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

User:   aes38@compute-25
Date:   Fri Oct  6 00:18:30 2023
Arch:   x86_64
Pid:    31709
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/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: 147.93 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: 196.77 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    -3.364041         -15.45c   -0.0000
iter:   2 00:19:05    -3.569703         -15.40c   -0.0000
iter:   3 00:19:14    -3.580218         -15.45c   -0.0000
iter:   4 00:19:23    -3.514497         -15.34c   -0.0000
iter:   5 00:19:32    -3.476944         -15.44c   -0.0000
iter:   6 00:19:41    -3.512926         -15.32c   -0.0000
iter:   7 00:19:51    -3.525142         -15.10c   -0.0000
iter:   8 00:20:00    -3.572357         -15.28c   -0.0000
iter:   9 00:20:09    -3.517406         -15.41c   -0.0000
iter:  10 00:20:18    -3.517334         -15.30c   -0.0000
iter:  11 00:20:27    -3.517672c        -15.40c   -0.0000
iter:  12 00:20:36    -3.517336c        -15.22c   -0.0000
iter:  13 00:20:45    -3.517181c        -15.37c   -0.0000
iter:  14 00:20:54    -3.517209c        -15.38c   -0.0000
iter:  15 00:21:03    -3.517068c        -15.35c   -0.0000
iter:  16 00:21:12    -3.517191c        -15.40c   -0.0000
iter:  17 00:21:21    -3.517205c        -15.27c   -0.0000
iter:  18 00:21:30    -3.517218c        -15.41c   -0.0000
iter:  19 00:21:39    -3.517208c        -15.46c   -0.0000
iter:  20 00:21:48    -3.517217c        -15.43c   -0.0000
iter:  21 00:21:57    -3.517197c        -15.03c   -0.0000
iter:  22 00:22:06    -3.517207c        -15.36c   -0.0000
iter:  23 00:22:15    -3.517197c        -15.43c   -0.0000
iter:  24 00:22:24    -3.517197c        -15.12c   -0.0000
iter:  25 00:22:33    -4.047504  +0.95  -1.50    -0.0000
iter:  26 00:22:42    -4.100655  +0.77  -2.36    -0.0000
iter:  27 00:22:51    -2.988611  +2.08  -1.38    -0.0000
iter:  28 00:23:00    -3.995496  +1.56  -1.41    -0.0000
iter:  29 00:23:09    -4.369543  +0.88  -1.50    -0.0000
iter:  30 00:23:18    -4.100388  +1.31  -1.86    -0.0000
iter:  31 00:23:27    -3.929446  +1.24  -1.56    -0.0000
iter:  32 00:23:37    -3.966665  +1.57  -1.57    -0.0000
iter:  33 00:23:46    -4.125874  +1.30  -1.51    -0.0000
iter:  34 00:23:55    -4.233791  +1.11  -1.84    -0.0000
iter:  35 00:24:04    -3.688979  +1.37  -1.54    -0.0000
iter:  36 00:24:13    -4.133811  +1.22  -1.53    -0.0000
iter:  37 00:24:22    -3.951137  +1.74  -1.51    -0.0000
iter:  38 00:24:31    -3.886750  +1.57  -1.53    -0.0000
iter:  39 00:24:40    -3.829424  +1.64  -1.59    -0.0000
iter:  40 00:24:49    -4.332759  +1.22  -1.87    -0.0000
iter:  41 00:24:58    -4.340396  +1.20  -3.44    -0.0000
iter:  42 00:25:07    -4.101521  +1.25  -1.95    -0.0000
iter:  43 00:25:16    -4.044906  +0.98  -1.72    -0.0000
iter:  44 00:25:25    -4.108684  +0.68  -2.24    -0.0000
iter:  45 00:25:34    -3.858983  +1.30  -1.85    -0.0000
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iter: 225 00:52:47    -2.975758  +0.82  -1.85    -0.0000
iter: 226 00:52:56    -3.098586  +0.36  -1.87    -0.0000
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iter: 230 00:53:32    -3.735687  +1.60  -2.33    -0.0000
iter: 231 00:53:41    -2.868987  +1.69  -1.96    -0.0000
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iter: 233 00:53:59    -3.062811  +1.11  -5.24c   -0.0000
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iter: 239 00:54:54    -2.438315  +1.64  -1.77    -0.0000
iter: 240 00:55:03    -2.825743  +1.48  -1.86    -0.0000
iter: 241 00:55:12    -3.204101  +1.12  -1.87    -0.0000
iter: 242 00:55:21    -2.703921  +1.74  -1.77    -0.0000
iter: 243 00:55:30    -2.883442  +1.73  -1.91    -0.0000
iter: 244 00:55:39    -3.064753  +1.51  -1.75    -0.0000
iter: 245 00:55:48    -3.333280  +0.81  -1.65    -0.0000
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iter: 247 00:56:07    -3.119417  +0.83  -1.80    -0.0000
iter: 248 00:56:16    -2.962793  +1.37  -1.89    -0.0000
iter: 249 00:56:25    -3.232099  +0.36  -2.19    -0.0000
iter: 250 00:56:34    -3.222387  +0.50  -3.19    -0.0000
iter: 251 00:56:43    -3.107877  +0.93  -2.11    -0.0000
iter: 252 00:56:52    -3.086449  +1.07  -1.95    -0.0000
iter: 253 00:57:01    -3.136827  +0.86  -2.74    -0.0000
iter: 254 00:57:10    -2.540305  +1.75  -1.69    -0.0000
iter: 255 00:57:19    -3.077967  +1.13  -1.77    -0.0000
iter: 256 00:57:28    -3.231521  +0.39  -1.83    -0.0000
iter: 257 00:57:37    -3.232791  +0.61  -2.70    -0.0000
iter: 258 00:57:46    -3.236472c +0.57  -3.41    -0.0000
iter: 259 00:57:55    -3.226161  +0.65  -2.28    -0.0000
iter: 260 00:58:04    -3.224124  +0.66  -3.83    -0.0000
iter: 261 00:58:14    -3.233696  +0.62  -2.23    -0.0000
iter: 262 00:58:23    -3.235867  +0.61  -3.13    -0.0000
iter: 263 00:58:32    -3.233276c +0.62  -2.98    -0.0000
iter: 264 00:58:41    -3.234257c +0.59  -2.62    -0.0000
iter: 265 00:58:50    -3.229559c +0.65  -3.02    -0.0000
iter: 266 00:58:59    -3.235039c +0.60  -2.41    -0.0000
iter: 267 00:59:08    -3.196515  +1.22  -1.94    -0.0000
iter: 268 00:59:17    -3.298707  +0.53  -2.22    -0.0000
iter: 269 00:59:26    -3.222868  +0.84  -2.53    -0.0000
iter: 270 00:59:35    -3.188384  +0.66  -2.19    -0.0000
iter: 271 00:59:44    -3.229083  +0.29  -2.45    -0.0000
iter: 272 00:59:53    -2.573656  +1.66  -1.60    -0.0000
iter: 273 01:00:03    -3.180889  +0.90  -1.62    -0.0000
iter: 274 01:00:12    -3.273777  +1.05  -1.73    -0.0000
iter: 275 01:00:21    -3.123204  +0.94  -1.86    -0.0000
iter: 276 01:00:30    -3.197977  +0.78  -1.98    -0.0000
iter: 277 01:00:39    -3.087191  +1.11  -2.34    -0.0000
iter: 278 01:00:48    -3.268798  +0.97  -1.71    -0.0000
iter: 279 01:00:57    -3.381172  +0.95  -1.85    -0.0000
iter: 280 01:01:06    -3.146109  +1.23  -1.80    -0.0000
iter: 281 01:01:15    -3.105385  +1.00  -1.77    -0.0000
iter: 282 01:01:24    -3.120188  +0.87  -1.84    -0.0000
iter: 283 01:01:33    -3.033129  +1.04  -2.58    -0.0000
iter: 284 01:01:42    -2.819868  +1.39  -1.68    -0.0000
iter: 285 01:01:51    -2.721218  +1.52  -1.63    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 286 01:02:04     7.014612  +3.04  -1.51    -0.0000
iter: 287 01:02:13     4.022893  +2.88  -1.46    -0.0000
iter: 288 01:02:22     1.623403  +2.66  -1.49    -0.0000
iter: 289 01:02:31     0.599078  +2.57  -1.60    -0.0000
iter: 290 01:02:40    -0.411885  +2.44  -1.63    -0.0000
iter: 291 01:02:49    -1.120927  +2.34  -1.79    -0.0000
iter: 292 01:02:58    -1.589615  +2.24  -1.52    -0.0000
iter: 293 01:03:07    -1.835980  +2.18  -1.93    -0.0000
iter: 294 01:03:16    -1.726489  +2.21  -1.94    -0.0000
iter: 295 01:03:26    -1.464160  +2.24  -1.76    -0.0000
iter: 296 01:03:35    -1.258384  +2.28  -1.82    -0.0000
iter: 297 01:03:44    -1.974486  +2.21  -1.73    -0.0000
iter: 298 01:03:53    -2.553033  +2.09  -1.50    -0.0000
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iter: 557 01:43:00    -4.601437  +1.82  -1.75    -0.0000
iter: 558 01:43:09    -4.769704  +1.52  -1.73    -0.0000
iter: 559 01:43:18    -4.775783  +1.64  -1.74    -0.0000
iter: 560 01:43:28    -5.084757  +1.00  -1.89    -0.0000
iter: 561 01:43:37    -5.133110  +0.47  -1.83    -0.0000
iter: 562 01:43:46    -5.099244  +0.59  -1.94    -0.0000
iter: 563 01:43:55    -5.098343  +0.61  -3.60    -0.0000
iter: 564 01:44:04    -4.931953  +1.13  -1.80    -0.0000
iter: 565 01:44:13    -4.987784  +1.03  -1.81    -0.0000
iter: 566 01:44:22    -5.008408  +0.21  -1.67    -0.0000
iter: 567 01:44:31    -5.019927  +0.75  -1.70    -0.0000
iter: 568 01:44:40    -5.020439  +0.74  -3.40    -0.0000
iter: 569 01:44:49    -4.970101  +1.25  -1.65    -0.0000
iter: 570 01:44:58    -5.016827  +0.75  -1.64    -0.0000
iter: 571 01:45:07    -4.780541  +1.56  -1.77    -0.0000
iter: 572 01:45:17    -4.909093  +1.33  -1.73    -0.0000
iter: 573 01:45:26    -4.684355  +1.51  -1.84    -0.0000
iter: 574 01:45:35    -5.137892  +1.47  -1.76    -0.0000
iter: 575 01:45:44    -4.944227  +1.82  -1.89    -0.0000
iter: 576 01:45:53    -5.016379  +1.51  -1.65    -0.0000
iter: 577 01:46:02    -5.011401  +1.06  -1.84    -0.0000
iter: 578 01:46:11    -4.926756  +1.23  -1.88    -0.0000
iter: 579 01:46:20    -4.823898  +1.42  -1.95    -0.0000
iter: 580 01:46:29    -4.813545  +1.53  -1.76    -0.0000
iter: 581 01:46:38    -4.766951  +1.76  -1.71    -0.0000
iter: 582 01:46:47    -4.957863  +1.33  -1.69    -0.0000
iter: 583 01:46:56    -5.046415  +1.17  -1.69    -0.0000
iter: 584 01:47:05    -5.158067  +1.28  -1.70    -0.0000
iter: 585 01:47:14    -5.205508  +1.46  -1.68    -0.0000
iter: 586 01:47:23    -5.083156  +1.52  -1.72    -0.0000
iter: 587 01:47:32    -5.062864  +1.12  -1.66    -0.0000
iter: 588 01:47:42    -5.085592  +1.11  -2.01    -0.0000
iter: 589 01:47:51    -5.022721  +0.63  -1.59    -0.0000
iter: 590 01:48:00    -4.994288  +1.14  -1.83    -0.0000
iter: 591 01:48:09    -5.040799  +1.33  -1.72    -0.0000
iter: 592 01:48:18    -5.164265  +1.55  -1.74    -0.0000
iter: 593 01:48:27    -4.919270  +1.95  -1.60    -0.0000
iter: 594 01:48:36    -4.877287  +1.86  -1.63    -0.0000
iter: 595 01:48:45    -4.870905  +1.48  -1.68    -0.0000
iter: 596 01:48:54    -4.911229  +1.08  -1.90    -0.0000
iter: 597 01:49:03    -4.978435  +1.04  -1.91    -0.0000
iter: 598 01:49:12    -4.781494  +1.44  -1.85    -0.0000
iter: 599 01:49:21    -4.877360  +1.73  -1.81    -0.0000
iter: 600 01:49:30    -4.841747  +1.67  -1.80    -0.0000
iter: 601 01:49:39    -4.826036  +1.71  -1.78    -0.0000
iter: 602 01:49:49    -4.566279  +1.98  -1.65    -0.0000
iter: 603 01:49:58    -4.868551  +1.65  -1.68    -0.0000
iter: 604 01:50:07    -5.032485  +1.26  -1.79    -0.0000
iter: 605 01:50:16    -5.123138  +1.29  -1.69    -0.0000
iter: 606 01:50:25    -5.296253  +1.30  -1.85    -0.0000
iter: 607 01:50:34    -5.093713  +1.43  -1.88    -0.0000
iter: 608 01:50:43    -4.985899  +1.36  -1.83    -0.0000
iter: 609 01:50:52    -4.713255  +1.40  -2.12    -0.0000
iter: 610 01:51:01    -4.742312  +1.53  -2.00    -0.0000
iter: 611 01:51:10    -3.931240  +2.00  -1.86    -0.0000
iter: 612 01:51:19    -4.543581  +1.72  -1.80    -0.0000
iter: 613 01:51:28    -4.909807  +1.65  -1.81    -0.0000
iter: 614 01:51:37    -5.168533  +1.73  -1.63    -0.0000
iter: 615 01:51:46    -5.086403  +1.47  -1.72    -0.0000
iter: 616 01:51:55    -5.031234  +1.16  -1.84    -0.0000
iter: 617 01:52:04    -5.012986  +0.87  -2.05    -0.0000
iter: 618 01:52:13    -5.092782  +1.08  -2.02    -0.0000
iter: 619 01:52:23    -5.045900  +1.01  -1.79    -0.0000
iter: 620 01:52:32    -4.834285  +1.48  -1.98    -0.0000
iter: 621 01:52:41    -5.086215  +0.79  -1.75    -0.0000
iter: 622 01:52:50    -5.133835  +0.97  -1.84    -0.0000
iter: 623 01:52:59    -5.147518  +1.42  -1.78    -0.0000
iter: 624 01:53:08    -5.206026  +1.37  -2.13    -0.0000
iter: 625 01:53:17    -5.043189  +1.55  -1.83    -0.0000
iter: 626 01:53:26    -4.996697  +1.46  -1.82    -0.0000
iter: 627 01:53:35    -5.004088  +0.96  -1.78    -0.0000
iter: 628 01:53:44    -5.007292  +0.79  -1.84    -0.0000
iter: 629 01:53:53    -4.930729  +1.48  -1.69    -0.0000
iter: 630 01:54:02    -4.949760  +1.62  -1.76    -0.0000
iter: 631 01:54:11    -5.091517  +1.68  -1.64    -0.0000
iter: 632 01:54:20    -4.694871  +2.10  -1.64    -0.0000
iter: 633 01:54:29    -5.013229  +1.89  -1.70    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 634 01:54:42    -5.136875  +1.81  -1.67    -0.0000
iter: 635 01:54:51    -5.725226  +1.49  -1.74    -0.0000
iter: 636 01:55:00    -6.310223  +1.25  -1.77    -0.0000
iter: 637 01:55:09    -6.315519  +1.08  -1.81    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 638 01:55:22    -6.217194  +1.12  -1.83    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 639 01:55:35    -6.863917  +1.40  -1.99    -0.0000
iter: 640 01:55:44    -7.190261  +1.21  -1.89    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 641 01:55:56    -7.208587  +1.23  -1.60    -0.0000
iter: 642 01:56:05    -7.515093  +1.30  -1.70    -0.0000
iter: 643 01:56:14    -7.661706  +1.29  -1.73    -0.0000
iter: 644 01:56:23    -7.564256  +1.52  -1.67    -0.0000
iter: 645 01:56:32    -7.512476  +1.43  -1.88    -0.0000
iter: 646 01:56:41    -7.205657  +1.26  -1.80    -0.0000
iter: 647 01:56:51    -7.163582  +1.15  -1.90    -0.0000
iter: 648 01:57:00    -7.054651  +1.21  -1.81    -0.0000
iter: 649 01:57:09    -6.991938  +1.23  -1.95    -0.0000
iter: 650 01:57:18    -6.772308  +1.74  -1.90    -0.0000
iter: 651 01:57:27    -7.036232  +1.43  -1.93    -0.0000
iter: 652 01:57:36    -6.841347  +1.42  -1.91    -0.0000
iter: 653 01:57:45    -7.136491  +1.45  -1.85    -0.0000
iter: 654 01:57:54    -7.454445  +1.47  -1.83    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 655 01:58:06    -7.000595  +1.20  -1.83    -0.0000
iter: 656 01:58:16    -7.110483  +1.24  -1.82    -0.0000
iter: 657 01:58:25    -7.005142  +1.26  -1.67    -0.0000
iter: 658 01:58:34    -6.877340  +1.14  -1.78    -0.0000
iter: 659 01:58:43    -6.723317  +1.11  -1.82    -0.0000
iter: 660 01:58:52    -6.506894  +1.36  -1.77    -0.0000
iter: 661 01:59:01    -6.393058  +1.50  -1.84    -0.0000
iter: 662 01:59:10    -6.605932  +1.55  -1.78    -0.0000
iter: 663 01:59:19    -6.818796  +1.67  -1.79    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 664 01:59:32    -6.459622  +1.69  -1.91    -0.0000
iter: 665 01:59:41    -6.752315  +1.50  -1.67    -0.0000
iter: 666 01:59:50    -6.927793  +1.39  -1.66    -0.0000
iter: 667 01:59:59    -6.917181  +1.37  -1.75    -0.0000
iter: 668 02:00:08    -6.864362  +1.31  -1.78    -0.0000
iter: 669 02:00:18    -6.844925  +1.41  -1.77    -0.0000
iter: 670 02:00:27    -6.921518  +1.45  -1.89    -0.0000
iter: 671 02:00:36    -6.928482  +1.56  -1.91    -0.0000
iter: 672 02:00:45    -6.760125  +1.47  -1.75    -0.0000
iter: 673 02:00:54    -6.667686  +1.40  -1.83    -0.0000
iter: 674 02:01:03    -6.761734  +1.49  -1.83    -0.0000
iter: 675 02:01:12    -6.875043  +1.60  -1.79    -0.0000
iter: 676 02:01:21    -6.925543  +1.75  -1.80    -0.0000
iter: 677 02:01:30    -6.718485  +1.73  -1.81    -0.0000
iter: 678 02:01:39    -6.862447  +1.79  -1.77    -0.0000
iter: 679 02:01:48    -6.970995  +1.86  -1.76    -0.0000
iter: 680 02:01:57    -6.959126  +1.87  -1.88    -0.0000
iter: 681 02:02:06    -6.930633  +1.88  -1.87    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 682 02:02:19    -8.356923  +1.60  -1.62    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 683 02:02:31    -7.616401  +1.37  -1.75    -0.0000
iter: 684 02:02:40    -7.604528  +1.23  -1.67    -0.0000
iter: 685 02:02:49    -7.508398  +1.11  -1.81    -0.0000
iter: 686 02:02:58    -7.285104  +1.03  -1.84    -0.0000
iter: 687 02:03:07    -7.130204  +0.91  -1.76    -0.0000
iter: 688 02:03:16    -6.976484  +1.01  -1.78    -0.0000
iter: 689 02:03:26    -7.118501  +1.10  -1.71    -0.0000
iter: 690 02:03:35    -7.284197  +1.52  -1.74    -0.0000
iter: 691 02:03:44    -7.102028  +1.23  -1.79    -0.0000
iter: 692 02:03:53    -7.023095  +0.87  -1.88    -0.0000
iter: 693 02:04:02    -6.932574  +0.73  -1.87    -0.0000
iter: 694 02:04:11    -6.898622  +0.82  -1.82    -0.0000
iter: 695 02:04:20    -6.910895  +0.91  -2.24    -0.0000
iter: 696 02:04:29    -6.964452  +1.10  -1.70    -0.0000
iter: 697 02:04:38    -6.987547  +1.43  -1.77    -0.0000
iter: 698 02:04:47    -7.022763  +1.51  -1.72    -0.0000
iter: 699 02:04:56    -7.066879  +1.44  -1.86    -0.0000
iter: 700 02:05:05    -6.964173  +1.54  -1.82    -0.0000
iter: 701 02:05:14    -6.876418  +1.62  -1.92    -0.0000
iter: 702 02:05:23    -7.154607  +1.56  -1.77    -0.0000
iter: 703 02:05:32    -7.252599  +1.46  -1.74    -0.0000
iter: 704 02:05:42    -7.224651  +1.29  -1.72    -0.0000
iter: 705 02:05:51    -7.172628  +1.21  -1.76    -0.0000
iter: 706 02:06:00    -7.129917  +1.14  -1.76    -0.0000
iter: 707 02:06:09    -7.014316  +1.18  -2.01    -0.0000
iter: 708 02:06:18    -6.953558  +0.76  -1.70    -0.0000
iter: 709 02:06:27    -6.873394  +0.98  -1.69    -0.0000
iter: 710 02:06:36    -6.819995  +0.47  -1.75    -0.0000
iter: 711 02:06:45    -6.805168  +0.56  -1.74    -0.0000
iter: 712 02:06:54    -6.766726  +1.10  -1.64    -0.0000
iter: 713 02:07:03    -6.826926  +0.41  -1.63    -0.0000
iter: 714 02:07:12    -6.701857  +0.86  -1.84    -0.0000
iter: 715 02:07:21    -6.747430  +0.36  -1.89    -0.0000
iter: 716 02:07:30    -6.657627  +1.38  -1.62    -0.0000
iter: 717 02:07:39    -6.771282  +0.46  -1.63    -0.0000
iter: 718 02:07:48    -6.873809  +1.08  -1.69    -0.0000
iter: 719 02:07:57    -6.739095  +1.50  -1.73    -0.0000
iter: 720 02:08:06    -6.857454  +1.26  -1.78    -0.0000
iter: 721 02:08:15    -7.098668  +1.13  -1.78    -0.0000
iter: 722 02:08:24    -7.046208  +0.88  -1.74    -0.0000
iter: 723 02:08:33    -6.891113  +1.32  -1.58    -0.0000
iter: 724 02:08:43    -7.056109  +1.05  -1.71    -0.0000
iter: 725 02:08:52    -6.931264  +0.25  -1.71    -0.0000
iter: 726 02:09:01    -6.903313  +0.82  -1.91    -0.0000
iter: 727 02:09:10    -6.920164  -0.05  -1.73    -0.0000
iter: 728 02:09:19    -6.919905  +0.79  -1.74    -0.0000
iter: 729 02:09:28    -6.915212c +0.33  -1.96    -0.0000
iter: 730 02:09:37    -6.963789  +0.19  -1.84    -0.0000
iter: 731 02:09:46    -6.912194  +0.70  -1.85    -0.0000
iter: 732 02:09:55    -6.937842  +0.63  -2.56    -0.0000
iter: 733 02:10:04    -6.937770  +0.30  -1.80    -0.0000
iter: 734 02:10:13    -6.875351  +0.29  -1.83    -0.0000
iter: 735 02:10:22    -6.864900  +0.31  -2.27    -0.0000
iter: 736 02:10:31    -6.933138  +0.77  -1.88    -0.0000
iter: 737 02:10:40    -6.803114  +1.04  -2.13    -0.0000
iter: 738 02:10:49    -6.828850  +0.17  -1.85    -0.0000
iter: 739 02:10:58    -6.742858  +0.75  -2.07    -0.0000
iter: 740 02:11:08    -6.918200  +1.13  -1.72    -0.0000
iter: 741 02:11:17    -6.874227  +1.16  -2.68    -0.0000
iter: 742 02:11:26    -6.849307  +0.48  -1.84    -0.0000
iter: 743 02:11:35    -6.865252  +0.11  -1.92    -0.0000
iter: 744 02:11:44    -6.837502  +0.20  -1.97    -0.0000
iter: 745 02:11:53    -6.809539  +0.71  -2.05    -0.0000
iter: 746 02:12:02    -6.982374  +0.95  -1.80    -0.0000
iter: 747 02:12:11    -6.917175  +1.06  -1.77    -0.0000
iter: 748 02:12:20    -6.934026  +0.71  -1.71    -0.0000
iter: 749 02:12:29    -6.875725  +0.59  -1.84    -0.0000
iter: 750 02:12:38    -6.872040  +0.65  -2.98    -0.0000
iter: 751 02:12:47    -6.860324  +0.95  -1.85    -0.0000
iter: 752 02:12:56    -6.935865  +0.59  -1.83    -0.0000
iter: 753 02:13:05    -6.944637  +0.35  -1.83    -0.0000
iter: 754 02:13:14    -6.932453  -0.17  -2.22    -0.0000
iter: 755 02:13:23    -6.935770  -0.40  -3.09    -0.0000
iter: 756 02:13:32    -6.869198  +0.82  -1.87    -0.0000
iter: 757 02:13:41    -6.932807  +0.17  -1.84    -0.0000
iter: 758 02:13:50    -6.879735  +0.64  -1.91    -0.0000
iter: 759 02:14:00    -6.969257  +0.54  -1.79    -0.0000
iter: 760 02:14:09    -7.123421  +1.03  -1.93    -0.0000
iter: 761 02:14:18    -6.925414  +0.68  -1.90    -0.0000
iter: 762 02:14:27    -6.972248  +0.53  -2.29    -0.0000
iter: 763 02:14:36    -6.923635  -0.09  -2.24    -0.0000
iter: 764 02:14:45    -6.918494  +0.04  -2.71    -0.0000
iter: 765 02:14:54    -6.923677c -0.34  -2.39    -0.0000
iter: 766 02:15:03    -6.990065  +0.66  -1.73    -0.0000
iter: 767 02:15:12    -6.983497  +0.81  -1.69    -0.0000
iter: 768 02:15:21    -6.965180  +0.50  -1.69    -0.0000
iter: 769 02:15:30    -6.924670  +0.30  -2.26    -0.0000
iter: 770 02:15:40    -6.933573  -0.69  -2.28    -0.0000
iter: 771 02:15:49    -6.973856  +0.57  -1.78    -0.0000
iter: 772 02:15:58    -7.015377  +1.13  -1.76    -0.0000
iter: 773 02:16:07    -7.031239  +1.44  -1.77    -0.0000
iter: 774 02:16:16    -7.024697  +1.32  -2.28    -0.0000
iter: 775 02:16:25    -7.023393  +1.21  -2.37    -0.0000
iter: 776 02:16:34    -7.020354c +0.92  -2.04    -0.0000
iter: 777 02:16:43    -7.017433c +0.93  -2.92    -0.0000
iter: 778 02:16:52    -7.250553  +1.04  -1.84    -0.0000
iter: 779 02:17:01    -7.132246  +1.15  -1.72    -0.0000
iter: 780 02:17:10    -7.086457  +0.82  -1.76    -0.0000
iter: 781 02:17:19    -7.028271  +0.81  -1.83    -0.0000
iter: 782 02:17:28    -7.048539  +0.34  -2.05    -0.0000
iter: 783 02:17:37    -7.116924  +0.99  -1.89    -0.0000
iter: 784 02:17:46    -7.085156  +0.86  -1.87    -0.0000
iter: 785 02:17:55    -7.110965  +0.42  -1.86    -0.0000
iter: 786 02:18:04    -7.102639  +0.79  -1.65    -0.0000
iter: 787 02:18:14    -7.098876  +0.42  -1.64    -0.0000
iter: 788 02:18:23    -7.031717  +0.86  -1.87    -0.0000
iter: 789 02:18:32    -7.092436  +0.88  -2.19    -0.0000
iter: 790 02:18:41    -6.984296  +0.91  -1.69    -0.0000
iter: 791 02:18:50    -6.913452  +1.11  -1.70    -0.0000
iter: 792 02:18:59    -6.996514  +0.97  -1.70    -0.0000
iter: 793 02:19:08    -7.079102  +0.88  -1.69    -0.0000
iter: 794 02:19:17    -7.152051  +0.83  -1.71    -0.0000
iter: 795 02:19:26    -7.179340  +0.39  -1.74    -0.0000
iter: 796 02:19:35    -7.192690  -0.15  -2.04    -0.0000
iter: 797 02:19:44    -7.263902  +0.22  -1.99    -0.0000
iter: 798 02:19:53    -7.216443  -0.08  -1.95    -0.0000
iter: 799 02:20:02    -7.247754  +0.22  -1.70    -0.0000
iter: 800 02:20:11    -7.200243  +0.50  -1.72    -0.0000
iter: 801 02:20:20    -7.151410  +0.96  -1.97    -0.0000
iter: 802 02:20:29    -7.325162  +1.35  -1.87    -0.0000
iter: 803 02:20:39    -7.307022  +1.00  -1.84    -0.0000
iter: 804 02:20:48    -7.299954  +0.44  -1.78    -0.0000
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iter: 982 02:47:40    -7.464928  +0.33  -1.79    -0.0000
iter: 983 02:47:49    -7.479331  -1.18  -1.99    -0.0000
iter: 984 02:47:58    -7.479454  -1.17  -3.73    -0.0000
iter: 985 02:48:07    -7.473415  -0.14  -1.84    -0.0000
iter: 986 02:48:16    -7.481266  -1.34  -1.97    -0.0000
iter: 987 02:48:25    -7.481175  -1.19  -2.73    -0.0000
iter: 988 02:48:34    -7.481724c -1.27  -3.23    -0.0000
iter: 989 02:48:43    -7.481442c -1.56  -2.77    -0.0000
iter: 990 02:48:52    -7.481477c -1.65  -2.80    -0.0000
iter: 991 02:49:01    -7.481199c -1.76  -3.07    -0.0000
iter: 992 02:49:10    -7.481305c -1.63  -3.44    -0.0000
iter: 993 02:49:19    -7.481079c -1.79  -2.91    -0.0000
iter: 994 02:49:28    -7.481083c -1.78  -4.56c   -0.0000
iter: 995 02:49:37    -7.481114c -2.13  -3.14    -0.0000
iter: 996 02:49:47    -7.481068c -2.67  -3.52    -0.0000
iter: 997 02:49:56    -7.481007c -2.29  -3.38    -0.0000
iter: 998 02:50:05    -7.481014c -2.29  -4.80c   -0.0000
iter: 999 02:50:14    -7.489372  -0.66  -2.11    -0.0000
iter:1000 02:50:23    -7.481168  -2.46  -2.07    -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


