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

User:   aes38@compute-18
Date:   Fri Oct  6 21:57:45 2023
Arch:   x86_64
Pid:    47556
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/sic/seventhext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.3)
scipy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.0)
libxc:  5.1.6
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ethylene/complex/lcao/seventhext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {checkgraderror: False,
                constraints: [[], []],
                excited_state: True,
                functional: ks,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localizationseed: None,
                localizationtype: None,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: False,
                need_localization: False,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-sr1p', 'memory': 20, 'method': 'LSR1'},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: lcao}
  nbands: nao
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: LCAO
  Diagonalizer: Serial LAPACK
  Atomic Correction: dense with blas
  Data-type: complex
 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: Limited-memory SR1P algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 132*144*148 grid
  Fine grid: 264*288*296 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*296 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 139.00 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 28.25 MiB
    Density: 15.11 MiB
      Arrays: 15.00 MiB
      Localized functions: 0.10 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.16 MiB
      Arrays: 11.15 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 1.98 MiB
      C [qnM]: 0.10 MiB
      S, T [2 x qmm]: 0.20 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 1.69 MiB

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

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 80
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {checkgraderror: False,
                constraints: None,
                excited_state: True,
                functional: PZ-SIC,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localizationseed: None,
                localizationtype: PM_PZ,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: False,
                need_localization: True,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-sr1p', 'memory': 20, 'method': 'LSR1'},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: Limited-memory SR1P algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: PZ-SIC
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 189.17 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 28.25 MiB
    Density: 15.11 MiB
      Arrays: 15.00 MiB
      Localized functions: 0.10 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.16 MiB
      Arrays: 11.15 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 1.98 MiB
      C [qnM]: 0.10 MiB
      S, T [2 x qmm]: 0.20 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 1.69 MiB

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

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 80
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

              .------------------------------------------------.  
             /|                                                |  
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  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
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 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
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 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 21:58:12   -19.049710         -15.60c   -2.0000
iter:   2 21:58:25   -19.059098         -15.57c   -2.0000
iter:   3 21:58:39   -19.059182         -15.67c   -2.0000
iter:   4 21:58:52   -19.059186c        -15.65c   -2.0000
iter:   5 21:59:05   -19.059194c        -15.62c   -2.0000
iter:   6 21:59:19   -18.614327  +1.51  -1.64    -2.0000
iter:   7 21:59:32   -18.835177  +1.36  -2.18    -2.0000
iter:   8 21:59:46   -18.243975  +1.93  -1.81    -2.0000
iter:   9 21:59:59   -17.864328  +2.10  -2.05    -2.0000
iter:  10 22:00:12   -19.066297  +1.13  -1.87    -2.0000
iter:  11 22:00:26   -18.892303  +1.30  -2.23    -2.0000
iter:  12 22:00:39   -19.230123  +0.25  -2.29    -2.0000
iter:  13 22:00:53   -19.147674  +0.97  -2.18    -2.0000
iter:  14 22:01:06   -19.178458  +0.62  -2.22    -2.0000
iter:  15 22:01:20   -19.241194  +0.05  -2.29    -2.0000
iter:  16 22:01:33   -18.499995  +1.33  -1.95    -2.0000
iter:  17 22:01:47   -19.258411  -0.61  -2.00    -2.0000
iter:  18 22:02:00   -19.259577  -0.65  -3.46    -2.0000
iter:  19 22:02:13   -19.258455c -0.51  -3.87    -2.0000
iter:  20 22:02:27   -18.494383  +1.67  -2.06    -2.0000
iter:  21 22:02:40   -18.792204  +1.54  -2.13    -2.0000
iter:  22 22:02:54   -18.817488  +1.38  -2.49    -2.0000
iter:  23 22:03:07   -19.112928  +0.69  -2.46    -2.0000
iter:  24 22:03:21   -19.231343  +0.22  -2.75    -2.0000
iter:  25 22:03:34   -19.181105  +0.75  -2.51    -2.0000
iter:  26 22:03:47   -19.258390  -0.39  -2.54    -2.0000
iter:  27 22:04:01   -19.261184  -0.42  -3.30    -2.0000
iter:  28 22:04:14   -19.261553c -0.64  -3.65    -2.0000
iter:  29 22:04:28   -19.261991c -0.62  -4.21c   -2.0000
iter:  30 22:04:41   -19.243996  -0.13  -2.58    -2.0000
iter:  31 22:04:55   -19.224322  +0.37  -2.42    -2.0000
iter:  32 22:05:08   -18.542039  +1.29  -1.76    -2.0000
iter:  33 22:05:22   -19.267763  -1.02  -1.81    -2.0000
iter:  34 22:05:35   -19.268506  -1.09  -3.67    -2.0000
iter:  35 22:05:49   -19.268075c -0.94  -4.11c   -2.0000
iter:  36 22:06:02   -19.266868c -0.94  -3.22    -2.0000
iter:  37 22:06:15   -19.235606  +0.25  -2.58    -2.0000
iter:  38 22:06:29   -19.263657  -0.39  -2.56    -2.0000
iter:  39 22:06:42   -18.509296  +1.73  -2.13    -2.0000
iter:  40 22:06:56   -18.816316  +1.60  -2.36    -2.0000
iter:  41 22:07:09   -18.650759  +1.49  -2.28    -2.0000
iter:  42 22:07:23   -17.957890  +1.88  -2.06    -2.0000
iter:  43 22:07:36   -19.141470  +0.72  -1.94    -2.0000
iter:  44 22:07:49   -19.133583  +0.80  -2.56    -2.0000
iter:  45 22:08:03   -19.218357  +0.33  -2.84    -2.0000
iter:  46 22:08:16   -19.261118  -0.32  -2.75    -2.0000
iter:  47 22:08:30   -19.174316  +0.74  -2.56    -2.0000
iter:  48 22:08:43   -19.246891  -0.13  -2.76    -2.0000
iter:  49 22:08:57   -19.264106  -0.43  -2.99    -2.0000
iter:  50 22:09:10   -19.249559  +0.04  -2.66    -2.0000
iter:  51 22:09:23   -19.265815  -0.57  -2.48    -2.0000
iter:  52 22:09:37   -19.209568  +0.54  -2.53    -2.0000
iter:  53 22:09:50   -19.270079  -1.13  -2.56    -2.0000
iter:  54 22:10:04   -19.270858  -1.33  -3.29    -2.0000
iter:  55 22:10:17   -19.270922c -1.31  -4.08c   -2.0000
iter:  56 22:10:31   -19.270890c -1.27  -4.62c   -2.0000
iter:  57 22:10:44   -19.268205c -0.80  -3.08    -2.0000
iter:  58 22:10:58   -18.508440  +1.66  -2.06    -2.0000
iter:  59 22:11:11   -18.985943  +1.20  -2.03    -2.0000
iter:  60 22:11:25   -18.316278  +1.66  -2.12    -2.0000
iter:  61 22:11:38   -17.576716  +2.10  -2.08    -2.0000
iter:  62 22:11:51   -18.899912  +1.27  -1.95    -2.0000
iter:  63 22:12:05   -19.217045  +0.64  -2.35    -2.0000
iter:  64 22:12:18   -19.221930  +0.40  -2.46    -2.0000
iter:  65 22:12:32   -19.265067  -0.57  -2.50    -2.0000
iter:  66 22:12:45   -19.260125  -0.56  -3.04    -2.0000
iter:  67 22:12:59   -19.258721  -0.08  -3.12    -2.0000
iter:  68 22:13:12   -19.268421  -0.77  -2.91    -2.0000
iter:  69 22:13:25   -19.270091  -0.87  -2.97    -2.0000
iter:  70 22:13:39   -19.250209  +0.17  -2.89    -2.0000
iter:  71 22:13:52   -19.271301  -1.07  -2.97    -2.0000
iter:  72 22:14:06   -19.266722  -0.32  -3.02    -2.0000
iter:  73 22:14:19   -19.271954c -1.18  -3.12    -2.0000
iter:  74 22:14:33   -19.271762c -1.06  -3.83    -2.0000
iter:  75 22:14:46   -19.271761c -1.20  -3.54    -2.0000
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iter: 587 00:09:29   -19.106597  +0.92  -1.82    -2.0000
iter: 588 00:09:43   -19.043371  +1.33  -1.87    -2.0000
iter: 589 00:09:56   -19.246191  +1.48  -1.77    -2.0000
iter: 590 00:10:09   -18.476669  +1.91  -2.03    -2.0000
iter: 591 00:10:23   -17.983364  +2.12  -1.94    -2.0000
iter: 592 00:10:36   -16.855348  +2.35  -1.91    -2.0000
iter: 593 00:10:50   -16.036703  +2.45  -2.00    -2.0000
iter: 594 00:11:03   -16.689396  +2.34  -1.91    -2.0000
iter: 595 00:11:17   -16.874023  +2.37  -2.02    -2.0000
iter: 596 00:11:30   -17.891174  +2.12  -1.84    -2.0000
iter: 597 00:11:44   -18.382869  +2.09  -1.80    -2.0000
iter: 598 00:11:57   -17.606628  +2.32  -1.99    -2.0000
iter: 599 00:12:10   -18.934216  +1.92  -1.90    -2.0000
iter: 600 00:12:24   -19.283049  +1.83  -1.88    -2.0000
iter: 601 00:12:37   -19.075515  +1.69  -1.81    -2.0000
iter: 602 00:12:51   -19.273477  +1.77  -1.95    -2.0000
iter: 603 00:13:04   -19.146646  +1.67  -2.07    -2.0000
iter: 604 00:13:17   -19.688069  +1.55  -2.11    -2.0000
iter: 605 00:13:31   -19.461377  +1.58  -2.06    -2.0000
iter: 606 00:13:44   -19.829366  +1.48  -1.95    -2.0000
iter: 607 00:13:58   -19.860934  +1.31  -2.27    -2.0000
iter: 608 00:14:11   -19.970897  +1.24  -2.43    -2.0000
iter: 609 00:14:25   -19.161929  +1.83  -2.07    -2.0000
iter: 610 00:14:38   -18.948057  +1.95  -2.02    -2.0000
iter: 611 00:14:52   -18.319483  +2.19  -2.06    -2.0000
iter: 612 00:15:05   -18.016217  +2.29  -2.04    -2.0000
iter: 613 00:15:19   -18.896964  +1.99  -1.86    -2.0000
iter: 614 00:15:32   -18.991285  +2.14  -2.09    -2.0000
iter: 615 00:15:45   -19.673529  +1.72  -2.03    -2.0000
iter: 616 00:15:59   -19.757703  +1.73  -2.31    -2.0000
iter: 617 00:16:12   -19.168446  +1.89  -2.03    -2.0000
iter: 618 00:16:26   -20.220089  +1.49  -1.98    -2.0000
iter: 619 00:16:39   -20.028798  +1.51  -2.18    -2.0000
iter: 620 00:16:53   -20.194746  +1.59  -2.04    -2.0000
iter: 621 00:17:06   -19.415459  +1.82  -1.85    -2.0000
iter: 622 00:17:19   -19.653631  +1.75  -2.08    -2.0000
iter: 623 00:17:33   -19.169738  +1.91  -1.62    -2.0000
iter: 624 00:17:46   -19.065708  +1.89  -1.72    -2.0000
iter: 625 00:18:00   -18.843786  +1.87  -1.60    -2.0000
iter: 626 00:18:13   -18.913904  +1.93  -1.73    -2.0000
iter: 627 00:18:26   -18.530070  +1.96  -1.59    -2.0000
iter: 628 00:18:40   -17.676792  +2.16  -1.89    -2.0000
iter: 629 00:18:53   -16.724818  +2.36  -1.74    -2.0000
iter: 630 00:19:07   -16.680912  +2.34  -2.16    -2.0000
iter: 631 00:19:20   -16.833029  +2.26  -1.99    -2.0000
iter: 632 00:19:34   -17.453274  +2.22  -1.84    -2.0000
iter: 633 00:19:47   -16.892386  +2.31  -1.86    -2.0000
iter: 634 00:20:01   -17.864261  +2.17  -1.72    -2.0000
iter: 635 00:20:14   -17.868572  +2.24  -1.84    -2.0000
iter: 636 00:20:28   -17.339302  +2.40  -1.92    -2.0000
iter: 637 00:20:41   -17.922382  +2.27  -1.89    -2.0000
iter: 638 00:20:54   -17.008271  +2.43  -1.75    -2.0000
iter: 639 00:21:08   -18.153985  +2.24  -1.75    -2.0000
iter: 640 00:21:21   -18.112740  +2.26  -2.09    -2.0000
iter: 641 00:21:35   -19.225622  +1.88  -1.82    -2.0000
iter: 642 00:21:48   -19.806778  +1.63  -1.89    -2.0000
iter: 643 00:22:01   -19.254735  +1.99  -1.99    -2.0000
iter: 644 00:22:15   -19.906723  +1.58  -2.05    -2.0000
iter: 645 00:22:28   -19.750470  +1.83  -2.01    -2.0000
iter: 646 00:22:42   -20.133172  +1.34  -2.10    -2.0000
iter: 647 00:22:55   -19.466643  +1.83  -2.06    -2.0000
iter: 648 00:23:09   -19.528405  +1.83  -1.87    -2.0000
iter: 649 00:23:22   -19.264070  +2.07  -1.93    -2.0000
iter: 650 00:23:35   -18.775497  +2.20  -2.28    -2.0000
iter: 651 00:23:49   -18.016221  +2.43  -2.07    -2.0000
iter: 652 00:24:02   -19.321634  +2.13  -1.78    -2.0000
iter: 653 00:24:16   -18.706002  +2.36  -1.94    -2.0000
iter: 654 00:24:29   -19.955622  +1.88  -1.83    -2.0000
iter: 655 00:24:43   -20.091092  +1.78  -2.05    -2.0000
iter: 656 00:24:56   -19.983094  +1.68  -2.04    -2.0000
iter: 657 00:25:10   -20.596896  +1.42  -1.96    -2.0000
iter: 658 00:25:23   -20.260919  +1.82  -1.96    -2.0000
iter: 659 00:25:36   -20.619688  +1.41  -1.95    -2.0000
iter: 660 00:25:50   -20.169975  +1.81  -2.02    -2.0000
iter: 661 00:26:03   -20.518040  +1.46  -1.94    -2.0000
iter: 662 00:26:17   -19.879756  +1.63  -1.72    -2.0000
iter: 663 00:26:30   -19.780201  +1.76  -1.94    -2.0000
iter: 664 00:26:44   -19.715803  +1.64  -1.75    -2.0000
iter: 665 00:26:57   -19.556417  +1.94  -1.82    -2.0000
iter: 666 00:27:10   -18.907294  +2.15  -2.09    -2.0000
iter: 667 00:27:24   -18.796492  +2.22  -2.18    -2.0000
iter: 668 00:27:37   -17.532984  +2.47  -1.90    -2.0000
iter: 669 00:27:51   -16.370656  +2.63  -1.88    -2.0000
iter: 670 00:28:04   -16.854982  +2.53  -1.89    -2.0000
iter: 671 00:28:18   -17.187894  +2.54  -1.88    -2.0000
iter: 672 00:28:31   -18.042589  +2.35  -1.85    -2.0000
iter: 673 00:28:45   -18.960032  +2.17  -1.91    -2.0000
iter: 674 00:28:58   -18.826422  +2.26  -2.04    -2.0000
iter: 675 00:29:11   -19.349563  +2.14  -2.04    -2.0000
iter: 676 00:29:25   -19.546364  +2.13  -1.96    -2.0000
iter: 677 00:29:38   -19.762162  +1.98  -1.88    -2.0000
iter: 678 00:29:52   -20.168823  +1.89  -2.08    -2.0000
iter: 679 00:30:05   -20.030937  +1.82  -2.09    -2.0000
iter: 680 00:30:19   -20.856039  +1.44  -1.77    -2.0000
iter: 681 00:30:32   -21.117759  +1.31  -2.03    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 682 00:30:51   -21.271763  +1.54  -1.55    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 683 00:31:10   -19.803127  +1.52  -1.61    -2.0000
iter: 684 00:31:24   -19.309021  +1.45  -1.73    -2.0000
iter: 685 00:31:37   -19.428444  +1.36  -1.77    -2.0000
iter: 686 00:31:51   -19.243853  +1.11  -1.82    -2.0000
iter: 687 00:32:04   -19.302372  +0.90  -1.93    -2.0000
iter: 688 00:32:18   -19.313216  +0.92  -2.01    -2.0000
iter: 689 00:32:31   -19.240259  +0.43  -1.83    -2.0000
iter: 690 00:32:44   -19.327240  +0.45  -1.60    -2.0000
iter: 691 00:32:58   -19.252366  +0.40  -1.60    -2.0000
iter: 692 00:33:11   -19.262835  +0.67  -1.63    -2.0000
iter: 693 00:33:25   -19.323832  +0.16  -2.06    -2.0000
iter: 694 00:33:38   -19.276025  -0.78  -1.74    -2.0000
iter: 695 00:33:51   -19.273493  -0.60  -2.56    -2.0000
iter: 696 00:34:05   -19.276605c -0.68  -2.37    -2.0000
iter: 697 00:34:18   -19.305568  -0.14  -1.99    -2.0000
iter: 698 00:34:32   -19.256262  +0.45  -1.94    -2.0000
iter: 699 00:34:45   -19.264428  +0.40  -2.68    -2.0000
iter: 700 00:34:59   -19.237479  +0.41  -1.92    -2.0000
iter: 701 00:35:12   -19.271298  -0.03  -1.72    -2.0000
iter: 702 00:35:26   -19.317869  -0.09  -1.88    -2.0000
iter: 703 00:35:39   -19.382137  +0.71  -1.66    -2.0000
iter: 704 00:35:52   -19.290665  -0.15  -1.97    -2.0000
iter: 705 00:36:06   -19.295104  -0.27  -2.75    -2.0000
iter: 706 00:36:19   -19.379236  +0.41  -2.02    -2.0000
iter: 707 00:36:33   -19.308466  -0.25  -2.12    -2.0000
iter: 708 00:36:46   -19.303639  -0.24  -2.00    -2.0000
iter: 709 00:37:00   -19.275912  +0.16  -1.99    -2.0000
iter: 710 00:37:13   -19.266163  +0.17  -1.70    -2.0000
iter: 711 00:37:27   -19.282865  -0.42  -2.33    -2.0000
iter: 712 00:37:40   -19.273915  -1.06  -1.99    -2.0000
iter: 713 00:37:53   -19.298283  -0.33  -1.71    -2.0000
iter: 714 00:38:07   -19.279474  -0.24  -1.91    -2.0000
iter: 715 00:38:20   -19.282282  -0.51  -2.67    -2.0000
iter: 716 00:38:34   -19.302657  +0.10  -1.67    -2.0000
iter: 717 00:38:47   -19.288782  -1.37  -1.66    -2.0000
iter: 718 00:39:01   -19.281797  -0.72  -2.37    -2.0000
iter: 719 00:39:14   -19.280932  -1.83  -2.26    -2.0000
iter: 720 00:39:28   -19.276963c -0.45  -2.42    -2.0000
iter: 721 00:39:41   -19.319412  +0.12  -2.01    -2.0000
iter: 722 00:39:55   -19.302550  -0.38  -2.17    -2.0000
iter: 723 00:40:08   -19.281736  -0.57  -2.02    -2.0000
iter: 724 00:40:21   -19.289725  -0.71  -2.44    -2.0000
iter: 725 00:40:35   -19.289451  -0.37  -2.68    -2.0000
iter: 726 00:40:48   -19.283077  -1.46  -2.22    -2.0000
iter: 727 00:41:02   -19.281127  -1.61  -2.48    -2.0000
iter: 728 00:41:15   -19.279090c -1.16  -2.64    -2.0000
iter: 729 00:41:29   -19.280664c -1.26  -2.72    -2.0000
iter: 730 00:41:42   -19.278232c -0.48  -2.08    -2.0000
iter: 731 00:41:55   -19.245660  +0.41  -1.95    -2.0000
iter: 732 00:42:09   -19.290592  -0.74  -1.66    -2.0000
iter: 733 00:42:22   -19.280323  -1.30  -2.00    -2.0000
iter: 734 00:42:36   -19.280931  -1.80  -2.44    -2.0000
iter: 735 00:42:49   -19.279763c -1.25  -3.04    -2.0000
iter: 736 00:43:03   -19.279974c -2.10  -2.65    -2.0000
iter: 737 00:43:16   -19.299912  -0.37  -1.83    -2.0000
iter: 738 00:43:29   -19.279668  -1.60  -1.84    -2.0000
iter: 739 00:43:43   -19.279874  -2.07  -3.35    -2.0000
iter: 740 00:43:56   -19.280180c -2.18  -2.88    -2.0000
iter: 741 00:44:10   -19.280064c -2.06  -3.24    -2.0000
iter: 742 00:44:23   -19.288867  -0.50  -2.40    -2.0000
iter: 743 00:44:37   -19.280141  -2.20  -2.43    -2.0000
iter: 744 00:44:50   -19.280740  -1.87  -2.68    -2.0000
iter: 745 00:45:04   -19.284290c -0.93  -2.45    -2.0000
iter: 746 00:45:17   -19.300819  -0.38  -1.78    -2.0000
iter: 747 00:45:30   -19.280500  -2.08  -1.88    -2.0000
iter: 748 00:45:44   -19.279922  -2.09  -2.48    -2.0000
iter: 749 00:45:57   -19.279511c -1.46  -2.84    -2.0000
iter: 750 00:46:11   -19.279827c -1.73  -2.92    -2.0000
iter: 751 00:46:24   -19.280059c -2.94  -2.73    -2.0000
iter: 752 00:46:38   -19.280013c -2.19  -3.08    -2.0000
iter: 753 00:46:51   -19.279253c -1.41  -2.99    -2.0000
iter: 754 00:47:04   -19.286299  -0.18  -1.87    -2.0000
iter: 755 00:47:18   -19.281324  -1.55  -1.86    -2.0000
iter: 756 00:47:31   -19.282838c -1.43  -2.24    -2.0000
iter: 757 00:47:45   -19.280846c -1.31  -2.22    -2.0000
iter: 758 00:47:58   -19.280020c -1.96  -2.81    -2.0000
iter: 759 00:48:12   -19.280871c -1.93  -2.99    -2.0000
iter: 760 00:48:25   -19.280312c -1.75  -3.17    -2.0000
iter: 761 00:48:38   -19.280690c -1.39  -3.78    -2.0000
iter: 762 00:48:52   -19.280568c -2.02  -3.14    -2.0000
iter: 763 00:49:05   -19.280400c -2.49  -3.16    -2.0000
iter: 764 00:49:19   -19.282452c -1.24  -2.83    -2.0000
iter: 765 00:49:32   -19.280306c -2.36  -2.61    -2.0000
iter: 766 00:49:46   -19.280026c -2.35  -2.77    -2.0000
iter: 767 00:49:59   -19.279918c -2.18  -3.50    -2.0000
iter: 768 00:50:13   -19.279943c -2.98  -3.28    -2.0000
iter: 769 00:50:26   -19.280178c -2.55  -2.87    -2.0000
iter: 770 00:50:39   -19.280022c -2.40  -2.72    -2.0000
iter: 771 00:50:53   -19.279913c -2.09  -3.37    -2.0000
iter: 772 00:51:06   -19.280020c -2.23  -2.50    -2.0000
iter: 773 00:51:20   -19.280847c -1.17  -2.10    -2.0000
iter: 774 00:51:33   -19.281526c -1.26  -3.37    -2.0000
iter: 775 00:51:47   -19.280139c -2.97  -2.22    -2.0000
iter: 776 00:52:00   -19.280160c -3.50  -3.26    -2.0000
iter: 777 00:52:13   -19.279864c -1.99  -3.26    -2.0000
iter: 778 00:52:27   -19.280008c -2.26  -3.16    -2.0000
iter: 779 00:52:40   -19.280109c -2.93  -3.49    -2.0000
iter: 780 00:52:54   -19.281031c -1.52  -3.17    -2.0000
iter: 781 00:53:07   -19.280111c -2.74  -2.90    -2.0000
iter: 782 00:53:21   -19.280056c -2.68  -3.16    -2.0000
iter: 783 00:53:34   -19.280054c -1.82  -3.00    -2.0000
iter: 784 00:53:47   -19.279961c -2.25  -3.40    -2.0000
iter: 785 00:54:01   -19.279915c -2.15  -3.71    -2.0000
iter: 786 00:54:14   -19.280044c -2.09  -2.88    -2.0000
iter: 787 00:54:28   -19.289163  -0.67  -1.95    -2.0000
iter: 788 00:54:41   -19.279973  -2.22  -1.99    -2.0000
iter: 789 00:54:55   -19.279981  -2.27  -4.45c   -2.0000
iter: 790 00:55:08   -19.280154c -3.07  -3.33    -2.0000
iter: 791 00:55:22   -19.280065c -3.39  -3.60    -2.0000
iter: 792 00:55:35   -19.279958c -2.54  -3.23    -2.0000
iter: 793 00:55:49   -19.279999c -3.10  -3.53    -2.0000
iter: 794 00:56:02   -19.280121c -2.60  -2.91    -2.0000
iter: 795 00:56:15   -19.280158c -2.64  -3.71    -2.0000
iter: 796 00:56:29   -19.280115c -3.77  -2.93    -2.0000
iter: 797 00:56:42   -19.280167c -3.39  -3.35    -2.0000
iter: 798 00:56:56   -19.280139c -3.35  -2.99    -2.0000
iter: 799 00:57:09   -19.280273c -2.39  -3.59    -2.0000
iter: 800 00:57:23   -19.280153c -2.16  -2.83    -2.0000
iter: 801 00:57:36   -19.290526  -0.48  -2.39    -2.0000
iter: 802 00:57:49   -19.279956  -2.20  -2.33    -2.0000
iter: 803 00:58:03   -19.279999  -2.31  -3.95    -2.0000
iter: 804 00:58:16   -19.280366c -1.89  -2.81    -2.0000
iter: 805 00:58:30   -19.280181c -2.74  -2.64    -2.0000
iter: 806 00:58:43   -19.280083c -2.11  -2.86    -2.0000
iter: 807 00:58:57   -19.279850c -1.51  -3.31    -2.0000
iter: 808 00:59:10   -19.280328c -2.40  -2.75    -2.0000
iter: 809 00:59:23   -19.280165c -3.08  -3.23    -2.0000
iter: 810 00:59:37   -19.280085c -2.86  -3.55    -2.0000
iter: 811 00:59:51   -19.280108c -3.20  -4.11c   -2.0000
iter: 812 01:00:04   -19.280085c -3.65  -3.66    -2.0000
iter: 813 01:00:17   -19.280019c -2.80  -3.40    -2.0000
iter: 814 01:00:31   -19.280193c -3.01  -2.85    -2.0000
iter: 815 01:00:44   -19.280101c -2.93  -3.29    -2.0000
iter: 816 01:00:58   -19.280140c -3.22  -3.53    -2.0000
iter: 817 01:01:11   -19.280126c -2.55  -3.78    -2.0000
iter: 818 01:01:25   -19.280130c -2.51  -5.09c   -2.0000
iter: 819 01:01:38   -19.280166c -2.82  -3.29    -2.0000
iter: 820 01:01:51   -19.280821c -1.70  -3.10    -2.0000
iter: 821 01:02:05   -19.280174c -2.67  -3.00    -2.0000
iter: 822 01:02:18   -19.280223c -2.29  -2.94    -2.0000
iter: 823 01:02:32   -19.280194c -2.22  -2.69    -2.0000
iter: 824 01:02:45   -19.280144c -2.17  -3.82    -2.0000
iter: 825 01:02:59   -19.280186c -2.89  -3.01    -2.0000
iter: 826 01:03:12   -19.280128c -3.40  -3.17    -2.0000
iter: 827 01:03:25   -19.280060c -2.34  -3.13    -2.0000
iter: 828 01:03:39   -19.280093c -2.43  -3.82    -2.0000
iter: 829 01:03:52   -19.280523c -2.33  -2.71    -2.0000
iter: 830 01:04:06   -19.280160c -2.93  -2.69    -2.0000
iter: 831 01:04:19   -19.280112c -2.79  -3.44    -2.0000
iter: 832 01:04:33   -19.280120c -3.74  -3.34    -2.0000
iter: 833 01:04:46   -19.280166c -3.47  -3.19    -2.0000
iter: 834 01:05:00   -19.280107c -3.05  -3.43    -2.0000
iter: 835 01:05:13   -19.280150c -3.15  -3.58    -2.0000
iter: 836 01:05:27   -19.280190c -2.94  -3.64    -2.0000
iter: 837 01:05:40   -19.280135c -3.37  -3.54    -2.0000
iter: 838 01:05:53   -19.280140c -3.52  -4.47c   -2.0000
iter: 839 01:06:07   -19.280233c -2.41  -3.57    -2.0000
iter: 840 01:06:20   -19.280163c -3.20  -3.14    -2.0000
iter: 841 01:06:34   -19.280140c -3.03  -3.06    -2.0000
iter: 842 01:06:47   -19.279967c -2.21  -2.94    -2.0000
iter: 843 01:07:01   -19.280121c -2.30  -2.95    -2.0000
iter: 844 01:07:14   -19.282337c -1.45  -2.13    -2.0000
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iter: 851 01:08:48   -19.279592c -0.49  -2.20    -2.0000
iter: 852 01:09:02   -19.280088c -1.97  -2.13    -2.0000
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iter: 859 01:10:36   -19.281645c -1.32  -2.91    -2.0000
iter: 860 01:10:49   -19.280123c -3.32  -2.81    -2.0000
iter: 861 01:11:03   -19.280099c -3.18  -3.73    -2.0000
iter: 862 01:11:16   -19.280112c -3.31  -3.44    -2.0000
iter: 863 01:11:29   -19.280098c -3.77  -3.27    -2.0000
iter: 864 01:11:43   -19.280069c -3.00  -3.62    -2.0000
iter: 865 01:11:56   -19.280086c -3.05  -4.09c   -2.0000
iter: 866 01:12:10   -19.280146c -3.49  -3.15    -2.0000
iter: 867 01:12:23   -19.280122c -3.79  -3.48    -2.0000
iter: 868 01:12:37   -19.280102c -3.30  -3.97    -2.0000
iter: 869 01:12:50   -19.280115c -2.91  -2.96    -2.0000
iter: 870 01:13:04   -19.280105c -3.89  -2.95    -2.0000
iter: 871 01:13:17   -19.280108c -4.64  -4.41c   -2.0000
iter: 872 01:13:30   -19.280085c -3.36  -3.56    -2.0000
iter: 873 01:13:44   -19.280105c -3.64  -3.82    -2.0000
iter: 874 01:13:57   -19.281961c -1.15  -2.75    -2.0000
iter: 875 01:14:11   -19.280106c -3.26  -2.83    -2.0000
iter: 876 01:14:24   -19.280089c -3.08  -3.82    -2.0000
iter: 877 01:14:38   -19.280178c -2.28  -3.65    -2.0000
iter: 878 01:14:51   -19.280104c -3.25  -3.44    -2.0000
iter: 879 01:15:05   -19.280088c -3.41  -3.44    -2.0000
iter: 880 01:15:18   -19.281008c -1.54  -2.61    -2.0000
iter: 881 01:15:32   -19.280088c -2.83  -2.59    -2.0000
iter: 882 01:15:45   -19.280107c -3.17  -3.96    -2.0000
iter: 883 01:15:58   -19.280091c -4.34  -3.45    -2.0000
iter: 884 01:16:12   -19.313335  +0.27  -1.75    -2.0000
iter: 885 01:16:25   -19.280049  -1.82  -1.77    -2.0000
iter: 886 01:16:39   -19.280043  -1.70  -2.68    -2.0000
iter: 887 01:16:52   -19.280173c -3.30  -3.01    -2.0000
iter: 888 01:17:06   -19.280130c -3.23  -2.99    -2.0000
iter: 889 01:17:19   -19.280086c -2.54  -3.34    -2.0000
iter: 890 01:17:32   -19.279899c -1.44  -2.76    -2.0000
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iter: 892 01:17:59   -19.280090c -4.31  -3.95    -2.0000
iter: 893 01:18:13   -19.280120c -2.92  -3.41    -2.0000
iter: 894 01:18:26   -19.280086c -4.47  -3.59    -2.0000
iter: 895 01:18:39   -19.280086c -4.16  -4.27c   -2.0000
iter: 896 01:18:53   -19.280091c -4.00  -4.07c   -2.0000
iter: 897 01:19:06   -19.280088c -4.10  -4.26c   -2.0000
iter: 898 01:19:20   -19.280090c -4.14  -3.82    -2.0000
iter: 899 01:19:33   -19.280083c -4.40  -3.73    -2.0000
iter: 900 01:19:48   -19.280081c -4.09  -4.09c   -2.0000
iter: 901 01:20:01   -19.280083c -4.48  -4.23c   -2.0000
iter: 902 01:20:15   -19.280123c -2.98  -3.12    -2.0000
iter: 903 01:20:28   -19.280085c -3.28  -2.99    -2.0000
iter: 904 01:20:41   -19.280092c -3.77  -3.94    -2.0000
iter: 905 01:20:55   -19.280088c -4.50  -3.61    -2.0000
iter: 906 01:21:08   -19.280064c -3.15  -3.56    -2.0000
iter: 907 01:21:22   -19.280080c -3.31  -3.69    -2.0000
iter: 908 01:21:35   -19.280088c -4.26  -3.32    -2.0000
iter: 909 01:21:49   -19.280089c -4.60  -4.64c   -2.0000
iter: 910 01:22:02   -19.280076c -3.86  -3.70    -2.0000
iter: 911 01:22:15   -19.280084c -4.06  -4.02c   -2.0000
iter: 912 01:22:29   -19.280086c -3.29  -3.71    -2.0000
iter: 913 01:22:42   -19.280083c -3.67  -4.33c   -2.0000
iter: 914 01:22:56   -19.280083c -3.68  -5.25c   -2.0000
iter: 915 01:23:09   -19.280078c -4.06  -3.55    -2.0000
iter: 916 01:23:23   -19.280075c -3.72  -3.38    -2.0000
iter: 917 01:23:36   -19.280600c -1.68  -3.16    -2.0000
iter: 918 01:23:49   -19.280119c -2.70  -3.03    -2.0000
iter: 919 01:24:03   -19.279219c -1.16  -2.73    -2.0000
iter: 920 01:24:16   -19.280098c -3.60  -2.62    -2.0000
iter: 921 01:24:30   -19.280134c -3.12  -3.10    -2.0000
iter: 922 01:24:43   -19.280099c -3.76  -3.20    -2.0000
iter: 923 01:24:57   -19.280083c -3.46  -3.57    -2.0000
iter: 924 01:25:10   -19.280075c -3.28  -4.20c   -2.0000
iter: 925 01:25:24   -19.280078c -3.86  -3.77    -2.0000
iter: 926 01:25:37   -19.280069c -3.73  -3.53    -2.0000
iter: 927 01:25:51   -19.278545c -1.22  -2.56    -2.0000
iter: 928 01:26:04   -19.280077c -4.75  -2.51    -2.0000
iter: 929 01:26:17   -19.280080c -4.98  -4.21c   -2.0000
iter: 930 01:26:31   -19.280082c -5.08  -4.31c   -2.0000
iter: 931 01:26:44   -19.280083c -3.39  -3.58    -2.0000
iter: 932 01:26:58   -19.280102c -3.20  -3.70    -2.0000
iter: 933 01:27:11   -19.280074c -3.65  -3.61    -2.0000
iter: 934 01:27:25   -19.280081c -3.71  -3.90    -2.0000
iter: 935 01:27:38   -19.280078c -3.59  -4.11c   -2.0000
iter: 936 01:27:51   -19.280080c -4.13  -3.62    -2.0000
iter: 937 01:28:05   -19.300084  -0.36  -1.79    -2.0000
iter: 938 01:28:18   -19.280083  -3.58  -1.80    -2.0000
iter: 939 01:28:32   -19.280099  -3.65  -3.58    -2.0000
iter: 940 01:28:45   -19.280081c -3.54  -3.56    -2.0000
iter: 941 01:28:59   -19.280083c -4.12  -4.12c   -2.0000
iter: 942 01:29:12   -19.280083c -4.02  -3.84    -2.0000
iter: 943 01:29:25   -19.280086c -3.97  -3.58    -2.0000
iter: 944 01:29:39   -19.280082c -3.89  -3.62    -2.0000
iter: 945 01:29:52   -19.280080c -3.77  -4.38c   -2.0000
iter: 946 01:30:06   -19.280076c -4.21  -3.73    -2.0000
iter: 947 01:30:19   -19.280074c -3.95  -4.31c   -2.0000
iter: 948 01:30:33   -19.280107c -3.87  -3.38    -2.0000
iter: 949 01:30:46   -19.280136c -3.76  -3.88    -2.0000
iter: 950 01:31:00   -19.280119c -3.24  -3.32    -2.0000
iter: 951 01:31:13   -19.280313c -1.99  -3.15    -2.0000
iter: 952 01:31:26   -19.280094c -3.27  -3.47    -2.0000
iter: 953 01:31:40   -19.280097c -3.30  -4.81c   -2.0000
iter: 954 01:31:53   -19.280113c -3.32  -3.60    -2.0000
iter: 955 01:32:07   -19.281356c -1.47  -2.87    -2.0000
iter: 956 01:32:20   -19.280091c -3.55  -2.79    -2.0000
iter: 957 01:32:34   -19.280401c -1.99  -2.71    -2.0000
iter: 958 01:32:47   -19.280086c -2.39  -2.57    -2.0000
iter: 959 01:33:00   -19.280138c -3.02  -3.50    -2.0000
iter: 960 01:33:14   -19.280114c -3.48  -3.21    -2.0000
iter: 961 01:33:27   -19.280075c -3.04  -3.40    -2.0000
iter: 962 01:33:41   -19.280096c -3.26  -3.52    -2.0000
iter: 963 01:33:54   -19.280071c -3.41  -3.28    -2.0000
iter: 964 01:34:08   -19.280047c -2.92  -3.77    -2.0000
iter: 965 01:34:21   -19.280093c -4.01  -3.17    -2.0000
iter: 966 01:34:35   -19.280089c -3.69  -4.34c   -2.0000
iter: 967 01:34:48   -19.280083c -4.07  -3.38    -2.0000
iter: 968 01:35:02   -19.280090c -4.34  -4.02c   -2.0000
iter: 969 01:35:15   -19.280142c -2.64  -3.44    -2.0000
iter: 970 01:35:28   -19.280100c -3.34  -3.67    -2.0000
iter: 971 01:35:42   -19.280074c -3.56  -3.67    -2.0000
iter: 972 01:35:55   -19.280117c -2.92  -3.54    -2.0000
iter: 973 01:36:09   -19.280081c -3.48  -3.66    -2.0000
iter: 974 01:36:22   -19.280082c -3.83  -3.51    -2.0000
iter: 975 01:36:36   -19.280102c -2.99  -3.32    -2.0000
iter: 976 01:36:49   -19.280082c -3.74  -3.24    -2.0000
iter: 977 01:37:02   -19.280084c -3.89  -4.66c   -2.0000
iter: 978 01:37:16   -19.280082c -4.69  -3.98    -2.0000
iter: 979 01:37:29   -19.280077c -3.20  -3.35    -2.0000
iter: 980 01:37:43   -19.280067c -3.08  -4.13c   -2.0000
iter: 981 01:37:56   -19.280118c -3.31  -3.17    -2.0000
iter: 982 01:38:10   -19.280090c -3.72  -3.19    -2.0000
iter: 983 01:38:23   -19.280076c -3.56  -3.54    -2.0000
iter: 984 01:38:36   -19.280079c -4.07  -4.15c   -2.0000
iter: 985 01:38:50   -19.280092c -3.84  -3.68    -2.0000
iter: 986 01:39:03   -19.280077c -3.37  -3.90    -2.0000
iter: 987 01:39:17   -19.280082c -3.58  -3.77    -2.0000
iter: 988 01:39:30   -19.280091c -3.80  -3.95    -2.0000
iter: 989 01:39:44   -19.280092c -3.65  -4.01c   -2.0000
iter: 990 01:39:57   -19.280087c -4.63  -3.96    -2.0000
iter: 991 01:40:11   -19.280088c -3.84  -3.99    -2.0000
iter: 992 01:40:24   -19.280090c -4.01  -4.28c   -2.0000
iter: 993 01:40:38   -19.280083c -4.14  -3.93    -2.0000
iter: 994 01:40:51   -19.280083c -4.49  -4.09c   -2.0000
iter: 995 01:41:05   -19.280083c -4.73  -4.09c   -2.0000
iter: 996 01:41:18   -19.279952c -2.01  -2.95    -2.0000
iter: 997 01:41:31   -19.280323c -1.91  -2.51    -2.0000
iter: 998 01:41:45   -19.280086c -4.41  -2.72    -2.0000
iter: 999 01:41:58   -19.280089c -4.32  -4.04c   -2.0000
iter:1000 01:42:12   -19.280087c -4.61  -3.66    -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


