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

User:   aes38@compute-26
Date:   Fri Oct  6 00:18:30 2023
Arch:   x86_64
Pid:    31580
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/sic/thirdext
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/formaldehyde/complex/lcao/thirdext/mixed.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:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  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: -3093.460741  # 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*144 grid
  Fine grid: 264*288*288 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*288 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: 147.94 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 26.76 MiB
    Density: 14.68 MiB
      Arrays: 14.59 MiB
      Localized functions: 0.09 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 10.85 MiB
      Arrays: 10.84 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 1.24 MiB
      C [qnM]: 0.06 MiB
      S, T [2 x qmm]: 0.12 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 1.06 MiB

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

Number of atoms: 4
Number of atomic orbitals: 62
Number of bands in calculation: 62
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:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  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: -3093.460741  # 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: 196.71 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 26.76 MiB
    Density: 14.68 MiB
      Arrays: 14.59 MiB
      Localized functions: 0.09 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 10.85 MiB
      Arrays: 10.84 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 1.24 MiB
      C [qnM]: 0.06 MiB
      S, T [2 x qmm]: 0.12 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 1.06 MiB

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

Number of atoms: 4
Number of atomic orbitals: 62
Number of bands in calculation: 62
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 C                              |  
 |            |                  H                             |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.948993   11.799255    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.948993   10.587255    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.897986   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.897986    0.000000   144     0.1521
  3. axis:    no     0.000000    0.000000   21.799255   144     0.1514

  Lengths:  20.000000  21.897986  21.799255
  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 00:18:56    -6.580736         -15.63c   -0.0000
iter:   2 00:19:05    -6.738516         -15.58c   -0.0000
iter:   3 00:19:14    -6.735267         -15.65c   -0.0000
iter:   4 00:19:23    -6.743895         -15.58c   -0.0000
iter:   5 00:19:32    -6.743914         -15.57c   -0.0000
iter:   6 00:19:41    -6.743575c        -15.62c   -0.0000
iter:   7 00:19:51    -6.743762c        -15.54c   -0.0000
iter:   8 00:20:00    -6.743827c        -15.58c   -0.0000
iter:   9 00:20:09    -6.743725c        -15.58c   -0.0000
iter:  10 00:20:18    -6.743734c        -15.75c   -0.0000
iter:  11 00:20:28    -6.743808c        -15.59c   -0.0000
iter:  12 00:20:37    -6.743729c        -15.56c   -0.0000
iter:  13 00:20:46    -7.225813  +1.02  -1.60    -0.0000
iter:  14 00:20:55    -7.238123  +0.99  -3.06    -0.0000
iter:  15 00:21:04    -6.040718  +2.08  -1.47    -0.0000
iter:  16 00:21:13    -7.206173  +1.38  -1.47    -0.0000
iter:  17 00:21:22    -7.420293  +0.02  -1.77    -0.0000
iter:  18 00:21:31    -7.426742  -0.11  -3.00    -0.0000
iter:  19 00:21:40    -7.412885  +0.06  -2.80    -0.0000
iter:  20 00:21:49    -7.398570  +0.67  -2.39    -0.0000
iter:  21 00:21:58    -7.429306  -0.11  -2.54    -0.0000
iter:  22 00:22:07    -7.420504  +0.20  -2.95    -0.0000
iter:  23 00:22:16    -7.410053  +0.11  -2.25    -0.0000
iter:  24 00:22:25    -7.407642  +0.18  -3.54    -0.0000
iter:  25 00:22:34    -7.420913  -0.53  -2.20    -0.0000
iter:  26 00:22:44    -7.423360  -1.27  -3.25    -0.0000
iter:  27 00:22:53    -7.416091  -0.24  -2.66    -0.0000
iter:  28 00:23:02    -7.425306  -1.21  -2.29    -0.0000
iter:  29 00:23:11    -7.425920  -2.14  -3.33    -0.0000
iter:  30 00:23:20    -7.406002  +0.27  -2.11    -0.0000
iter:  31 00:23:29    -7.426186  -1.97  -2.18    -0.0000
iter:  32 00:23:38    -7.426247  -2.44  -3.98    -0.0000
iter:  33 00:23:47    -7.424075c -0.82  -2.73    -0.0000
iter:  34 00:23:56    -7.426605c -1.25  -2.35    -0.0000
iter:  35 00:24:05    -7.426890c -1.52  -3.81    -0.0000
iter:  36 00:24:14    -7.426255c -2.18  -2.77    -0.0000
iter:  37 00:24:23    -7.426294c -2.73  -3.42    -0.0000
iter:  38 00:24:32    -7.426316c -3.08  -4.34c   -0.0000
iter:  39 00:24:41    -7.426341c -3.01  -3.97    -0.0000
iter:  40 00:24:51    -7.426320c -2.65  -4.43c   -0.0000
iter:  41 00:25:00    -7.426138c -1.76  -3.30    -0.0000
iter:  42 00:25:09    -7.426271c -2.49  -3.45    -0.0000
iter:  43 00:25:18    -7.425835c -1.31  -3.25    -0.0000
iter:  44 00:25:27    -7.426290c -1.92  -2.77    -0.0000
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iter: 806 02:20:57    -5.700191  +2.18  -1.81    -0.0000
iter: 807 02:21:06    -6.607379  +2.09  -1.83    -0.0000
iter: 808 02:21:15    -6.986525  +2.13  -1.80    -0.0000
iter: 809 02:21:24    -5.837927  +2.29  -1.74    -0.0000
iter: 810 02:21:33    -5.043772  +2.33  -1.81    -0.0000
iter: 811 02:21:43    -4.339256  +2.36  -1.87    -0.0000
iter: 812 02:21:52    -4.890706  +2.31  -1.84    -0.0000
iter: 813 02:22:01    -5.668597  +2.18  -1.85    -0.0000
iter: 814 02:22:10    -4.239534  +2.44  -1.65    -0.0000
iter: 815 02:22:19    -5.582961  +2.25  -1.81    -0.0000
iter: 816 02:22:28    -6.477470  +2.02  -1.86    -0.0000
iter: 817 02:22:37    -6.138222  +1.79  -1.79    -0.0000
iter: 818 02:22:47    -6.495713  +1.85  -1.66    -0.0000
iter: 819 02:22:56    -7.203026  +1.66  -1.78    -0.0000
iter: 820 02:23:05    -6.129765  +2.06  -1.78    -0.0000
iter: 821 02:23:14    -5.637329  +1.85  -1.75    -0.0000
iter: 822 02:23:23    -5.393321  +1.88  -1.90    -0.0000
iter: 823 02:23:32    -5.713663  +1.98  -1.50    -0.0000
iter: 824 02:23:41    -6.590279  +1.49  -1.60    -0.0000
iter: 825 02:23:51    -5.807746  +1.93  -1.86    -0.0000
iter: 826 02:24:00    -5.438036  +1.76  -1.77    -0.0000
iter: 827 02:24:09    -5.115817  +1.62  -1.84    -0.0000
iter: 828 02:24:18    -4.828810  +1.69  -1.92    -0.0000
iter: 829 02:24:27    -4.566221  +1.91  -1.82    -0.0000
iter: 830 02:24:36    -3.978227  +2.13  -1.86    -0.0000
iter: 831 02:24:45    -4.604264  +1.94  -1.90    -0.0000
iter: 832 02:24:55    -5.193543  +1.69  -1.91    -0.0000
iter: 833 02:25:04    -5.724651  +1.46  -1.95    -0.0000
iter: 834 02:25:13    -6.187813  +1.28  -1.97    -0.0000
iter: 835 02:25:22    -6.574545  +1.31  -1.98    -0.0000
iter: 836 02:25:31    -7.010573  +1.56  -1.77    -0.0000
iter: 837 02:25:40    -7.533791  +1.87  -1.65    -0.0000
iter: 838 02:25:50    -7.631322  +1.86  -2.69    -0.0000
iter: 839 02:25:59    -6.637564  +1.87  -1.64    -0.0000
iter: 840 02:26:08    -6.256510  +1.55  -1.76    -0.0000
iter: 841 02:26:17    -5.715063  +1.90  -1.77    -0.0000
iter: 842 02:26:26    -6.520810  +1.32  -1.66    -0.0000
iter: 843 02:26:35    -6.629494  +0.95  -2.41    -0.0000
iter: 844 02:26:44    -5.875800  +1.83  -1.88    -0.0000
iter: 845 02:26:53    -6.461027  +1.58  -1.83    -0.0000
iter: 846 02:27:03    -6.880450  +1.51  -1.85    -0.0000
iter: 847 02:27:12    -7.144842  +1.61  -1.92    -0.0000
iter: 848 02:27:21    -7.113980  +1.88  -1.76    -0.0000
iter: 849 02:27:30    -7.225834  +1.88  -1.98    -0.0000
iter: 850 02:27:39    -7.213437  +1.89  -3.18    -0.0000
iter: 851 02:27:48    -7.152680  +2.02  -1.73    -0.0000
iter: 852 02:27:57    -7.315835  +1.95  -2.04    -0.0000
iter: 853 02:28:07    -6.917528  +1.97  -1.77    -0.0000
iter: 854 02:28:16    -6.941371  +1.85  -1.93    -0.0000
iter: 855 02:28:25    -6.836232  +1.83  -1.99    -0.0000
iter: 856 02:28:34    -7.509511  +1.82  -1.77    -0.0000
iter: 857 02:28:43    -8.233911  +1.75  -1.89    -0.0000
iter: 858 02:28:52    -6.676912  +2.10  -1.61    -0.0000
iter: 859 02:29:01    -6.077781  +1.93  -1.81    -0.0000
iter: 860 02:29:11    -5.591815  +1.97  -1.91    -0.0000
iter: 861 02:29:20    -5.239116  +2.20  -1.89    -0.0000
iter: 862 02:29:29    -4.966833  +2.41  -1.78    -0.0000
iter: 863 02:29:38    -4.733240  +2.57  -1.75    -0.0000
iter: 864 02:29:47    -4.519693  +2.68  -1.69    -0.0000
iter: 865 02:29:56    -4.320418  +2.76  -1.70    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 866 02:30:09    -4.002031  +2.56  -1.63    -0.0000
iter: 867 02:30:18    -3.599286  +2.50  -1.69    -0.0000
iter: 868 02:30:27    -5.105238  +2.23  -1.81    -0.0000
iter: 869 02:30:36    -6.212188  +2.01  -1.72    -0.0000
iter: 870 02:30:46    -6.389652  +1.88  -1.90    -0.0000
iter: 871 02:30:55    -6.728694  +1.93  -1.82    -0.0000
iter: 872 02:31:04    -6.956081  +2.08  -1.73    -0.0000
iter: 873 02:31:13    -6.868196  +2.15  -1.91    -0.0000
iter: 874 02:31:22    -7.024109  +2.13  -2.10    -0.0000
iter: 875 02:31:31    -6.746342  +2.24  -1.79    -0.0000
iter: 876 02:31:40    -6.572774  +2.31  -1.93    -0.0000
iter: 877 02:31:49    -6.551344  +2.28  -1.82    -0.0000
iter: 878 02:31:58    -6.663115  +2.34  -2.04    -0.0000
iter: 879 02:32:07    -6.308383  +2.42  -1.79    -0.0000
iter: 880 02:32:17    -6.624643  +2.39  -1.85    -0.0000
iter: 881 02:32:26    -6.212569  +2.41  -1.70    -0.0000
iter: 882 02:32:35    -6.018787  +2.34  -1.76    -0.0000
iter: 883 02:32:44    -5.788238  +2.29  -1.81    -0.0000
iter: 884 02:32:53    -6.129805  +2.24  -1.80    -0.0000
iter: 885 02:33:02    -5.989214  +2.07  -2.00    -0.0000
iter: 886 02:33:11    -7.129628  +1.71  -1.69    -0.0000
iter: 887 02:33:20    -7.848047  +1.56  -1.59    -0.0000
iter: 888 02:33:29    -8.094352  +1.77  -1.66    -0.0000
iter: 889 02:33:38    -8.140395  +1.75  -2.08    -0.0000
iter: 890 02:33:47    -8.153910  +1.76  -2.32    -0.0000
iter: 891 02:33:57    -8.089528  +1.80  -1.84    -0.0000
iter: 892 02:34:06    -8.094879  +1.80  -2.24    -0.0000
iter: 893 02:34:15    -7.952667  +1.93  -1.65    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 894 02:34:27    -7.062907  +1.93  -1.90    -0.0000
iter: 895 02:34:37    -7.800592  +1.53  -1.58    -0.0000
iter: 896 02:34:46    -7.779127  +1.40  -1.65    -0.0000
iter: 897 02:34:55    -7.765206  +1.62  -1.72    -0.0000
iter: 898 02:35:04    -7.759080  +1.81  -2.07    -0.0000
iter: 899 02:35:13    -7.744724  +1.71  -2.27    -0.0000
iter: 900 02:35:23    -7.772974  +1.92  -1.94    -0.0000
iter: 901 02:35:32    -7.742257  +1.78  -1.77    -0.0000
iter: 902 02:35:41    -7.754730  +1.71  -2.37    -0.0000
iter: 903 02:35:50    -7.555637  +2.06  -1.75    -0.0000
iter: 904 02:35:59    -7.750432  +1.90  -1.85    -0.0000
iter: 905 02:36:08    -7.639780  +1.76  -1.79    -0.0000
iter: 906 02:36:17    -7.735823  +1.75  -1.85    -0.0000
iter: 907 02:36:27    -7.830455  +1.70  -1.92    -0.0000
iter: 908 02:36:36    -7.937801  +1.49  -1.86    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 909 02:36:49    -7.917873  +1.56  -1.79    -0.0000
iter: 910 02:36:58    -7.718777  +1.72  -1.60    -0.0000
iter: 911 02:37:07    -7.546712  +1.03  -1.72    -0.0000
iter: 912 02:37:16    -7.508804  +1.34  -1.96    -0.0000
iter: 913 02:37:25    -7.565431  +1.47  -2.06    -0.0000
iter: 914 02:37:34    -7.378141  +1.70  -1.77    -0.0000
iter: 915 02:37:43    -7.519072  +1.73  -1.84    -0.0000
iter: 916 02:37:52    -7.678185  +1.64  -1.95    -0.0000
iter: 917 02:38:01    -7.707542  +1.19  -1.74    -0.0000
iter: 918 02:38:10    -7.769071  +1.21  -1.72    -0.0000
iter: 919 02:38:19    -7.452560  +1.46  -1.71    -0.0000
iter: 920 02:38:28    -7.690624  +1.25  -1.74    -0.0000
iter: 921 02:38:37    -7.896946  +1.02  -1.72    -0.0000
iter: 922 02:38:47    -7.783446  +1.60  -1.89    -0.0000
iter: 923 02:38:56    -7.888790  +1.35  -1.90    -0.0000
iter: 924 02:39:05    -7.998352  +0.92  -1.82    -0.0000
iter: 925 02:39:14    -8.067726  +0.86  -1.81    -0.0000
iter: 926 02:39:23    -8.063955  +1.20  -1.79    -0.0000
iter: 927 02:39:32    -7.952312  +1.07  -1.82    -0.0000
iter: 928 02:39:41    -8.401949  +1.42  -1.72    -0.0000
iter: 929 02:39:50    -8.060840  +1.71  -2.09    -0.0000
iter: 930 02:39:59    -8.100072  +0.68  -1.86    -0.0000
iter: 931 02:40:08    -7.956316  +1.28  -2.33    -0.0000
iter: 932 02:40:18    -8.299417  +0.61  -2.01    -0.0000
iter: 933 02:40:27    -8.248953  +1.35  -1.91    -0.0000
iter: 934 02:40:36    -8.147950  +1.49  -2.48    -0.0000
iter: 935 02:40:45    -8.416047  +1.42  -2.25    -0.0000
iter: 936 02:40:54    -8.637560  +1.32  -2.24    -0.0000
iter: 937 02:41:03    -8.797000  +1.07  -2.11    -0.0000
iter: 938 02:41:12    -8.889575  +0.64  -1.95    -0.0000
iter: 939 02:41:21    -8.876648  +0.70  -3.04    -0.0000
iter: 940 02:41:30    -9.057720  +0.69  -1.78    -0.0000
iter: 941 02:41:39    -9.158687  +0.36  -1.81    -0.0000
iter: 942 02:41:49    -9.147155  +0.49  -2.56    -0.0000
iter: 943 02:41:58    -8.970335  +0.80  -1.95    -0.0000
iter: 944 02:42:07    -9.154031  +0.69  -2.00    -0.0000
iter: 945 02:42:16    -9.311987  +0.67  -1.97    -0.0000
iter: 946 02:42:25    -9.443607  +0.64  -2.01    -0.0000
iter: 947 02:42:34    -9.494853  +0.92  -2.15    -0.0000
iter: 948 02:42:43    -9.561247  +0.53  -2.70    -0.0000
iter: 949 02:42:52    -9.534181  +0.32  -2.45    -0.0000
iter: 950 02:43:01    -9.509930  +0.55  -2.97    -0.0000
iter: 951 02:43:10    -9.688067  +0.93  -2.08    -0.0000
iter: 952 02:43:20    -9.893265  +1.30  -2.13    -0.0000
iter: 953 02:43:29    -9.970268  +1.42  -2.12    -0.0000
iter: 954 02:43:38    -9.778176  +0.79  -1.93    -0.0000
iter: 955 02:43:47    -9.740306  +0.24  -2.09    -0.0000
iter: 956 02:43:56    -9.740143  +0.25  -4.87c   -0.0000
iter: 957 02:44:05    -9.647495  +1.22  -1.82    -0.0000
iter: 958 02:44:14    -9.776416  -0.31  -1.99    -0.0000
iter: 959 02:44:23    -9.793247  -0.46  -2.38    -0.0000
iter: 960 02:44:32    -9.784346  +0.13  -2.94    -0.0000
iter: 961 02:44:41    -9.803214  -1.11  -2.32    -0.0000
iter: 962 02:44:51    -9.798102  -0.46  -2.91    -0.0000
iter: 963 02:45:00    -9.810080  -0.81  -2.18    -0.0000
iter: 964 02:45:09    -9.811474  -1.52  -3.06    -0.0000
iter: 965 02:45:18    -9.782373  +0.37  -2.09    -0.0000
iter: 966 02:45:27    -9.788865  +0.40  -2.18    -0.0000
iter: 967 02:45:36    -9.807634  -0.41  -2.47    -0.0000
iter: 968 02:45:45    -9.802290  -0.52  -2.77    -0.0000
iter: 969 02:45:54    -9.799933  -0.28  -3.16    -0.0000
iter: 970 02:46:03    -9.810473  -0.25  -2.21    -0.0000
iter: 971 02:46:13    -9.808261  -0.25  -3.69    -0.0000
iter: 972 02:46:22    -9.808545c -1.44  -2.85    -0.0000
iter: 973 02:46:31    -9.803993c -0.29  -2.64    -0.0000
iter: 974 02:46:40    -9.811324  -1.35  -2.19    -0.0000
iter: 975 02:46:49    -9.811252  -1.29  -4.29c   -0.0000
iter: 976 02:46:58    -9.808509c -0.24  -2.15    -0.0000
iter: 977 02:47:07    -9.813924c -1.38  -2.51    -0.0000
iter: 978 02:47:16    -9.814080c -1.56  -4.05c   -0.0000
iter: 979 02:47:25    -9.816221c -1.17  -2.50    -0.0000
iter: 980 02:47:34    -9.816039c -1.03  -3.80    -0.0000
iter: 981 02:47:44    -9.817862c -1.35  -2.58    -0.0000
iter: 982 02:47:53    -9.817881c -0.34  -2.41    -0.0000
iter: 983 02:48:02    -9.817838c -0.29  -3.88    -0.0000
iter: 984 02:48:11    -9.818054c -0.69  -2.85    -0.0000
iter: 985 02:48:20    -9.819620c -0.81  -2.64    -0.0000
iter: 986 02:48:29    -9.817573c -0.90  -3.39    -0.0000
iter: 987 02:48:38    -9.817986c -1.59  -3.40    -0.0000
iter: 988 02:48:47    -9.817499c -0.75  -3.04    -0.0000
iter: 989 02:48:57    -9.818482c -1.47  -2.70    -0.0000
iter: 990 02:49:06    -9.818126c -2.52  -3.29    -0.0000
iter: 991 02:49:15    -9.818101c -2.03  -3.20    -0.0000
iter: 992 02:49:24    -9.818157c -3.38  -3.55    -0.0000
iter: 993 02:49:33    -9.788943  +0.58  -1.86    -0.0000
iter: 994 02:49:42    -9.818236  -2.38  -1.89    -0.0000
iter: 995 02:49:51    -9.818243  -2.48  -4.67c   -0.0000
iter: 996 02:50:01    -9.818073c -2.14  -2.97    -0.0000
iter: 997 02:50:10    -9.818687c -1.86  -2.16    -0.0000
iter: 998 02:50:19    -9.818736c -2.16  -3.44    -0.0000
iter: 999 02:50:28    -9.812565  -0.33  -1.98    -0.0000
iter:1000 02:50:37    -9.819038  -2.75  -2.06    -0.0000

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


