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

User:   aes38@compute-12
Date:   Fri Oct  6 21:57:50 2023
Arch:   x86_64
Pid:    45779
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/sic/eighthext
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/eighthext/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: 139.16 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: 189.33 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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 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
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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   -17.891372         -13.95c   -2.0000
iter:   2 21:58:30   -17.907205         -13.82c   -2.0000
iter:   3 21:58:43   -17.907354         -14.21c   -2.0000
iter:   4 21:58:57   -17.907388c        -14.31c   -2.0000
iter:   5 21:59:10   -17.907361c        -14.10c   -2.0000
iter:   6 21:59:23   -17.907362c        -14.16c   -2.0000
iter:   7 21:59:37   -17.046754  +1.77  -1.84    -2.0000
iter:   8 21:59:50   -16.362703  +1.95  -1.87    -2.0000
iter:   9 22:00:04   -17.419031  +1.50  -1.67    -2.0000
iter:  10 22:00:17   -16.917455  +1.86  -1.95    -2.0000
iter:  11 22:00:30   -17.927301  +1.02  -1.95    -2.0000
iter:  12 22:00:44   -17.357735  +1.47  -2.03    -2.0000
iter:  13 22:00:57   -17.031071  +1.80  -2.37    -2.0000
iter:  14 22:01:10   -18.010795  +0.70  -2.07    -2.0000
iter:  15 22:01:24   -17.332487  +1.50  -2.32    -2.0000
iter:  16 22:01:37   -17.781777  +1.38  -1.83    -2.0000
iter:  17 22:01:51   -17.922418  +1.02  -1.88    -2.0000
iter:  18 22:02:04   -18.111314  +0.04  -2.10    -2.0000
iter:  19 22:02:17   -18.119667  -0.07  -2.71    -2.0000
iter:  20 22:02:31   -17.335032  +1.62  -2.03    -2.0000
iter:  21 22:02:44   -16.856248  +1.68  -2.00    -2.0000
iter:  22 22:02:57   -16.469573  +1.79  -1.93    -2.0000
iter:  23 22:03:11   -16.356647  +1.96  -1.97    -2.0000
iter:  24 22:03:24   -17.218532  +1.67  -1.97    -2.0000
iter:  25 22:03:37   -17.136860  +1.66  -2.35    -2.0000
iter:  26 22:03:51   -18.003255  +0.69  -2.13    -2.0000
iter:  27 22:04:04   -17.924623  +0.83  -2.44    -2.0000
iter:  28 22:04:18   -17.513064  +1.31  -2.17    -2.0000
iter:  29 22:04:31   -18.128646  +0.30  -2.14    -2.0000
iter:  30 22:04:44   -18.131729  +0.11  -2.76    -2.0000
iter:  31 22:04:58   -18.136265  +0.07  -3.17    -2.0000
iter:  32 22:05:11   -17.328490  +1.45  -1.89    -2.0000
iter:  33 22:05:25   -18.135718  +0.08  -1.90    -2.0000
iter:  34 22:05:38   -17.355466  +1.60  -1.80    -2.0000
iter:  35 22:05:51   -18.066477  +0.80  -1.91    -2.0000
iter:  36 22:06:05   -18.061430  +0.75  -2.31    -2.0000
iter:  37 22:06:18   -18.116415  +0.31  -2.41    -2.0000
iter:  38 22:06:31   -18.120900  +0.22  -2.61    -2.0000
iter:  39 22:06:45   -17.341150  +1.67  -1.89    -2.0000
iter:  40 22:06:58   -16.978053  +1.87  -2.01    -2.0000
iter:  41 22:07:11   -16.328120  +2.04  -1.86    -2.0000
iter:  42 22:07:25   -15.771810  +2.16  -1.97    -2.0000
iter:  43 22:07:38   -15.377371  +2.27  -2.18    -2.0000
iter:  44 22:07:52   -15.888900  +2.14  -2.18    -2.0000
iter:  45 22:08:05   -16.795227  +1.87  -2.07    -2.0000
iter:  46 22:08:18   -16.440803  +2.01  -1.99    -2.0000
iter:  47 22:08:32   -17.435577  +1.63  -1.96    -2.0000
iter:  48 22:08:45   -17.358670  +1.72  -2.17    -2.0000
iter:  49 22:08:58   -16.981899  +1.55  -1.86    -2.0000
iter:  50 22:09:12   -17.970596  +0.99  -1.88    -2.0000
iter:  51 22:09:25   -18.082317  +0.75  -2.49    -2.0000
iter:  52 22:09:39   -18.060133  +0.62  -2.55    -2.0000
iter:  53 22:09:52   -18.026791  +1.07  -2.33    -2.0000
iter:  54 22:10:05   -18.047664  +0.63  -2.27    -2.0000
iter:  55 22:10:19   -18.056266  +0.92  -2.35    -2.0000
iter:  56 22:10:32   -17.591629  +1.25  -2.02    -2.0000
iter:  57 22:10:45   -18.179197  -0.03  -2.14    -2.0000
iter:  58 22:10:59   -17.321603  +1.69  -2.16    -2.0000
iter:  59 22:11:12   -16.643739  +1.86  -2.12    -2.0000
iter:  60 22:11:26   -17.185525  +1.65  -2.02    -2.0000
iter:  61 22:11:39   -16.590941  +2.05  -1.92    -2.0000
iter:  62 22:11:52   -17.730046  +1.46  -1.97    -2.0000
iter:  63 22:12:06   -17.248811  +1.66  -1.94    -2.0000
iter:  64 22:12:19   -17.830773  +1.30  -1.93    -2.0000
iter:  65 22:12:32   -17.792298  +1.42  -2.08    -2.0000
iter:  66 22:12:46   -17.322344  +1.53  -2.10    -2.0000
iter:  67 22:12:59   -18.133780  +0.74  -2.10    -2.0000
iter:  68 22:13:13   -17.457060  +1.65  -1.93    -2.0000
iter:  69 22:13:26   -18.187800  +0.26  -1.93    -2.0000
iter:  70 22:13:39   -17.782030  +1.31  -2.40    -2.0000
iter:  71 22:13:53   -18.159925  +0.39  -2.40    -2.0000
iter:  72 22:14:06   -18.204553  +0.14  -2.67    -2.0000
iter:  73 22:14:19   -18.203613  +0.03  -3.12    -2.0000
iter:  74 22:14:33   -18.207248c +0.05  -3.32    -2.0000
iter:  75 22:14:46   -18.182383  +0.15  -2.98    -2.0000
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iter: 309 23:06:59   -12.389090  +2.76  -1.86    -2.0000
iter: 310 23:07:13   -11.752964  +2.80  -1.95    -2.0000
iter: 311 23:07:26   -11.588817  +2.80  -1.86    -2.0000
iter: 312 23:07:40   -12.883871  +2.72  -1.82    -2.0000
iter: 313 23:07:53   -12.955107  +2.72  -1.97    -2.0000
iter: 314 23:08:06   -13.148688  +2.68  -1.92    -2.0000
iter: 315 23:08:20   -15.310568  +2.51  -1.68    -2.0000
iter: 316 23:08:33   -15.246424  +2.50  -1.91    -2.0000
iter: 317 23:08:46   -16.116039  +2.40  -1.92    -2.0000
iter: 318 23:09:00   -15.826541  +2.45  -1.96    -2.0000
iter: 319 23:09:13   -17.415077  +2.13  -1.78    -2.0000
iter: 320 23:09:27   -17.544450  +2.14  -2.01    -2.0000
iter: 321 23:09:40   -17.146216  +2.17  -2.14    -2.0000
iter: 322 23:09:53   -17.630633  +2.14  -2.07    -2.0000
iter: 323 23:10:07   -17.130535  +2.29  -1.86    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 324 23:10:26   -17.618784  +1.99  -1.75    -2.0000
iter: 325 23:10:39   -17.818707  +1.94  -1.89    -2.0000
iter: 326 23:10:53   -18.491420  +1.52  -1.65    -2.0000
iter: 327 23:11:06   -18.576564  +1.27  -1.76    -2.0000
iter: 328 23:11:19   -18.705669  +1.12  -1.78    -2.0000
iter: 329 23:11:33   -18.659114  +0.77  -1.72    -2.0000
iter: 330 23:11:46   -18.679995  +0.62  -1.72    -2.0000
iter: 331 23:12:00   -18.568777  +0.54  -1.91    -2.0000
iter: 332 23:12:13   -18.677917  +0.63  -1.77    -2.0000
iter: 333 23:12:26   -18.606517  +0.94  -1.82    -2.0000
iter: 334 23:12:40   -18.669861  +1.21  -1.72    -2.0000
iter: 335 23:12:53   -18.728853  +1.41  -1.74    -2.0000
iter: 336 23:13:06   -18.781191  +1.54  -1.77    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 337 23:13:25   -18.925629  +1.27  -1.70    -2.0000
iter: 338 23:13:39   -19.027848  +0.86  -1.69    -2.0000
iter: 339 23:13:52   -19.083349  +0.83  -1.69    -2.0000
iter: 340 23:14:06   -19.115209  +1.23  -1.76    -2.0000
iter: 341 23:14:19   -19.103798  +1.54  -1.72    -2.0000
iter: 342 23:14:32   -19.134720  +1.39  -1.94    -2.0000
iter: 343 23:14:46   -19.115935  +1.36  -2.00    -2.0000
iter: 344 23:14:59   -19.115811  +1.36  -4.47c   -2.0000
iter: 345 23:15:13   -19.113638c +1.36  -2.07    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 346 23:15:32   -18.680751  +1.09  -1.65    -2.0000
iter: 347 23:15:45   -18.764925  +0.78  -1.60    -2.0000
iter: 348 23:15:58   -18.785656  +0.77  -1.51    -2.0000
iter: 349 23:16:12   -18.820143  +0.61  -1.85    -2.0000
iter: 350 23:16:25   -18.936336  +0.93  -1.77    -2.0000
iter: 351 23:16:38   -18.827426  +0.57  -1.81    -2.0000
iter: 352 23:16:52   -18.745949  +0.28  -1.71    -2.0000
iter: 353 23:17:05   -18.655355  +0.87  -1.57    -2.0000
iter: 354 23:17:19   -18.665161  +0.92  -1.73    -2.0000
iter: 355 23:17:32   -18.572033  +0.30  -1.54    -2.0000
iter: 356 23:17:45   -18.666754  +0.92  -1.50    -2.0000
iter: 357 23:17:59   -18.508806  +0.59  -1.60    -2.0000
iter: 358 23:18:12   -18.379565  +0.26  -1.58    -2.0000
iter: 359 23:18:26   -18.294261  +0.44  -1.73    -2.0000
iter: 360 23:18:39   -18.247255  -0.03  -1.62    -2.0000
iter: 361 23:18:52   -18.352629  +0.16  -1.79    -2.0000
iter: 362 23:19:06   -18.236802  -0.24  -1.73    -2.0000
iter: 363 23:19:19   -18.174939  +0.34  -1.74    -2.0000
iter: 364 23:19:32   -18.174095  +0.23  -2.05    -2.0000
iter: 365 23:19:46   -18.324178  +0.26  -1.79    -2.0000
iter: 366 23:19:59   -18.242871  +0.04  -1.79    -2.0000
iter: 367 23:20:13   -18.299126  +0.53  -1.84    -2.0000
iter: 368 23:20:26   -18.252000  +0.24  -1.83    -2.0000
iter: 369 23:20:40   -18.313535  +0.01  -1.64    -2.0000
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iter: 373 23:21:33   -18.187557  -0.20  -1.72    -2.0000
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iter: 375 23:22:00   -18.160832  -0.02  -1.95    -2.0000
iter: 376 23:22:13   -18.168402  -0.47  -1.77    -2.0000
iter: 377 23:22:27   -18.168043  -0.46  -4.05c   -2.0000
iter: 378 23:22:40   -18.159090  -0.21  -1.84    -2.0000
iter: 379 23:22:53   -18.149740  -0.48  -2.52    -2.0000
iter: 380 23:23:07   -18.148505  -0.44  -3.18    -2.0000
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iter: 384 23:24:00   -18.299935  +0.26  -1.69    -2.0000
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iter: 388 23:24:54   -18.304071  +0.32  -1.73    -2.0000
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iter: 390 23:25:21   -18.191376  +0.42  -1.68    -2.0000
iter: 391 23:25:34   -18.175050  -0.07  -1.90    -2.0000
iter: 392 23:25:47   -18.180929  -0.21  -2.54    -2.0000
iter: 393 23:26:01   -18.183264  -0.58  -2.27    -2.0000
iter: 394 23:26:14   -18.138668  -0.14  -1.76    -2.0000
iter: 395 23:26:27   -18.167065  +0.29  -1.67    -2.0000
iter: 396 23:26:41   -18.168375  -0.25  -1.77    -2.0000
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iter: 398 23:27:08   -18.146271  -0.32  -1.79    -2.0000
iter: 399 23:27:21   -18.141012  -0.02  -2.41    -2.0000
iter: 400 23:27:34   -18.182551  +0.52  -1.74    -2.0000
iter: 401 23:27:48   -18.141244  +0.41  -2.07    -2.0000
iter: 402 23:28:01   -18.152424  -0.35  -1.63    -2.0000
iter: 403 23:28:14   -18.184995  -0.22  -2.00    -2.0000
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iter: 405 23:28:41   -18.202855  -0.18  -1.87    -2.0000
iter: 406 23:28:55   -18.166055  +0.12  -1.96    -2.0000
iter: 407 23:29:08   -18.164062  +0.14  -3.38    -2.0000
iter: 408 23:29:21   -18.206860  +0.64  -2.22    -2.0000
iter: 409 23:29:35   -18.220703  +0.31  -1.86    -2.0000
iter: 410 23:29:48   -18.225133  +0.10  -1.94    -2.0000
iter: 411 23:30:02   -18.181285  -0.08  -1.85    -2.0000
iter: 412 23:30:15   -18.195910  -0.06  -1.68    -2.0000
iter: 413 23:30:28   -18.182767  +0.10  -2.06    -2.0000
iter: 414 23:30:42   -18.153068  -0.64  -1.70    -2.0000
iter: 415 23:30:55   -18.149152  -1.01  -2.23    -2.0000
iter: 416 23:31:09   -18.149580c -1.07  -3.40    -2.0000
iter: 417 23:31:22   -18.148405c -1.58  -2.28    -2.0000
iter: 418 23:31:35   -18.138541  -0.99  -2.47    -2.0000
iter: 419 23:31:49   -18.131721  -1.17  -2.10    -2.0000
iter: 420 23:32:02   -18.096055  +0.46  -1.93    -2.0000
iter: 421 23:32:15   -18.142050  -1.09  -1.82    -2.0000
iter: 422 23:32:29   -18.154337  -0.92  -2.24    -2.0000
iter: 423 23:32:42   -18.150393  -0.85  -2.74    -2.0000
iter: 424 23:32:56   -18.148734c +0.02  -2.17    -2.0000
iter: 425 23:33:09   -18.285787  +0.50  -1.84    -2.0000
iter: 426 23:33:22   -18.140241  -0.19  -1.84    -2.0000
iter: 427 23:33:36   -18.220332  +0.36  -1.77    -2.0000
iter: 428 23:33:49   -18.197645  +0.21  -1.78    -2.0000
iter: 429 23:34:02   -18.155291  -0.48  -1.70    -2.0000
iter: 430 23:34:16   -18.167518  -0.22  -1.70    -2.0000
iter: 431 23:34:29   -18.145894  -0.89  -1.69    -2.0000
iter: 432 23:34:43   -18.158961  -0.51  -1.78    -2.0000
iter: 433 23:34:56   -18.132629  -1.42  -1.78    -2.0000
iter: 434 23:35:09   -18.134081  -1.70  -2.94    -2.0000
iter: 435 23:35:23   -18.137931c -0.86  -2.35    -2.0000
iter: 436 23:35:36   -18.133187c -2.07  -2.46    -2.0000
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iter: 438 23:36:03   -18.131457c -1.96  -2.98    -2.0000
iter: 439 23:36:16   -18.121771  -0.35  -2.02    -2.0000
iter: 440 23:36:30   -18.124008  -0.50  -3.06    -2.0000
iter: 441 23:36:43   -18.197867  +0.08  -1.90    -2.0000
iter: 442 23:36:56   -18.133416  -0.44  -2.05    -2.0000
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iter: 444 23:37:23   -18.279941  +0.87  -1.80    -2.0000
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iter: 447 23:38:03   -18.167850  -0.01  -2.31    -2.0000
iter: 448 23:38:17   -18.232459  +0.38  -2.07    -2.0000
iter: 449 23:38:30   -18.144980  -1.01  -2.07    -2.0000
iter: 450 23:38:43   -18.165011  -0.42  -1.87    -2.0000
iter: 451 23:38:57   -18.145123  -1.04  -1.98    -2.0000
iter: 452 23:39:10   -18.131189  -0.84  -1.78    -2.0000
iter: 453 23:39:23   -18.130889  -1.08  -2.09    -2.0000
iter: 454 23:39:37   -18.205650  -0.27  -1.68    -2.0000
iter: 455 23:39:51   -18.126812  -1.60  -1.74    -2.0000
iter: 456 23:40:05   -18.124554  -0.52  -2.19    -2.0000
iter: 457 23:40:18   -18.124486c -1.12  -2.43    -2.0000
iter: 458 23:40:31   -18.124875c -1.50  -2.59    -2.0000
iter: 459 23:40:45   -18.124831c -0.67  -2.27    -2.0000
iter: 460 23:40:58   -18.188249  +0.07  -1.93    -2.0000
iter: 461 23:41:11   -18.141914  -0.28  -1.80    -2.0000
iter: 462 23:41:25   -18.133179  -0.71  -2.19    -2.0000
iter: 463 23:41:38   -18.135013  -0.43  -2.27    -2.0000
iter: 464 23:41:52   -18.136633c -0.60  -2.23    -2.0000
iter: 465 23:42:05   -18.130781c -0.61  -2.10    -2.0000
iter: 466 23:42:18   -18.177958  +0.28  -1.62    -2.0000
iter: 467 23:42:32   -18.129326  -1.13  -1.70    -2.0000
iter: 468 23:42:45   -18.124734  -0.41  -2.12    -2.0000
iter: 469 23:42:58   -18.116363  +0.16  -2.12    -2.0000
iter: 470 23:43:12   -18.135709  -1.05  -1.84    -2.0000
iter: 471 23:43:25   -18.136949  +0.20  -1.82    -2.0000
iter: 472 23:43:39   -18.127754  -1.50  -1.79    -2.0000
iter: 473 23:43:52   -18.124618  -0.31  -2.13    -2.0000
iter: 474 23:44:05   -18.122851c -0.08  -2.67    -2.0000
iter: 475 23:44:19   -18.127706c -1.00  -1.89    -2.0000
iter: 476 23:44:32   -18.119757  -0.34  -1.94    -2.0000
iter: 477 23:44:46   -18.075273  +0.43  -1.88    -2.0000
iter: 478 23:45:00   -18.116048  -0.30  -1.88    -2.0000
iter: 479 23:45:13   -18.180332  +0.11  -1.86    -2.0000
iter: 480 23:45:26   -18.179475  +0.40  -1.87    -2.0000
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iter: 482 23:45:53   -18.131311  -0.35  -2.41    -2.0000
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iter: 484 23:46:20   -18.131962c -0.26  -3.07    -2.0000
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iter: 489 23:47:27   -18.205949  -0.29  -1.83    -2.0000
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iter: 491 23:47:54   -18.193978  +0.21  -1.82    -2.0000
iter: 492 23:48:07   -18.167260  +0.86  -1.70    -2.0000
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iter: 499 23:49:41   -18.365369  +0.49  -1.97    -2.0000
iter: 500 23:49:55   -18.182973  -0.13  -1.93    -2.0000
iter: 501 23:50:08   -18.153594  +0.03  -2.42    -2.0000
iter: 502 23:50:22   -18.152066  +0.07  -3.30    -2.0000
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iter: 532 23:57:04   -18.136863  -1.08  -2.16    -2.0000
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iter: 534 23:57:31   -18.129948  -0.89  -1.82    -2.0000
iter: 535 23:57:44   -18.130834  -1.07  -2.15    -2.0000
iter: 536 23:57:57   -18.156485  -0.34  -2.17    -2.0000
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iter: 859 01:10:03   -18.125321c -2.97  -2.95    -2.0000
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iter: 863 01:10:56   -18.125598  -2.18  -2.05    -2.0000
iter: 864 01:11:10   -18.199818  +0.21  -1.82    -2.0000
iter: 865 01:11:23   -18.125791  -1.85  -1.80    -2.0000
iter: 866 01:11:36   -18.125836  -1.89  -2.88    -2.0000
iter: 867 01:11:50   -18.141947  -0.76  -2.06    -2.0000
iter: 868 01:12:03   -18.125320  -2.40  -2.11    -2.0000
iter: 869 01:12:16   -18.125401  -2.99  -3.38    -2.0000
iter: 870 01:12:30   -18.125330c -2.41  -2.92    -2.0000
iter: 871 01:12:43   -18.125335c -3.45  -3.05    -2.0000
iter: 872 01:12:57   -18.125658c -1.82  -2.64    -2.0000
iter: 873 01:13:10   -18.125259c -3.09  -2.54    -2.0000
iter: 874 01:13:23   -18.125272c -3.57  -3.65    -2.0000
iter: 875 01:13:37   -18.125211c -2.70  -3.07    -2.0000
iter: 876 01:13:50   -18.125255c -2.30  -2.95    -2.0000
iter: 877 01:14:03   -18.124991c -1.61  -2.77    -2.0000
iter: 878 01:14:17   -18.126002c -1.56  -2.51    -2.0000
iter: 879 01:14:30   -18.126086c -1.44  -2.81    -2.0000
iter: 880 01:14:44   -18.129566c -1.05  -2.39    -2.0000
iter: 881 01:14:57   -18.126286c -1.31  -2.27    -2.0000
iter: 882 01:15:10   -18.128045c -1.40  -2.31    -2.0000
iter: 883 01:15:24   -18.125069c -1.88  -2.40    -2.0000
iter: 884 01:15:37   -18.125071c -1.88  -5.16c   -2.0000
iter: 885 01:15:51   -18.128339c -0.94  -2.40    -2.0000
iter: 886 01:16:04   -18.125231c -2.03  -2.46    -2.0000
iter: 887 01:16:17   -18.125068c -2.50  -3.26    -2.0000
iter: 888 01:16:31   -18.171348  +0.03  -1.82    -2.0000
iter: 889 01:16:44   -18.125285  -2.11  -1.83    -2.0000
iter: 890 01:16:57   -18.126337  -1.50  -2.33    -2.0000
iter: 891 01:17:11   -18.125163c -2.10  -2.39    -2.0000
iter: 892 01:17:24   -18.125715c -2.22  -2.56    -2.0000
iter: 893 01:17:37   -18.124347c -1.04  -2.00    -2.0000
iter: 894 01:17:51   -18.124391c -1.05  -4.35c   -2.0000
iter: 895 01:18:04   -18.125164c -1.94  -1.98    -2.0000
iter: 896 01:18:18   -18.125269c -2.42  -3.11    -2.0000
iter: 897 01:18:31   -18.125385c -2.42  -3.08    -2.0000
iter: 898 01:18:44   -18.125386c -2.28  -3.14    -2.0000
iter: 899 01:18:58   -18.125338c -1.92  -3.20    -2.0000
iter: 900 01:19:11   -18.125286c -2.23  -3.36    -2.0000
iter: 901 01:19:24   -18.125286c -2.23  -5.52c   -2.0000
iter: 902 01:19:38   -18.126672c -1.06  -2.86    -2.0000
iter: 903 01:19:51   -18.125309c -2.42  -2.84    -2.0000
iter: 904 01:20:05   -18.125426c -2.41  -3.16    -2.0000
iter: 905 01:20:18   -18.125335c -2.30  -3.24    -2.0000
iter: 906 01:20:31   -18.125406c -2.38  -3.10    -2.0000
iter: 907 01:20:45   -18.125195c -2.33  -2.86    -2.0000
iter: 908 01:20:58   -18.143025  -0.28  -1.67    -2.0000
iter: 909 01:21:12   -18.125168  -2.47  -1.67    -2.0000
iter: 910 01:21:25   -18.125352  -1.99  -2.87    -2.0000
iter: 911 01:21:38   -18.125175c -2.58  -2.80    -2.0000
iter: 912 01:21:52   -18.125155c -2.29  -3.29    -2.0000
iter: 913 01:22:05   -18.125041c -2.18  -3.18    -2.0000
iter: 914 01:22:18   -18.125102c -2.28  -3.39    -2.0000
iter: 915 01:22:32   -18.120005c -0.24  -1.89    -2.0000
iter: 916 01:22:45   -18.153350  -0.21  -1.93    -2.0000
iter: 917 01:22:59   -18.231917  +0.56  -1.75    -2.0000
iter: 918 01:23:12   -18.150633  -0.28  -1.88    -2.0000
iter: 919 01:23:25   -18.141222  -0.15  -2.19    -2.0000
iter: 920 01:23:39   -18.153567  +0.39  -1.99    -2.0000
iter: 921 01:23:52   -18.133174  -0.09  -2.13    -2.0000
iter: 922 01:24:05   -18.142383  -0.14  -2.29    -2.0000
iter: 923 01:24:19   -18.210445  +0.73  -1.75    -2.0000
iter: 924 01:24:32   -18.140037  -0.13  -1.75    -2.0000
iter: 925 01:24:46   -18.137973  -0.59  -2.26    -2.0000
iter: 926 01:24:59   -18.105204  +0.13  -1.90    -2.0000
iter: 927 01:25:12   -18.033026  +0.91  -1.72    -2.0000
iter: 928 01:25:26   -18.102144  +0.30  -1.74    -2.0000
iter: 929 01:25:39   -18.140954  -1.00  -1.78    -2.0000
iter: 930 01:25:52   -18.147420  -0.10  -2.03    -2.0000
iter: 931 01:26:06   -18.152172  -0.29  -2.20    -2.0000
iter: 932 01:26:19   -18.151560c +0.03  -2.05    -2.0000
iter: 933 01:26:33   -18.154429c -0.30  -1.79    -2.0000
iter: 934 01:26:46   -18.148132  -0.26  -1.89    -2.0000
iter: 935 01:26:59   -18.253543  +0.46  -1.75    -2.0000
iter: 936 01:27:13   -18.330855  +0.38  -1.85    -2.0000
iter: 937 01:27:26   -18.180270  -0.35  -1.73    -2.0000
iter: 938 01:27:39   -18.247483  +0.48  -1.68    -2.0000
iter: 939 01:27:53   -18.167509  -0.60  -1.82    -2.0000
iter: 940 01:28:06   -18.160815  -0.36  -2.55    -2.0000
iter: 941 01:28:20   -18.176133  -0.30  -2.43    -2.0000
iter: 942 01:28:33   -18.219594  -0.00  -1.75    -2.0000
iter: 943 01:28:46   -18.230471  +0.16  -1.67    -2.0000
iter: 944 01:29:00   -18.159407  -0.75  -1.89    -2.0000
iter: 945 01:29:13   -18.146038  -0.26  -1.82    -2.0000
iter: 946 01:29:26   -18.148696  -0.78  -1.84    -2.0000
iter: 947 01:29:40   -18.165006  -0.58  -1.96    -2.0000
iter: 948 01:29:53   -18.136517  -0.43  -1.99    -2.0000
iter: 949 01:30:07   -18.128662  -0.25  -2.85    -2.0000
iter: 950 01:30:20   -18.134889  -0.40  -1.97    -2.0000
iter: 951 01:30:33   -18.132551  -1.29  -1.98    -2.0000
iter: 952 01:30:47   -18.133715c -1.53  -3.02    -2.0000
iter: 953 01:31:00   -18.123383  -0.70  -2.18    -2.0000
iter: 954 01:31:14   -18.139374  -0.41  -2.18    -2.0000
iter: 955 01:31:27   -18.260927  +0.35  -1.70    -2.0000
iter: 956 01:31:40   -18.129478  -1.02  -1.69    -2.0000
iter: 957 01:31:54   -18.141776  -0.06  -2.23    -2.0000
iter: 958 01:32:07   -18.127772  -1.04  -2.43    -2.0000
iter: 959 01:32:20   -18.126667  -0.91  -3.12    -2.0000
iter: 960 01:32:34   -18.130116c -1.01  -2.54    -2.0000
iter: 961 01:32:47   -18.132570c -0.97  -2.43    -2.0000
iter: 962 01:33:01   -18.206254  +0.16  -1.87    -2.0000
iter: 963 01:33:14   -18.127725  -1.25  -1.86    -2.0000
iter: 964 01:33:27   -18.145117  -0.17  -1.93    -2.0000
iter: 965 01:33:41   -18.126079  -1.34  -1.84    -2.0000
iter: 966 01:33:54   -18.126889  -1.51  -3.32    -2.0000
iter: 967 01:34:07   -18.125799c -1.74  -2.60    -2.0000
iter: 968 01:34:21   -18.125444c -1.55  -3.14    -2.0000
iter: 969 01:34:34   -18.168327  +0.43  -1.62    -2.0000
iter: 970 01:34:48   -18.125317  -1.01  -1.67    -2.0000
iter: 971 01:35:01   -18.120458  -0.20  -1.85    -2.0000
iter: 972 01:35:14   -18.120946c -0.11  -2.26    -2.0000
iter: 973 01:35:28   -18.197499  +0.25  -1.67    -2.0000
iter: 974 01:35:41   -18.173937  +0.40  -1.74    -2.0000
iter: 975 01:35:54   -18.131025  -0.29  -2.04    -2.0000
iter: 976 01:36:08   -18.164744  +0.24  -1.93    -2.0000
iter: 977 01:36:21   -18.130244  -0.59  -1.88    -2.0000
iter: 978 01:36:35   -18.141662  -0.03  -2.01    -2.0000
iter: 979 01:36:48   -18.124917  -0.89  -2.03    -2.0000
iter: 980 01:37:01   -18.122796  -0.71  -2.61    -2.0000
iter: 981 01:37:15   -18.123584c -0.76  -3.14    -2.0000
iter: 982 01:37:28   -18.122610c -0.95  -2.49    -2.0000
iter: 983 01:37:42   -18.120786c -0.63  -2.28    -2.0000
iter: 984 01:37:55   -18.120185c -0.76  -2.85    -2.0000
iter: 985 01:38:08   -18.120442c -1.05  -2.46    -2.0000
iter: 986 01:38:22   -18.120328c +0.11  -1.78    -2.0000
iter: 987 01:38:35   -18.123687c -0.11  -2.44    -2.0000
iter: 988 01:38:48   -18.119666c -0.75  -1.93    -2.0000
iter: 989 01:39:02   -18.117035  -0.35  -2.22    -2.0000
iter: 990 01:39:15   -18.117945c -0.41  -2.95    -2.0000
iter: 991 01:39:29   -18.121452c -0.85  -1.66    -2.0000
iter: 992 01:39:42   -18.136473  -0.49  -2.21    -2.0000
iter: 993 01:39:55   -18.125489  -0.79  -2.27    -2.0000
iter: 994 01:40:09   -18.126691  -1.03  -2.71    -2.0000
iter: 995 01:40:22   -18.123977c -0.95  -2.65    -2.0000
iter: 996 01:40:36   -18.125209c -1.04  -2.92    -2.0000
iter: 997 01:40:49   -18.125841c -1.24  -2.49    -2.0000
iter: 998 01:41:02   -18.123933c -1.42  -2.39    -2.0000
iter: 999 01:41:16   -18.133288  -0.68  -2.30    -2.0000
iter:1000 01:41:29   -18.125487  -1.13  -2.52    -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


