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

User:   aes38@compute-25
Date:   Fri Oct  6 21:58:00 2023
Arch:   x86_64
Pid:    47048
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/sic/sixthext
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/sixthext/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:
  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: 147.29 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: 196.23 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 21:58:20    -3.244760         -15.38c   -2.0000
iter:   2 21:58:29    -3.523017         -15.33c   -2.0000
iter:   3 21:58:38    -3.410731         -15.42c   -2.0000
iter:   4 21:58:47    -3.273334         -15.36c   -2.0000
iter:   5 21:58:56    -3.155445         -15.48c   -2.0000
iter:   6 21:59:05    -3.275984         -15.34c   -2.0000
iter:   7 21:59:14    -3.447917         -15.46c   -2.0000
iter:   8 21:59:23    -3.289676         -15.46c   -2.0000
iter:   9 21:59:32    -3.221724         -15.42c   -2.0000
iter:  10 21:59:41    -3.071317         -15.35c   -2.0000
iter:  11 21:59:50    -3.222896         -15.28c   -2.0000
iter:  12 21:59:59    -3.348728         -15.32c   -2.0000
iter:  13 22:00:08    -3.272050         -15.31c   -2.0000
iter:  14 22:00:17    -3.399854         -15.43c   -2.0000
iter:  15 22:00:26    -3.266177         -15.40c   -2.0000
iter:  16 22:00:35    -3.122122         -15.37c   -2.0000
iter:  17 22:00:44    -3.247428         -15.40c   -2.0000
iter:  18 22:00:53    -3.368091         -15.43c   -2.0000
iter:  19 22:01:03    -3.247633         -15.36c   -2.0000
iter:  20 22:01:12    -3.261697         -15.40c   -2.0000
iter:  21 22:01:21    -3.405421         -15.34c   -2.0000
iter:  22 22:01:30    -3.262078         -15.36c   -2.0000
iter:  23 22:01:39    -3.326062         -15.39c   -2.0000
iter:  24 22:01:48    -3.182014         -15.47c   -2.0000
iter:  25 22:01:57    -3.294545         -15.39c   -2.0000
iter:  26 22:02:06    -3.422139         -15.44c   -2.0000
iter:  27 22:02:15    -3.283360         -15.38c   -2.0000
iter:  28 22:02:24    -3.155825         -15.31c   -2.0000
iter:  29 22:02:33    -3.282559         -15.39c   -2.0000
iter:  30 22:02:42    -3.421884         -15.25c   -2.0000
iter:  31 22:02:51    -3.283245         -15.33c   -2.0000
iter:  32 22:03:00    -3.154861         -15.41c   -2.0000
iter:  33 22:03:09    -3.284482         -15.45c   -2.0000
iter:  34 22:03:18    -3.412164         -15.41c   -2.0000
iter:  35 22:03:27    -3.280592         -15.43c   -2.0000
iter:  36 22:03:36    -3.154497         -15.35c   -2.0000
iter:  37 22:03:45    -3.279021         -15.46c   -2.0000
iter:  38 22:03:54    -3.409498         -15.39c   -2.0000
iter:  39 22:04:03    -3.439002         -15.45c   -2.0000
iter:  40 22:04:12    -3.303869         -15.42c   -2.0000
iter:  41 22:04:21    -3.264609         -15.39c   -2.0000
iter:  42 22:04:30    -3.274180         -15.36c   -2.0000
iter:  43 22:04:39    -3.249922         -15.25c   -2.0000
iter:  44 22:04:48    -3.317030         -15.30c   -2.0000
iter:  45 22:04:57    -3.219902         -15.27c   -2.0000
iter:  46 22:05:06    -3.321306         -15.22c   -2.0000
iter:  47 22:05:16    -3.470960         -15.44c   -2.0000
iter:  48 22:05:25    -3.313049         -15.32c   -2.0000
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iter: 614 23:30:44    -5.873151  +1.94  -2.32    -2.0000
iter: 615 23:30:53    -6.540935  +1.81  -2.00    -2.0000
iter: 616 23:31:02    -6.700538  +1.65  -2.16    -2.0000
iter: 617 23:31:12    -6.906040  +1.68  -2.13    -2.0000
iter: 618 23:31:21    -6.236814  +1.79  -2.10    -2.0000
iter: 619 23:31:30    -7.216140  +1.34  -2.05    -2.0000
iter: 620 23:31:39    -7.245961  +1.44  -2.36    -2.0000
iter: 621 23:31:48    -7.276078  +1.30  -2.64    -2.0000
iter: 622 23:31:57    -7.238281  +1.29  -2.76    -2.0000
iter: 623 23:32:06    -6.665533  +1.57  -2.00    -2.0000
iter: 624 23:32:15    -6.852141  +1.57  -1.93    -2.0000
iter: 625 23:32:24    -6.817328  +1.34  -1.86    -2.0000
iter: 626 23:32:33    -6.763541  +1.26  -1.97    -2.0000
iter: 627 23:32:42    -6.463978  +1.62  -1.88    -2.0000
iter: 628 23:32:51    -4.857276  +2.22  -1.78    -2.0000
iter: 629 23:33:00    -4.389821  +2.32  -2.07    -2.0000
iter: 630 23:33:09    -4.515436  +2.27  -1.96    -2.0000
iter: 631 23:33:18    -4.871891  +2.20  -1.96    -2.0000
iter: 632 23:33:27    -3.837905  +2.38  -1.94    -2.0000
iter: 633 23:33:36    -3.823396  +2.39  -2.02    -2.0000
iter: 634 23:33:45    -4.767498  +2.21  -1.89    -2.0000
iter: 635 23:33:54    -6.256031  +1.90  -1.88    -2.0000
iter: 636 23:34:03    -6.524877  +1.87  -2.03    -2.0000
iter: 637 23:34:12    -5.998868  +1.98  -2.07    -2.0000
iter: 638 23:34:21    -6.875463  +1.77  -2.09    -2.0000
iter: 639 23:34:30    -6.965840  +1.78  -1.94    -2.0000
iter: 640 23:34:39    -6.581999  +1.64  -1.93    -2.0000
iter: 641 23:34:48    -7.006289  +1.69  -1.86    -2.0000
iter: 642 23:34:57    -7.157823  +1.40  -2.32    -2.0000
iter: 643 23:35:06    -7.185845  +1.42  -3.04    -2.0000
iter: 644 23:35:15    -6.597631  +2.03  -1.91    -2.0000
iter: 645 23:35:24    -7.109479  +1.45  -1.88    -2.0000
iter: 646 23:35:33    -6.297396  +1.76  -2.03    -2.0000
iter: 647 23:35:43    -5.716521  +2.04  -2.00    -2.0000
iter: 648 23:35:52    -3.493001  +2.46  -1.82    -2.0000
iter: 649 23:36:01    -2.603222  +2.56  -1.98    -2.0000
iter: 650 23:36:10    -3.862773  +2.42  -1.83    -2.0000
iter: 651 23:36:19    -5.588935  +2.22  -1.80    -2.0000
iter: 652 23:36:28    -4.889780  +2.35  -2.04    -2.0000
iter: 653 23:36:37    -5.667470  +2.21  -1.97    -2.0000
iter: 654 23:36:46    -6.051502  +2.15  -2.00    -2.0000
iter: 655 23:36:55    -6.539575  +2.09  -1.95    -2.0000
iter: 656 23:37:04    -6.545001  +2.02  -2.21    -2.0000
iter: 657 23:37:13    -6.663287  +1.99  -2.11    -2.0000
iter: 658 23:37:22    -6.613362  +2.05  -2.01    -2.0000
iter: 659 23:37:31    -5.907305  +2.25  -1.96    -2.0000
iter: 660 23:37:40    -6.850887  +1.93  -1.88    -2.0000
iter: 661 23:37:49    -6.988908  +1.54  -1.96    -2.0000
iter: 662 23:37:58    -7.351290  +1.40  -2.29    -2.0000
iter: 663 23:38:07    -7.431440  +1.39  -2.73    -2.0000
iter: 664 23:38:16    -7.250424  +1.37  -2.29    -2.0000
iter: 665 23:38:25    -6.808306  +1.86  -2.11    -2.0000
iter: 666 23:38:34    -5.094696  +2.31  -1.88    -2.0000
iter: 667 23:38:43    -4.660539  +2.38  -2.04    -2.0000
iter: 668 23:38:52    -4.860249  +2.33  -2.02    -2.0000
iter: 669 23:39:01    -5.243771  +2.32  -2.06    -2.0000
iter: 670 23:39:10    -4.760467  +2.45  -2.05    -2.0000
iter: 671 23:39:19    -4.757932  +2.45  -2.09    -2.0000
iter: 672 23:39:28    -5.414570  +2.29  -1.98    -2.0000
iter: 673 23:39:37    -6.885820  +2.10  -1.89    -2.0000
iter: 674 23:39:46    -6.869525  +2.24  -2.02    -2.0000
iter: 675 23:39:55    -7.726155  +2.06  -2.06    -2.0000
iter: 676 23:40:04    -7.886916  +2.11  -2.12    -2.0000
iter: 677 23:40:13    -7.981299  +2.04  -2.53    -2.0000
iter: 678 23:40:22    -7.335536  +2.10  -1.99    -2.0000
iter: 679 23:40:32    -7.279702  +2.15  -2.01    -2.0000
iter: 680 23:40:41    -7.503172  +2.12  -2.15    -2.0000
iter: 681 23:40:50    -7.123449  +2.06  -1.92    -2.0000
iter: 682 23:40:59    -6.248213  +2.14  -1.90    -2.0000
iter: 683 23:41:08    -6.338829  +2.05  -2.09    -2.0000
iter: 684 23:41:17    -6.133487  +1.89  -1.86    -2.0000
iter: 685 23:41:26    -5.207827  +2.22  -2.00    -2.0000
iter: 686 23:41:35    -5.192159  +2.24  -2.11    -2.0000
iter: 687 23:41:44    -3.367534  +2.49  -1.83    -2.0000
iter: 688 23:41:53    -3.687291  +2.45  -1.95    -2.0000
iter: 689 23:42:02    -3.586055  +2.49  -2.00    -2.0000
iter: 690 23:42:11    -3.757568  +2.46  -2.13    -2.0000
iter: 691 23:42:20    -4.170155  +2.32  -1.93    -2.0000
iter: 692 23:42:29    -5.489949  +2.15  -1.84    -2.0000
iter: 693 23:42:38    -5.315160  +2.30  -1.92    -2.0000
iter: 694 23:42:47    -5.213274  +2.22  -2.11    -2.0000
iter: 695 23:42:56    -5.829151  +2.20  -2.09    -2.0000
iter: 696 23:43:05    -4.689861  +2.46  -1.80    -2.0000
iter: 697 23:43:14    -6.273072  +2.13  -1.80    -2.0000
iter: 698 23:43:23    -7.131211  +1.69  -1.99    -2.0000
iter: 699 23:43:32    -6.445587  +2.02  -1.97    -2.0000
iter: 700 23:43:41    -7.297249  +1.55  -2.04    -2.0000
iter: 701 23:43:50    -6.892560  +1.92  -1.97    -2.0000
iter: 702 23:43:59    -7.554501  +1.38  -2.15    -2.0000
iter: 703 23:44:08    -7.453824  +1.42  -2.86    -2.0000
iter: 704 23:44:17    -7.102059  +1.63  -2.25    -2.0000
iter: 705 23:44:26    -6.631139  +1.77  -2.33    -2.0000
iter: 706 23:44:35    -6.630938  +1.93  -2.01    -2.0000
iter: 707 23:44:44    -6.060448  +2.08  -2.18    -2.0000
iter: 708 23:44:54    -6.938287  +2.04  -2.01    -2.0000
iter: 709 23:45:03    -6.603054  +2.14  -2.28    -2.0000
iter: 710 23:45:12    -7.380253  +1.93  -1.99    -2.0000
iter: 711 23:45:21    -7.976298  +1.70  -2.21    -2.0000
iter: 712 23:45:30    -7.912672  +1.72  -3.19    -2.0000
iter: 713 23:45:39    -7.146484  +1.74  -1.91    -2.0000
iter: 714 23:45:48    -6.484571  +1.82  -1.95    -2.0000
iter: 715 23:45:57    -6.138527  +1.83  -2.04    -2.0000
iter: 716 23:46:06    -5.889391  +1.84  -2.00    -2.0000
iter: 717 23:46:15    -5.520971  +2.05  -1.91    -2.0000
iter: 718 23:46:24    -5.317928  +2.01  -1.94    -2.0000
iter: 719 23:46:33    -5.385095  +2.13  -1.80    -2.0000
iter: 720 23:46:42    -5.415014  +2.27  -1.69    -2.0000
iter: 721 23:46:51    -5.414203  +2.40  -1.69    -2.0000
iter: 722 23:47:00    -5.222791  +2.48  -1.70    -2.0000
iter: 723 23:47:09    -4.935764  +2.51  -1.88    -2.0000
iter: 724 23:47:18    -3.541338  +2.62  -1.87    -2.0000
iter: 725 23:47:27    -2.845664  +2.70  -1.82    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 726 23:47:40     6.248796  +2.93  -1.87    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 727 23:47:53    -4.536269  +2.59  -1.68    -2.0000
iter: 728 23:48:02    -2.256323  +2.77  -1.60    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 729 23:48:14     2.420867  +2.93  -1.83    -2.0000
iter: 730 23:48:23     3.659674  +2.99  -1.79    -2.0000
iter: 731 23:48:32     2.069361  +2.92  -1.83    -2.0000
iter: 732 23:48:41     2.043332  +2.87  -1.73    -2.0000
iter: 733 23:48:50     2.727617  +2.82  -1.70    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 734 23:49:03    -3.251822  +2.69  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 735 23:49:16    -0.955636  +2.63  -1.84    -2.0000
iter: 736 23:49:25    -0.249824  +2.58  -1.89    -2.0000
iter: 737 23:49:34     0.982658  +2.48  -1.81    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 738 23:49:47    -8.674840  +2.28  -1.76    -2.0000
iter: 739 23:49:56   -10.592175  +1.84  -1.61    -2.0000
iter: 740 23:50:05   -11.814337  +1.54  -1.73    -2.0000
iter: 741 23:50:14   -11.992271  +1.74  -1.81    -2.0000
iter: 742 23:50:23   -11.805784  +1.67  -2.13    -2.0000
iter: 743 23:50:32   -11.829750  +1.70  -2.24    -2.0000
iter: 744 23:50:41   -10.637575  +1.94  -1.79    -2.0000
iter: 745 23:50:50   -11.931847  +1.76  -1.80    -2.0000
iter: 746 23:50:59   -13.000710  +1.51  -1.87    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 747 23:51:12    -2.535351  +2.62  -1.70    -2.0000
iter: 748 23:51:21    -3.663388  +2.50  -1.68    -2.0000
iter: 749 23:51:30    -4.195990  +2.43  -1.58    -2.0000
iter: 750 23:51:39    -4.529274  +2.40  -1.62    -2.0000
iter: 751 23:51:48    -4.722955  +2.42  -1.67    -2.0000
iter: 752 23:51:57    -4.599528  +2.43  -1.73    -2.0000
iter: 753 23:52:06    -4.504170  +2.45  -1.71    -2.0000
iter: 754 23:52:15    -4.562572  +2.41  -1.70    -2.0000
iter: 755 23:52:24    -4.607055  +2.38  -1.72    -2.0000
iter: 756 23:52:33    -4.629452  +2.37  -1.80    -2.0000
iter: 757 23:52:42    -4.656276  +2.38  -1.71    -2.0000
iter: 758 23:52:51    -4.659110  +2.39  -1.70    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 759 23:53:03    -6.030089  +2.23  -1.63    -2.0000
iter: 760 23:53:13    -6.535609  +2.21  -1.69    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 761 23:53:25    -6.115687  +2.17  -1.87    -2.0000
iter: 762 23:53:34    -6.495384  +2.13  -1.91    -2.0000
iter: 763 23:53:43    -6.746861  +2.09  -1.78    -2.0000
iter: 764 23:53:52    -7.157403  +1.89  -1.69    -2.0000
iter: 765 23:54:01    -7.374431  +1.74  -1.66    -2.0000
iter: 766 23:54:10    -7.400017  +1.61  -1.77    -2.0000
iter: 767 23:54:19    -7.332952  +1.64  -1.95    -2.0000
iter: 768 23:54:28    -7.318834  +1.49  -1.75    -2.0000
iter: 769 23:54:37    -7.332452  +1.32  -1.83    -2.0000
iter: 770 23:54:46    -7.341326  +1.44  -1.88    -2.0000
iter: 771 23:54:56    -7.382382  +1.19  -1.75    -2.0000
iter: 772 23:55:05    -7.355051  +1.03  -1.93    -2.0000
iter: 773 23:55:14    -7.344772  +1.02  -2.06    -2.0000
iter: 774 23:55:23    -7.378359  +1.24  -1.81    -2.0000
iter: 775 23:55:32    -7.340773  +1.20  -2.27    -2.0000
iter: 776 23:55:41    -7.322342  +0.82  -1.89    -2.0000
iter: 777 23:55:50    -7.323820  +0.44  -1.95    -2.0000
iter: 778 23:55:59    -7.331714  +0.31  -2.30    -2.0000
iter: 779 23:56:08    -7.330705  +0.30  -3.46    -2.0000
iter: 780 23:56:17    -7.498466  +0.92  -1.78    -2.0000
iter: 781 23:56:26    -7.610745  +0.79  -1.82    -2.0000
iter: 782 23:56:35    -7.398354  +0.48  -1.97    -2.0000
iter: 783 23:56:44    -7.353061  +0.22  -2.27    -2.0000
iter: 784 23:56:53    -7.345439  +0.18  -2.39    -2.0000
iter: 785 23:57:02    -7.349864  -0.00  -2.46    -2.0000
iter: 786 23:57:11    -7.335271  +0.32  -1.92    -2.0000
iter: 787 23:57:20    -7.328646  +0.34  -2.95    -2.0000
iter: 788 23:57:29    -7.281944  +0.61  -1.85    -2.0000
iter: 789 23:57:38    -7.296575  +0.73  -1.90    -2.0000
iter: 790 23:57:47    -7.228276  +0.75  -2.02    -2.0000
iter: 791 23:57:56    -7.182282  +0.86  -1.84    -2.0000
iter: 792 23:58:05    -7.213922  +0.73  -1.88    -2.0000
iter: 793 23:58:14    -7.257835  +0.42  -1.94    -2.0000
iter: 794 23:58:23    -7.287080  +0.20  -1.82    -2.0000
iter: 795 23:58:32    -7.246080  +0.37  -1.91    -2.0000
iter: 796 23:58:41    -7.218953  +0.54  -1.96    -2.0000
iter: 797 23:58:50    -7.181891  +0.74  -1.86    -2.0000
iter: 798 23:58:59    -7.225210  +0.49  -1.85    -2.0000
iter: 799 23:59:08    -7.348250  +0.68  -1.69    -2.0000
iter: 800 23:59:17    -7.448736  +1.14  -1.74    -2.0000
iter: 801 23:59:26    -7.270639  +0.44  -1.91    -2.0000
iter: 802 23:59:35    -7.260903  +0.36  -2.16    -2.0000
iter: 803 23:59:44    -7.252510  +0.30  -2.26    -2.0000
iter: 804 23:59:54    -7.238740  +0.43  -2.52    -2.0000
iter: 805 00:00:03    -7.259865  +0.68  -2.04    -2.0000
iter: 806 00:00:12    -7.308657  +0.23  -1.93    -2.0000
iter: 807 00:00:21    -7.347698  +0.30  -1.88    -2.0000
iter: 808 00:00:30    -7.275570  +1.05  -1.73    -2.0000
iter: 809 00:00:39    -7.255353  +1.25  -1.76    -2.0000
iter: 810 00:00:48    -7.152328  +1.46  -1.77    -2.0000
iter: 811 00:00:57    -7.233830  +1.17  -1.74    -2.0000
iter: 812 00:01:06    -7.273096  +0.82  -1.75    -2.0000
iter: 813 00:01:15    -7.346920  +0.35  -1.75    -2.0000
iter: 814 00:01:24    -7.408251  +0.15  -1.69    -2.0000
iter: 815 00:01:33    -7.444151  +0.34  -1.62    -2.0000
iter: 816 00:01:42    -7.454454  +0.63  -1.70    -2.0000
iter: 817 00:01:51    -7.460606  +0.56  -2.37    -2.0000
iter: 818 00:02:00    -7.619974  +0.66  -1.77    -2.0000
iter: 819 00:02:09    -7.752772  +1.12  -1.83    -2.0000
iter: 820 00:02:18    -7.496622  +0.38  -1.84    -2.0000
iter: 821 00:02:27    -7.523430  +0.42  -2.10    -2.0000
iter: 822 00:02:36    -7.712708  +1.02  -1.88    -2.0000
iter: 823 00:02:45    -7.507977  +0.26  -1.82    -2.0000
iter: 824 00:02:54    -7.604894  +0.35  -1.77    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 825 00:03:07    -7.319176  +1.19  -1.93    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 826 00:03:20    -7.854143  +0.52  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 827 00:03:32    -7.746173  +1.15  -1.95    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 828 00:03:45    -8.180099  +0.69  -1.73    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 829 00:03:58    -8.307430  +1.12  -1.87    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 830 00:04:10    -9.251508  +1.11  -1.76    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 831 00:04:23    -8.582670  +0.88  -1.75    -2.0000
iter: 832 00:04:32    -8.752675  +0.61  -1.88    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 833 00:04:44    -8.512100  +0.87  -1.81    -2.0000
iter: 834 00:04:54    -8.539033  +1.06  -1.73    -2.0000
iter: 835 00:05:03    -8.495282  +0.93  -1.71    -2.0000
iter: 836 00:05:12    -8.463932  +1.14  -1.65    -2.0000
iter: 837 00:05:21    -8.552113  +1.19  -1.75    -2.0000
iter: 838 00:05:30    -8.589321  +1.31  -1.77    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 839 00:05:43    -9.035382  +1.38  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 840 00:05:55    -8.467785  +1.39  -1.80    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 841 00:06:08    -9.656211  +1.26  -1.88    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 842 00:06:20    -8.545257  +1.28  -1.68    -2.0000
iter: 843 00:06:29    -8.343520  +1.30  -1.81    -2.0000
iter: 844 00:06:38    -8.597893  +1.12  -1.70    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 845 00:06:51    -8.876870  +0.86  -1.77    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 846 00:07:04    -8.556726  +1.26  -1.86    -2.0000
iter: 847 00:07:13    -9.007857  +1.45  -1.69    -2.0000
iter: 848 00:07:22    -9.126400  +1.47  -1.73    -2.0000
iter: 849 00:07:31    -8.780484  +1.39  -1.75    -2.0000
iter: 850 00:07:40    -8.445278  +1.27  -1.81    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 851 00:07:53    -8.992801  +1.11  -1.85    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 852 00:08:05    -9.672219  +0.98  -1.86    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 853 00:08:18    -8.890532  +1.00  -1.80    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 854 00:08:30    -8.804313  +1.43  -1.72    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 855 00:08:43    -9.182456  +0.99  -1.74    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 856 00:08:56    -9.410608  +1.16  -1.87    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 857 00:09:08    -9.669720  +0.88  -1.81    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 858 00:09:21    -9.037891  +1.21  -1.73    -2.0000
iter: 859 00:09:30    -8.910793  +1.28  -1.70    -2.0000
iter: 860 00:09:39    -8.540000  +1.21  -1.73    -2.0000
iter: 861 00:09:48    -8.235907  +1.09  -1.72    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 862 00:10:01    -8.765519  +1.45  -1.78    -2.0000
iter: 863 00:10:10    -9.213182  +1.52  -1.77    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 864 00:10:22    -8.242311  +1.15  -1.84    -2.0000
iter: 865 00:10:31    -8.317713  +1.30  -1.81    -2.0000
iter: 866 00:10:41    -8.108654  +1.20  -1.79    -2.0000
iter: 867 00:10:50    -8.151952  +1.18  -1.76    -2.0000
iter: 868 00:10:59    -8.218053  +1.11  -1.78    -2.0000
iter: 869 00:11:08    -8.307982  +1.07  -1.75    -2.0000
iter: 870 00:11:17    -8.261030  +0.95  -1.77    -2.0000
iter: 871 00:11:26    -8.243174  +0.86  -1.89    -2.0000
iter: 872 00:11:35    -8.332052  +1.11  -1.73    -2.0000
iter: 873 00:11:44    -8.472563  +1.09  -1.84    -2.0000
iter: 874 00:11:53    -8.433741  +1.52  -1.72    -2.0000
iter: 875 00:12:02    -8.245102  +1.64  -1.78    -2.0000
iter: 876 00:12:11    -8.452068  +1.50  -1.76    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 877 00:12:23    -8.746069  +1.57  -1.69    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 878 00:12:36    -8.291994  +1.23  -1.72    -2.0000
iter: 879 00:12:45    -8.065470  +0.81  -1.67    -2.0000
iter: 880 00:12:54    -8.035604  +0.76  -1.81    -2.0000
iter: 881 00:13:03    -7.893244  +0.67  -1.69    -2.0000
iter: 882 00:13:12    -7.825053  +0.80  -1.71    -2.0000
iter: 883 00:13:21    -7.776821  +0.97  -1.84    -2.0000
iter: 884 00:13:30    -7.801534  +0.90  -1.94    -2.0000
iter: 885 00:13:39    -7.783364  +1.08  -1.94    -2.0000
iter: 886 00:13:48    -7.745526  +1.15  -2.10    -2.0000
iter: 887 00:13:57    -7.678505  +0.71  -1.76    -2.0000
iter: 888 00:14:06    -7.670414  +0.74  -1.82    -2.0000
iter: 889 00:14:15    -7.620859  +0.71  -1.82    -2.0000
iter: 890 00:14:24    -7.658151  +0.35  -1.85    -2.0000
iter: 891 00:14:33    -7.577816  +0.37  -1.77    -2.0000
iter: 892 00:14:42    -7.553530  +0.11  -1.85    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 893 00:14:55    -8.829734  +1.28  -1.73    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 894 00:15:08    -7.601818  +0.51  -1.65    -2.0000
iter: 895 00:15:17    -7.562813  +0.40  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 896 00:15:29    -9.078975  +1.09  -1.76    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 897 00:15:42    -7.681716  +0.77  -1.72    -2.0000
iter: 898 00:15:51    -7.547189  +0.34  -1.76    -2.0000
iter: 899 00:16:00    -7.495823  +1.00  -1.71    -2.0000
iter: 900 00:16:09    -7.580155  +1.28  -1.76    -2.0000
iter: 901 00:16:18    -7.536456  +0.65  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 902 00:16:31   -11.261852  +1.51  -1.68    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 903 00:16:43    -9.246420  +0.89  -1.78    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 904 00:16:56    -7.659573  +0.13  -1.64    -2.0000
iter: 905 00:17:05    -7.581683  +0.11  -1.73    -2.0000
iter: 906 00:17:14    -7.556561  -0.25  -1.84    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 907 00:17:27    -9.135678  +0.84  -1.79    -2.0000
iter: 908 00:17:36    -9.483803  +0.71  -1.73    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 909 00:17:48    -9.576299  +1.15  -1.74    -2.0000
iter: 910 00:17:57    -9.506361  +0.92  -1.67    -2.0000
iter: 911 00:18:06    -9.531976  +0.89  -1.79    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 912 00:18:19    -9.355047  +1.20  -1.69    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 913 00:18:32   -11.699976  +1.39  -1.69    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 914 00:18:44    -9.094258  +0.92  -1.74    -2.0000
iter: 915 00:18:53    -8.781635  +0.86  -1.77    -2.0000
iter: 916 00:19:02    -8.528802  +0.78  -1.74    -2.0000
iter: 917 00:19:11    -8.485487  +0.81  -1.67    -2.0000
iter: 918 00:19:20    -8.377979  +1.04  -1.80    -2.0000
iter: 919 00:19:29    -8.592010  +0.78  -1.60    -2.0000
iter: 920 00:19:39    -8.803192  +1.06  -1.73    -2.0000
iter: 921 00:19:48    -8.635489  +1.36  -1.65    -2.0000
iter: 922 00:19:57    -8.525156  +1.51  -1.69    -2.0000
iter: 923 00:20:06    -8.623431  +1.20  -1.69    -2.0000
iter: 924 00:20:15    -8.677298  +0.87  -1.72    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 925 00:20:28   -10.654609  +1.56  -1.65    -2.0000
iter: 926 00:20:37    -9.952098  +1.66  -1.55    -2.0000
iter: 927 00:20:46    -9.449325  +1.59  -1.64    -2.0000
iter: 928 00:20:55    -9.869715  +1.64  -1.76    -2.0000
iter: 929 00:21:04    -9.610272  +1.50  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 930 00:21:17    -9.826959  +1.64  -1.71    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 931 00:21:29   -10.109742  +1.49  -1.72    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 932 00:21:42    -8.364175  +1.14  -1.75    -2.0000
iter: 933 00:21:51    -8.428663  +1.00  -1.63    -2.0000
iter: 934 00:22:00    -8.366410  +1.05  -1.69    -2.0000
iter: 935 00:22:09    -8.216278  +1.09  -1.62    -2.0000
iter: 936 00:22:18    -8.201707  +1.25  -1.70    -2.0000
iter: 937 00:22:27    -8.508489  +1.45  -1.83    -2.0000
iter: 938 00:22:36    -8.771788  +1.50  -1.86    -2.0000
iter: 939 00:22:45    -8.392287  +1.61  -1.81    -2.0000
iter: 940 00:22:54    -8.061508  +1.68  -1.85    -2.0000
iter: 941 00:23:03    -7.890673  +1.69  -1.78    -2.0000
iter: 942 00:23:12    -8.123630  +1.77  -1.80    -2.0000
iter: 943 00:23:21    -7.914519  +1.71  -1.81    -2.0000
iter: 944 00:23:30    -7.733263  +1.63  -1.88    -2.0000
iter: 945 00:23:39    -7.542167  +1.46  -1.86    -2.0000
iter: 946 00:23:48    -7.411344  +1.39  -1.86    -2.0000
iter: 947 00:23:57    -7.329541  +1.49  -1.78    -2.0000
iter: 948 00:24:06    -7.256502  +1.68  -1.82    -2.0000
iter: 949 00:24:15    -7.261423  +1.69  -2.48    -2.0000
iter: 950 00:24:24    -7.330056  +1.57  -1.90    -2.0000
iter: 951 00:24:33    -7.505660  +1.36  -1.61    -2.0000
iter: 952 00:24:42    -7.768814  +0.86  -1.59    -2.0000
iter: 953 00:24:52    -7.840431  +1.20  -1.73    -2.0000
iter: 954 00:25:01    -7.739586  +1.73  -1.55    -2.0000
iter: 955 00:25:10    -7.903113  +1.81  -1.84    -2.0000
iter: 956 00:25:19    -7.650534  +1.50  -1.66    -2.0000
iter: 957 00:25:28    -7.483235  +1.05  -1.72    -2.0000
iter: 958 00:25:37    -7.516504  +0.02  -1.58    -2.0000
iter: 959 00:25:46    -7.678293  +0.61  -1.86    -2.0000
iter: 960 00:25:55    -7.510477  +0.29  -1.78    -2.0000
iter: 961 00:26:04    -7.493838  +0.25  -1.81    -2.0000
iter: 962 00:26:13    -7.488015  +0.65  -2.23    -2.0000
iter: 963 00:26:22    -7.418699  +0.66  -1.68    -2.0000
iter: 964 00:26:31    -7.487491  +0.58  -1.68    -2.0000
iter: 965 00:26:40    -7.526458  +0.36  -1.67    -2.0000
iter: 966 00:26:49    -7.537368  -0.37  -2.11    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 967 00:27:02    -7.722517  +0.85  -1.68    -2.0000
iter: 968 00:27:11    -7.726287  +0.63  -1.76    -2.0000
iter: 969 00:27:20    -8.036035  +0.87  -1.85    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 970 00:27:32    -7.560169  -0.33  -1.99    -2.0000
iter: 971 00:27:41    -7.543702  -0.70  -2.01    -2.0000
iter: 972 00:27:50    -7.545918  -0.95  -2.40    -2.0000
iter: 973 00:27:59    -7.539351  -1.19  -2.31    -2.0000
iter: 974 00:28:08    -7.540016  -1.51  -2.95    -2.0000
iter: 975 00:28:17    -7.540284c -1.27  -2.75    -2.0000
iter: 976 00:28:26    -7.542424c -1.38  -2.48    -2.0000
iter: 977 00:28:35    -7.542245c -1.84  -2.75    -2.0000
iter: 978 00:28:44    -7.542056c -1.81  -2.60    -2.0000
iter: 979 00:28:54    -7.541686c -1.69  -2.50    -2.0000
iter: 980 00:29:03    -7.541985c -2.42  -3.19    -2.0000
iter: 981 00:29:12    -7.541994c -2.51  -2.75    -2.0000
iter: 982 00:29:21    -7.541972c -2.38  -3.35    -2.0000
iter: 983 00:29:30    -7.541849c -1.22  -2.39    -2.0000
iter: 984 00:29:39    -7.542250c -2.22  -2.73    -2.0000
iter: 985 00:29:48    -7.543056c -1.67  -2.37    -2.0000
iter: 986 00:29:57    -7.543222c -1.87  -3.76    -2.0000
iter: 987 00:30:06    -7.545852c -1.28  -2.04    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 988 00:30:19    -8.188357  +0.86  -1.86    -2.0000
iter: 989 00:30:28    -8.632094  +0.78  -1.77    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 990 00:30:40    -7.548397  -0.39  -2.19    -2.0000
iter: 991 00:30:49    -7.553334  -0.56  -2.10    -2.0000
iter: 992 00:30:58    -7.546994  -0.42  -2.11    -2.0000
iter: 993 00:31:07    -7.548128  -0.89  -2.28    -2.0000
iter: 994 00:31:16    -7.546622c -2.01  -2.59    -2.0000
iter: 995 00:31:25    -7.548462c -1.09  -2.64    -2.0000
iter: 996 00:31:34    -7.552131c -0.89  -2.28    -2.0000
iter: 997 00:31:43    -7.546843c -1.02  -2.29    -2.0000
iter: 998 00:31:53    -7.547203c -2.68  -2.64    -2.0000
iter: 999 00:32:02    -7.547246c -2.39  -3.11    -2.0000
iter:1000 00:32:11    -7.547220c -2.66  -2.88    -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


