:49   -20.351142  +1.67  -1.99    -2.0000
iter: 336 23:13:03   -19.853208  +2.00  -2.05    -2.0000
iter: 337 23:13:16   -20.377427  +1.55  -2.07    -2.0000
iter: 338 23:13:30   -20.675190  +1.54  -1.90    -2.0000
iter: 339 23:13:43   -20.030435  +2.11  -1.84    -2.0000
iter: 340 23:13:56   -20.887409  +1.35  -1.88    -2.0000
iter: 341 23:14:10   -20.592702  +1.43  -2.08    -2.0000
iter: 342 23:14:23   -20.696127  +1.50  -2.18    -2.0000
iter: 343 23:14:37   -19.725770  +2.07  -2.02    -2.0000
iter: 344 23:14:50   -18.615414  +2.35  -1.98    -2.0000
iter: 345 23:15:03   -19.220002  +2.22  -1.95    -2.0000
iter: 346 23:15:17   -19.431371  +2.26  -1.97    -2.0000
iter: 347 23:15:30   -19.740202  +2.07  -1.96    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 348 23:15:49   -20.139096  +2.05  -1.52    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 349 23:16:08   -19.024706  +1.96  -1.62    -2.0000
iter: 350 23:16:22   -18.850073  +1.83  -1.68    -2.0000
iter: 351 23:16:35   -18.903643  +1.69  -1.67    -2.0000
iter: 352 23:16:49   -19.377705  +0.89  -1.68    -2.0000
iter: 353 23:17:02   -19.412439  +1.04  -2.01    -2.0000
iter: 354 23:17:15   -19.564698  +0.54  -1.76    -2.0000
iter: 355 23:17:29   -19.711065  +0.63  -1.69    -2.0000
iter: 356 23:17:42   -19.574270  +0.53  -1.80    -2.0000
iter: 357 23:17:56   -19.554970  +0.26  -1.81    -2.0000
iter: 358 23:18:09   -19.562483  +0.72  -1.91    -2.0000
iter: 359 23:18:22   -19.500286  +0.24  -1.72    -2.0000
iter: 360 23:18:36   -19.451910  +0.70  -1.61    -2.0000
iter: 361 23:18:49   -19.490805  +0.61  -1.65    -2.0000
iter: 362 23:19:02   -19.498996  -0.34  -1.57    -2.0000
iter: 363 23:19:16   -19.472829  +0.45  -1.76    -2.0000
iter: 364 23:19:29   -19.401323  +1.15  -1.68    -2.0000
iter: 365 23:19:43   -19.478378  +0.47  -1.76    -2.0000
iter: 366 23:19:56   -19.474792  +0.37  -1.80    -2.0000
iter: 367 23:20:10   -19.484540  +0.26  -2.62    -2.0000
iter: 368 23:20:23   -19.594142  +0.30  -1.67    -2.0000
iter: 369 23:20:36   -19.582129  +0.16  -1.65    -2.0000
iter: 370 23:20:50   -19.660635  +0.06  -1.82    -2.0000
iter: 371 23:21:03   -19.570658  -0.01  -1.82    -2.0000
iter: 372 23:21:17   -19.508122  +0.05  -1.84    -2.0000
iter: 373 23:21:30   -19.514192  -0.15  -2.74    -2.0000
iter: 374 23:21:43   -19.512673  -0.24  -1.86    -2.0000
iter: 375 23:21:57   -19.608763  +0.41  -1.91    -2.0000
iter: 376 23:22:10   -19.515933  -0.02  -1.90    -2.0000
iter: 377 23:22:24   -19.484092  +0.11  -1.99    -2.0000
iter: 378 23:22:37   -19.493009  -0.31  -2.04    -2.0000
iter: 379 23:22:50   -19.483514  -0.04  -2.11    -2.0000
iter: 380 23:23:04   -19.488834  -0.31  -2.11    -2.0000
iter: 381 23:23:17   -19.499358  -0.98  -2.05    -2.0000
iter: 382 23:23:30   -19.499294  -0.95  -4.05c   -2.0000
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iter: 384 23:23:57   -19.501934c -0.21  -2.29    -2.0000
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iter: 386 23:24:24   -19.499938c -1.81  -2.85    -2.0000
iter: 387 23:24:37   -19.503054c -1.33  -2.74    -2.0000
iter: 388 23:24:51   -19.508140  -1.04  -2.26    -2.0000
iter: 389 23:25:04   -19.581178  +0.13  -1.84    -2.0000
iter: 390 23:25:18   -19.503996  -1.16  -1.92    -2.0000
iter: 391 23:25:31   -19.502308  -1.47  -2.56    -2.0000
iter: 392 23:25:45   -19.500153c -0.71  -2.43    -2.0000
iter: 393 23:25:58   -19.498689c -1.07  -3.25    -2.0000
iter: 394 23:26:11   -19.499503c -1.49  -3.05    -2.0000
iter: 395 23:26:25   -19.497869c -1.74  -2.64    -2.0000
iter: 396 23:26:38   -19.497400c -1.30  -3.00    -2.0000
iter: 397 23:26:51   -19.498410c -0.96  -2.23    -2.0000
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iter: 399 23:27:18   -19.499664c -1.45  -2.29    -2.0000
iter: 400 23:27:32   -19.498811c -1.75  -3.04    -2.0000
iter: 401 23:27:45   -19.498258c -2.67  -2.68    -2.0000
iter: 402 23:27:58   -19.508177  -0.17  -1.75    -2.0000
iter: 403 23:28:12   -19.495787  -0.44  -1.67    -2.0000
iter: 404 23:28:25   -19.498335  -2.04  -2.35    -2.0000
iter: 405 23:28:39   -19.498733c -2.58  -3.08    -2.0000
iter: 406 23:28:52   -19.499273c -2.31  -2.87    -2.0000
iter: 407 23:29:05   -19.507968  -0.88  -2.43    -2.0000
iter: 408 23:29:19   -19.499397  -1.59  -2.15    -2.0000
iter: 409 23:29:32   -19.499065  -2.19  -2.76    -2.0000
iter: 410 23:29:46   -19.499316c -2.04  -2.62    -2.0000
iter: 411 23:29:59   -19.498417c -1.71  -2.82    -2.0000
iter: 412 23:30:13   -19.498899c -2.06  -3.07    -2.0000
iter: 413 23:30:26   -19.498939c -1.52  -3.27    -2.0000
iter: 414 23:30:39   -19.498270c -2.51  -2.73    -2.0000
iter: 415 23:30:53   -19.497626c -0.43  -2.37    -2.0000
iter: 416 23:31:06   -19.500045c -0.95  -2.82    -2.0000
iter: 417 23:31:19   -19.498642c -2.20  -2.61    -2.0000
iter: 418 23:31:33   -19.498434c -2.25  -3.82    -2.0000
iter: 419 23:31:46   -19.498176c -2.85  -3.24    -2.0000
iter: 420 23:32:00   -19.498455c -2.31  -3.10    -2.0000
iter: 421 23:32:13   -19.497918c -1.70  -3.04    -2.0000
iter: 422 23:32:26   -19.498053c -2.69  -2.90    -2.0000
iter: 423 23:32:40   -19.499487c -1.88  -2.41    -2.0000
iter: 424 23:32:53   -19.498045c -3.30  -2.30    -2.0000
iter: 425 23:33:06   -19.498139c -2.96  -3.24    -2.0000
iter: 426 23:33:20   -19.498178c -2.85  -3.48    -2.0000
iter: 427 23:33:33   -19.498079c -2.73  -2.89    -2.0000
iter: 428 23:33:47   -19.498044c -2.95  -3.34    -2.0000
iter: 429 23:34:00   -19.498051c -3.11  -4.07c   -2.0000
iter: 430 23:34:13   -19.498726c -1.63  -2.88    -2.0000
iter: 431 23:34:27   -19.498026c -3.08  -3.14    -2.0000
iter: 432 23:34:40   -19.498052c -2.48  -3.37    -2.0000
iter: 433 23:34:54   -19.498007c -3.00  -3.70    -2.0000
iter: 434 23:35:07   -19.497479c -1.43  -2.85    -2.0000
iter: 435 23:35:21   -19.498188c -1.34  -3.32    -2.0000
iter: 436 23:35:34   -19.498112c -2.45  -2.56    -2.0000
iter: 437 23:35:47   -19.497840c -1.59  -3.08    -2.0000
iter: 438 23:36:01   -19.497966c -1.84  -3.37    -2.0000
iter: 439 23:36:14   -19.498094c -3.09  -2.87    -2.0000
iter: 440 23:36:28   -19.499124c -1.68  -2.27    -2.0000
iter: 441 23:36:41   -19.498113c -2.97  -2.35    -2.0000
iter: 442 23:36:54   -19.497915c -2.11  -3.04    -2.0000
iter: 443 23:37:08   -19.497984c -3.02  -3.28    -2.0000
iter: 444 23:37:21   -19.498119c -2.88  -3.29    -2.0000
iter: 445 23:37:34   -19.499487c -1.51  -2.48    -2.0000
iter: 446 23:37:48   -19.497992c -2.63  -2.47    -2.0000
iter: 447 23:38:01   -19.498051c -3.06  -3.58    -2.0000
iter: 448 23:38:15   -19.498024c -2.92  -3.76    -2.0000
iter: 449 23:38:28   -19.498311c -1.85  -3.31    -2.0000
iter: 450 23:38:41   -19.498030c -2.96  -2.99    -2.0000
iter: 451 23:38:55   -19.555306  +0.35  -2.13    -2.0000
iter: 452 23:39:08   -19.497853  -2.63  -2.16    -2.0000
iter: 453 23:39:22   -19.498072  -2.50  -3.01    -2.0000
iter: 454 23:39:35   -19.497863c -2.56  -2.73    -2.0000
iter: 455 23:39:48   -19.497736c -2.04  -3.43    -2.0000
iter: 456 23:40:02   -19.495066c -0.60  -1.93    -2.0000
iter: 457 23:40:15   -19.497547c -1.69  -1.88    -2.0000
iter: 458 23:40:29   -19.499594c -2.05  -2.48    -2.0000
iter: 459 23:40:42   -19.498653c -1.60  -2.24    -2.0000
iter: 460 23:40:55   -19.497772c -1.89  -2.18    -2.0000
iter: 461 23:41:09   -19.498142c -2.82  -2.62    -2.0000
iter: 462 23:41:22   -19.498155c -2.86  -2.83    -2.0000
iter: 463 23:41:35   -19.498302c -2.71  -3.17    -2.0000
iter: 464 23:41:49   -19.498428c -2.56  -2.92    -2.0000
iter: 465 23:42:02   -19.498817c -1.48  -2.64    -2.0000
iter: 466 23:42:16   -19.498153c -2.02  -2.89    -2.0000
iter: 467 23:42:29   -19.498145c -2.05  -4.53c   -2.0000
iter: 468 23:42:42   -19.498170c -2.63  -3.16    -2.0000
iter: 469 23:42:56   -19.499436c -1.30  -2.55    -2.0000
iter: 470 23:43:09   -19.498053c -3.86  -2.80    -2.0000
iter: 471 23:43:23   -19.498112c -2.82  -3.21    -2.0000
iter: 472 23:43:36   -19.498059c -3.19  -3.18    -2.0000
iter: 473 23:43:49   -19.498047c -2.97  -4.42c   -2.0000
iter: 474 23:44:03   -19.498056c -3.55  -3.82    -2.0000
iter: 475 23:44:16   -19.498031c -3.57  -3.60    -2.0000
iter: 476 23:44:30   -19.497923c -2.27  -3.28    -2.0000
iter: 477 23:44:43   -19.498083c -3.42  -2.90    -2.0000
iter: 478 23:44:57   -19.498054c -3.26  -3.14    -2.0000
iter: 479 23:45:10   -19.498057c -3.34  -4.42c   -2.0000
iter: 480 23:45:24   -19.498034c -3.73  -3.20    -2.0000
iter: 481 23:45:37   -19.498012c -2.63  -3.18    -2.0000
iter: 482 23:45:50   -19.498079c -2.70  -3.28    -2.0000
iter: 483 23:46:04   -19.498065c -2.77  -4.20c   -2.0000
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iter: 485 23:46:31   -19.498063c -4.07  -3.20    -2.0000
iter: 486 23:46:44   -19.498433c -1.96  -3.45    -2.0000
iter: 487 23:46:57   -19.498059c -4.06  -3.38    -2.0000
iter: 488 23:47:11   -19.498137c -1.89  -3.16    -2.0000
iter: 489 23:47:24   -19.498021c -2.67  -3.50    -2.0000
iter: 490 23:47:38   -19.498036c -3.11  -3.79    -2.0000
iter: 491 23:47:51   -19.498175c -2.55  -2.87    -2.0000
iter: 492 23:48:04   -19.498044c -2.97  -2.93    -2.0000
iter: 493 23:48:18   -19.498055c -4.18  -3.49    -2.0000
iter: 494 23:48:31   -19.498048c -3.77  -3.52    -2.0000
iter: 495 23:48:45   -19.498042c -3.62  -4.31c   -2.0000
iter: 496 23:48:58   -19.498049c -3.58  -3.44    -2.0000
iter: 497 23:49:11   -19.497895c -1.65  -2.34    -2.0000
iter: 498 23:49:25   -19.498117c -1.62  -3.37    -2.0000
iter: 499 23:49:38   -19.498073c -2.53  -2.14    -2.0000
iter: 500 23:49:52   -19.498064c -3.41  -2.89    -2.0000
iter: 501 23:50:05   -19.498142c -3.24  -3.28    -2.0000
iter: 502 23:50:19   -19.498205c -2.36  -2.86    -2.0000
iter: 503 23:50:32   -19.498120c -2.84  -3.22    -2.0000
iter: 504 23:50:45   -19.498128c -3.05  -3.62    -2.0000
iter: 505 23:50:59   -19.500552c -1.27  -2.41    -2.0000
iter: 506 23:51:12   -19.498032c -2.32  -2.42    -2.0000
iter: 507 23:51:26   -19.498043c -2.37  -4.29c   -2.0000
iter: 508 23:51:39   -19.498223c -1.94  -3.56    -2.0000
iter: 509 23:51:52   -19.498301c -2.95  -2.98    -2.0000
iter: 510 23:52:06   -19.498160c -2.57  -2.82    -2.0000
iter: 511 23:52:19   -19.498133c -2.43  -3.85    -2.0000
iter: 512 23:52:33   -19.498115c -2.78  -2.98    -2.0000
iter: 513 23:52:46   -19.498286c -2.48  -2.97    -2.0000
iter: 514 23:52:59   -19.498078c -2.66  -3.09    -2.0000
iter: 515 23:53:13   -19.498104c -3.63  -3.68    -2.0000
iter: 516 23:53:26   -19.498042c -2.75  -2.93    -2.0000
iter: 517 23:53:40   -19.482197  -0.23  -2.10    -2.0000
iter: 518 23:53:53   -19.498052  -3.53  -2.07    -2.0000
iter: 519 23:54:06   -19.498080  -4.23  -3.56    -2.0000
iter: 520 23:54:20   -19.498098c -4.01  -4.07c   -2.0000
iter: 521 23:54:33   -19.498261c -2.64  -2.96    -2.0000
iter: 522 23:54:47   -19.498103c -2.95  -2.94    -2.0000
iter: 523 23:55:00   -19.498082c -3.47  -3.71    -2.0000
iter: 524 23:55:14   -19.498081c -3.70  -3.80    -2.0000
iter: 525 23:55:27   -19.498065c -3.74  -3.86    -2.0000
iter: 526 23:55:40   -19.498071c -4.12  -4.39c   -2.0000
iter: 527 23:55:54   -19.498071c -3.73  -4.35c   -2.0000
iter: 528 23:56:07   -19.498069c -3.86  -3.38    -2.0000
iter: 529 23:56:21   -19.498213c -2.43  -2.83    -2.0000
iter: 530 23:56:34   -19.498055c -2.44  -3.09    -2.0000
iter: 531 23:56:47   -19.498098c -3.36  -3.20    -2.0000
iter: 532 23:57:01   -19.498057c -3.45  -3.19    -2.0000
iter: 533 23:57:14   -19.498034c -2.60  -3.51    -2.0000
iter: 534 23:57:28   -19.499623c -0.97  -2.21    -2.0000
iter: 535 23:57:41   -19.498070c -3.15  -2.16    -2.0000
iter: 536 23:57:54   -19.498086c -3.86  -3.63    -2.0000
iter: 537 23:58:08   -19.498039c -2.89  -3.06    -2.0000
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iter: 539 23:58:35   -19.498059c -3.87  -3.75    -2.0000
iter: 540 23:58:48   -19.498056c -3.28  -3.68    -2.0000
iter: 541 23:59:01   -19.498052c -3.47  -4.32c   -2.0000
iter: 542 23:59:15   -19.498143c -2.18  -3.51    -2.0000
iter: 543 23:59:28   -19.498054c -4.05  -3.47    -2.0000
iter: 544 23:59:42   -19.498055c -3.74  -3.74    -2.0000
iter: 545 23:59:55   -19.498058c -3.60  -3.33    -2.0000
iter: 546 00:00:09   -19.498210c -2.31  -3.14    -2.0000
iter: 547 00:00:22   -19.498210c -2.33  -2.69    -2.0000
iter: 548 00:00:35   -19.498048c -2.42  -2.73    -2.0000
iter: 549 00:00:49   -19.498070c -2.65  -3.98    -2.0000
iter: 550 00:01:02   -19.498047c -4.13  -3.23    -2.0000
iter: 551 00:01:16   -19.498760c -1.51  -2.31    -2.0000
iter: 552 00:01:29   -19.497961c -2.04  -2.23    -2.0000
iter: 553 00:01:42   -19.498062c -3.80  -2.98    -2.0000
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iter: 562 00:03:43   -19.498041c -3.55  -4.16c   -2.0000
iter: 563 00:03:56   -19.498040c -3.81  -4.57c   -2.0000
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iter: 577 00:07:04   -19.498038c -4.02  -4.02c   -2.0000
iter: 578 00:07:18   -19.498039c -4.94  -4.17c   -2.0000
iter: 579 00:07:31   -19.498039c -4.94  -4.41c   -2.0000
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iter: 581 00:07:58   -19.498042c -3.74  -3.40    -2.0000
iter: 582 00:08:11   -19.498041c -4.14  -3.85    -2.0000
iter: 583 00:08:25   -19.498034c -4.01  -3.78    -2.0000
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iter: 900 01:19:18   -19.610280  +0.09  -1.70    -2.0000
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iter: 905 01:20:25   -19.506878  -1.13  -2.87    -2.0000
iter: 906 01:20:38   -19.623350  +0.65  -2.07    -2.0000
iter: 907 01:20:52   -19.506982  -0.76  -2.05    -2.0000
iter: 908 01:21:05   -19.506119  -1.40  -2.86    -2.0000
iter: 909 01:21:18   -19.512064c -0.89  -2.57    -2.0000
iter: 910 01:21:32   -19.506291c -0.85  -2.65    -2.0000
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iter: 912 01:21:59   -19.500235  -1.79  -2.33    -2.0000
iter: 913 01:22:12   -19.501805c -1.42  -2.37    -2.0000
iter: 914 01:22:26   -19.500163c -1.27  -2.50    -2.0000
iter: 915 01:22:39   -19.500646c -2.05  -2.51    -2.0000
iter: 916 01:22:52   -19.498148c -1.22  -2.33    -2.0000
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iter: 922 01:24:13   -19.504058  -1.01  -2.00    -2.0000
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iter: 940 01:28:14   -19.498970c -2.36  -2.69    -2.0000
iter: 941 01:28:28   -19.510392  -0.69  -2.05    -2.0000
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iter: 943 01:28:55   -19.496023  -0.01  -2.00    -2.0000
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iter: 948 01:30:02   -19.493168  -0.20  -2.38    -2.0000
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iter: 970 01:34:57   -19.497963  -1.07  -1.92    -2.0000
iter: 971 01:35:10   -19.495591c -0.97  -2.54    -2.0000
iter: 972 01:35:24   -19.496016c -1.57  -2.25    -2.0000
iter: 973 01:35:37   -19.462299  +0.31  -2.05    -2.0000
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iter: 975 01:36:04   -19.497932  -0.81  -2.62    -2.0000
iter: 976 01:36:17   -19.522594  -0.31  -2.28    -2.0000
iter: 977 01:36:31   -19.503301  -0.90  -2.47    -2.0000
iter: 978 01:36:44   -19.503545  -1.39  -2.63    -2.0000
iter: 979 01:36:58   -19.510909  -0.29  -2.11    -2.0000
iter: 980 01:37:11   -19.500866  -0.95  -2.10    -2.0000
iter: 981 01:37:24   -19.501910  -1.48  -2.84    -2.0000
iter: 982 01:37:38   -19.574067  +0.35  -1.96    -2.0000
iter: 983 01:37:51   -19.502439  -0.93  -1.87    -2.0000
iter: 984 01:38:05   -19.497292  -0.45  -2.16    -2.0000
iter: 985 01:38:18   -19.479389  +0.09  -2.42    -2.0000
iter: 986 01:38:31   -19.503357  -1.20  -1.97    -2.0000
iter: 987 01:38:45   -19.512491  -0.24  -1.66    -2.0000
iter: 988 01:38:58   -19.501644  -0.88  -1.74    -2.0000
iter: 989 01:39:12   -19.502793  -1.37  -3.00    -2.0000
iter: 990 01:39:25   -19.499277c -0.98  -2.14    -2.0000
iter: 991 01:39:39   -19.496493  -0.09  -2.00    -2.0000
iter: 992 01:39:52   -19.503914  -0.79  -2.44    -2.0000
iter: 993 01:40:06   -19.499498  -1.95  -2.05    -2.0000
iter: 994 01:40:19   -19.500059c -2.13  -2.81    -2.0000
iter: 995 01:40:32   -19.502728c -1.55  -2.62    -2.0000
iter: 996 01:40:46   -19.502326c -1.68  -2.67    -2.0000
iter: 997 01:40:59   -19.513879  -0.52  -1.93    -2.0000
iter: 998 01:41:13   -19.500875  -1.41  -1.99    -2.0000
iter: 999 01:41:26   -19.504319  -1.00  -2.50    -2.0000
iter:1000 01:41:40   -19.498158  -1.09  -2.26    -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


