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

User:   aes38@compute-10
Date:   Fri Oct  6 21:57:50 2023
Arch:   x86_64
Pid:    47526
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/sic/secondext
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/ammonia/complex/lcao/secondext/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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # 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: 144*144*136 grid
  Fine grid: 288*288*272 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 288*288*272 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: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 142.00 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 27.42 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.23 MiB
      Arrays: 11.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 1.02 MiB
      C [qnM]: 0.04 MiB
      S, T [2 x qmm]: 0.07 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 0.91 MiB

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

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 49
Number of valence electrons: 8
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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # 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: 193.73 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 27.42 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.23 MiB
      Arrays: 11.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 1.02 MiB
      C [qnM]: 0.04 MiB
      S, T [2 x qmm]: 0.07 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 0.91 MiB

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

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 49
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

              .----------------------------------------------------.  
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 |            |                   N                                |  
 |            |                 H   H                              |  
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 |            .----------------------------------------------------.  
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 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   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    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 21:58:07    -8.652257         -15.48c   -2.0000
iter:   2 21:58:14    -8.802407         -15.50c   -2.0000
iter:   3 21:58:20    -8.810156         -15.56c   -2.0000
iter:   4 21:58:26    -8.810358         -15.45c   -2.0000
iter:   5 21:58:32    -8.811481c        -15.54c   -2.0000
iter:   6 21:58:38    -8.811447c        -15.48c   -2.0000
iter:   7 21:58:44    -8.811577c        -15.48c   -2.0000
iter:   8 21:58:50    -8.656499  +1.75  -1.47    -2.0000
iter:   9 21:58:56    -8.326354  +2.00  -1.89    -2.0000
iter:  10 21:59:03    -8.970552  +0.56  -1.67    -2.0000
iter:  11 21:59:09    -8.968680  +0.92  -2.35    -2.0000
iter:  12 21:59:15    -8.982452  +0.45  -2.45    -2.0000
iter:  13 21:59:21    -8.985850  +0.41  -3.24    -2.0000
iter:  14 21:59:27    -8.986667  +0.40  -4.51c   -2.0000
iter:  15 21:59:33    -8.933080  +0.80  -2.15    -2.0000
iter:  16 21:59:40    -8.519748  +1.60  -1.37    -2.0000
iter:  17 21:59:46    -8.647929  +1.62  -1.36    -2.0000
iter:  18 21:59:52    -8.953730  +1.41  -1.40    -2.0000
iter:  19 21:59:58    -9.096851  +1.65  -1.51    -2.0000
iter:  20 22:00:04    -8.076218  +2.51  -1.83    -2.0000
iter:  21 22:00:11    -7.603282  +2.59  -1.77    -2.0000
iter:  22 22:00:17    -7.863484  +2.42  -1.87    -2.0000
iter:  23 22:00:23    -9.105747  +1.72  -1.68    -2.0000
iter:  24 22:00:29    -9.019168  +1.76  -2.04    -2.0000
iter:  25 22:00:35    -9.396882  +1.07  -2.30    -2.0000
iter:  26 22:00:42    -9.284899  +1.29  -2.30    -2.0000
iter:  27 22:00:48    -9.244716  +1.78  -1.92    -2.0000
iter:  28 22:00:54    -8.841550  +1.71  -1.58    -2.0000
iter:  29 22:01:00    -8.577813  +1.77  -1.44    -2.0000
iter:  30 22:01:06    -8.370961  +1.70  -1.46    -2.0000
iter:  31 22:01:13    -8.209690  +1.72  -1.41    -2.0000
iter:  32 22:01:19    -7.843501  +2.12  -1.68    -2.0000
iter:  33 22:01:25    -8.573192  +1.54  -1.45    -2.0000
iter:  34 22:01:31    -7.826742  +2.08  -1.55    -2.0000
iter:  35 22:01:37    -8.334868  +1.75  -1.46    -2.0000
iter:  36 22:01:44    -8.797262  +1.35  -1.59    -2.0000
iter:  37 22:01:50    -8.921604  +0.71  -2.12    -2.0000
iter:  38 22:01:56    -8.953571  +0.17  -2.39    -2.0000
iter:  39 22:02:02    -8.120507  +2.04  -1.74    -2.0000
iter:  40 22:02:08    -8.840608  +1.46  -1.74    -2.0000
iter:  41 22:02:14    -8.231064  +2.10  -1.88    -2.0000
iter:  42 22:02:21    -8.564907  +1.89  -1.98    -2.0000
iter:  43 22:02:27    -8.954847  +0.35  -2.10    -2.0000
iter:  44 22:02:33    -8.966731  -0.01  -2.90    -2.0000
iter:  45 22:02:39    -8.943143  +0.58  -2.72    -2.0000
iter:  46 22:02:45    -8.954583  +0.67  -2.56    -2.0000
iter:  47 22:02:52    -8.070939  +1.99  -1.49    -2.0000
iter:  48 22:02:58    -8.950106  +0.45  -1.41    -2.0000
iter:  49 22:03:04    -8.981810  -0.29  -2.36    -2.0000
iter:  50 22:03:10    -8.977789  -0.04  -3.29    -2.0000
iter:  51 22:03:16    -8.672403  +1.49  -1.81    -2.0000
iter:  52 22:03:23    -8.988917  +0.06  -1.57    -2.0000
iter:  53 22:03:29    -8.992196  -0.18  -3.11    -2.0000
iter:  54 22:03:35    -8.986870  +0.03  -2.83    -2.0000
iter:  55 22:03:41    -8.951598  +0.69  -1.86    -2.0000
iter:  56 22:03:47    -8.950734  +0.85  -1.70    -2.0000
iter:  57 22:03:54    -8.978253  +0.57  -2.47    -2.0000
iter:  58 22:04:00    -8.210422  +2.02  -1.75    -2.0000
iter:  59 22:04:06    -8.670870  +1.67  -2.03    -2.0000
iter:  60 22:04:12    -8.963581  +0.86  -2.11    -2.0000
iter:  61 22:04:18    -8.657890  +1.69  -1.92    -2.0000
iter:  62 22:04:24    -8.203166  +2.22  -1.88    -2.0000
iter:  63 22:04:31    -8.992368  +0.38  -1.88    -2.0000
iter:  64 22:04:37    -9.005165  -0.03  -2.84    -2.0000
iter:  65 22:04:43    -9.007164  -0.02  -3.08    -2.0000
iter:  66 22:04:50    -9.005696c +0.18  -3.20    -2.0000
iter:  67 22:04:56    -9.005079c -0.01  -2.91    -2.0000
iter:  68 22:05:02    -8.983499  +0.36  -2.34    -2.0000
iter:  69 22:05:08    -8.966271  +0.32  -2.24    -2.0000
iter:  70 22:05:15    -8.954054  +0.25  -2.07    -2.0000
iter:  71 22:05:21    -8.965157  +0.08  -2.03    -2.0000
iter:  72 22:05:27    -8.969987  -0.14  -2.40    -2.0000
iter:  73 22:05:33    -8.974897  -0.61  -2.77    -2.0000
iter:  74 22:05:39    -8.968659  -0.05  -2.71    -2.0000
iter:  75 22:05:46    -8.777950  +1.17  -1.77    -2.0000
iter:  76 22:05:52    -8.972863  +0.11  -1.48    -2.0000
iter:  77 22:05:58    -8.429642  +1.86  -1.82    -2.0000
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iter: 580 22:57:54    -8.983714c -1.87  -3.07    -2.0000
iter: 581 22:58:00    -8.983853c -2.65  -3.68    -2.0000
iter: 582 22:58:06    -8.983869c -3.30  -4.36c   -2.0000
iter: 583 22:58:12    -8.983840c -2.46  -4.17c   -2.0000
iter: 584 22:58:18    -8.983703c -1.96  -3.47    -2.0000
iter: 585 22:58:25    -8.983577c -1.62  -3.22    -2.0000
iter: 586 22:58:31    -8.983803c -1.89  -3.04    -2.0000
iter: 587 22:58:37    -8.983303c -1.27  -3.37    -2.0000
iter: 588 22:58:43    -8.983676c -1.65  -2.71    -2.0000
iter: 589 22:58:49    -8.983830c -2.87  -3.38    -2.0000
iter: 590 22:58:55    -8.983592c -1.62  -3.50    -2.0000
iter: 591 22:59:02    -8.982582c -0.79  -3.43    -2.0000
iter: 592 22:59:08    -8.983821c -2.38  -3.61    -2.0000
iter: 593 22:59:14    -8.983572c -1.39  -3.63    -2.0000
iter: 594 22:59:20    -8.983752c -1.60  -3.44    -2.0000
iter: 595 22:59:26    -8.983844c -2.87  -3.89    -2.0000
iter: 596 22:59:32    -8.983854c -3.44  -4.77c   -2.0000
iter: 597 22:59:39    -8.983847c -3.05  -4.60c   -2.0000
iter: 598 22:59:45    -8.983664c -1.52  -3.54    -2.0000
iter: 599 22:59:51    -8.983789c -1.84  -3.43    -2.0000
iter: 600 22:59:57    -8.983757c -2.26  -3.57    -2.0000
iter: 601 23:00:04    -8.983779c -2.38  -3.70    -2.0000
iter: 602 23:00:10    -8.983792c -2.75  -3.99    -2.0000
iter: 603 23:00:16    -8.983809c -3.29  -4.31c   -2.0000
iter: 604 23:00:22    -8.983793c -2.76  -4.19c   -2.0000
iter: 605 23:00:28    -8.983673c -2.01  -3.36    -2.0000
iter: 606 23:00:35    -8.983398c -1.43  -2.69    -2.0000
iter: 607 23:00:41    -8.983848c -2.96  -3.05    -2.0000
iter: 608 23:00:47    -8.983854c -3.33  -4.57c   -2.0000
iter: 609 23:00:53    -8.983846c -2.58  -3.92    -2.0000
iter: 610 23:00:59    -8.983842c -2.49  -4.10c   -2.0000
iter: 611 23:01:05    -8.983862c -3.05  -4.24c   -2.0000
iter: 612 23:01:12    -8.983862c -3.06  -5.60c   -2.0000
iter: 613 23:01:18    -8.983862c -2.93  -5.27c   -2.0000
iter: 614 23:01:24    -8.983861c -3.08  -4.90c   -2.0000
iter: 615 23:01:30    -8.983819c -2.33  -4.00    -2.0000
iter: 616 23:01:36    -8.983680c -1.77  -3.33    -2.0000
iter: 617 23:01:43    -8.983107c -0.73  -2.94    -2.0000
iter: 618 23:01:49    -8.983131c -1.10  -2.85    -2.0000
iter: 619 23:01:55    -8.983795c -1.62  -2.58    -2.0000
iter: 620 23:02:01    -8.983994c -2.24  -3.48    -2.0000
iter: 621 23:02:07    -8.983969c -2.14  -4.72c   -2.0000
iter: 622 23:02:14    -8.983817c -1.87  -3.35    -2.0000
iter: 623 23:02:20    -8.983759c -1.87  -3.06    -2.0000
iter: 624 23:02:26    -8.983844c -2.81  -3.42    -2.0000
iter: 625 23:02:32    -8.983859c -3.15  -3.95    -2.0000
iter: 626 23:02:38    -8.983864c -3.47  -4.59c   -2.0000
iter: 627 23:02:45    -8.983860c -3.18  -4.68c   -2.0000
iter: 628 23:02:51    -8.983753c -1.81  -3.77    -2.0000
iter: 629 23:02:57    -8.983377c -1.18  -3.40    -2.0000
iter: 630 23:03:03    -8.983868c -3.07  -3.40    -2.0000
iter: 631 23:03:09    -8.983867c -2.95  -4.65c   -2.0000
iter: 632 23:03:16    -8.983873c -3.32  -5.16c   -2.0000
iter: 633 23:03:22    -8.983785c -1.61  -3.79    -2.0000
iter: 634 23:03:28    -8.983848c -2.37  -3.81    -2.0000
iter: 635 23:03:34    -8.983785c -2.24  -3.62    -2.0000
iter: 636 23:03:40    -8.983621c -1.43  -3.52    -2.0000
iter: 637 23:03:47    -8.983368c -0.96  -3.31    -2.0000
iter: 638 23:03:53    -8.983771c -2.29  -3.26    -2.0000
iter: 639 23:03:59    -8.983817c -2.80  -3.96    -2.0000
iter: 640 23:04:05    -8.983807c -2.60  -4.61c   -2.0000
iter: 641 23:04:11    -8.983736c -2.18  -3.74    -2.0000
iter: 642 23:04:17    -8.951769  +0.47  -2.07    -2.0000
iter: 643 23:04:24    -8.983838  -2.59  -2.03    -2.0000
iter: 644 23:04:30    -8.983858  -3.12  -3.92    -2.0000
iter: 645 23:04:36    -8.983863c -3.57  -4.67c   -2.0000
iter: 646 23:04:42    -8.983861c -3.46  -4.99c   -2.0000
iter: 647 23:04:49    -8.983837c -2.47  -4.04c   -2.0000
iter: 648 23:04:55    -8.983767c -1.85  -3.70    -2.0000
iter: 649 23:05:01    -8.983868c -3.44  -3.76    -2.0000
iter: 650 23:05:07    -8.983866c -3.24  -5.17c   -2.0000
iter: 651 23:05:13    -8.983840c -2.40  -5.20c   -2.0000
iter: 652 23:05:19    -8.983672c -1.49  -3.76    -2.0000
iter: 653 23:05:26    -8.983829c -2.07  -3.67    -2.0000
iter: 654 23:05:32    -8.983782c -2.11  -3.65    -2.0000
iter: 655 23:05:38    -8.983237c -1.22  -2.98    -2.0000
iter: 656 23:05:44    -8.981902c -0.25  -2.68    -2.0000
iter: 657 23:05:50    -8.982812c -0.97  -2.52    -2.0000
iter: 658 23:05:57    -8.983643c -0.95  -2.72    -2.0000
iter: 659 23:06:03    -8.983379c -0.87  -4.18c   -2.0000
iter: 660 23:06:09    -8.980166c -0.37  -2.02    -2.0000
iter: 661 23:06:15    -8.983665c -1.67  -2.29    -2.0000
iter: 662 23:06:21    -8.983838c -2.66  -3.28    -2.0000
iter: 663 23:06:28    -8.983851c -2.93  -3.86    -2.0000
iter: 664 23:06:34    -8.983861c -3.27  -4.21c   -2.0000
iter: 665 23:06:40    -8.983863c -3.45  -4.92c   -2.0000
iter: 666 23:06:46    -8.983823c -2.13  -3.76    -2.0000
iter: 667 23:06:52    -8.983776c -1.88  -3.67    -2.0000
iter: 668 23:06:58    -8.983868c -2.88  -3.83    -2.0000
iter: 669 23:07:05    -8.983737c -1.62  -4.18c   -2.0000
iter: 670 23:07:11    -8.983861c -2.79  -3.96    -2.0000
iter: 671 23:07:17    -8.983871c -3.17  -4.47c   -2.0000
iter: 672 23:07:23    -8.983859c -2.84  -4.36c   -2.0000
iter: 673 23:07:29    -8.982059c -0.35  -3.02    -2.0000
iter: 674 23:07:35    -8.983678c -1.62  -3.06    -2.0000
iter: 675 23:07:42    -8.983745c -2.11  -3.52    -2.0000
iter: 676 23:07:48    -8.983793c -2.37  -3.89    -2.0000
iter: 677 23:07:54    -8.983820c -2.74  -4.48c   -2.0000
iter: 678 23:08:00    -8.981762c -0.79  -3.04    -2.0000
iter: 679 23:08:06    -8.983833c -2.79  -2.90    -2.0000
iter: 680 23:08:13    -8.983849c -3.51  -4.44c   -2.0000
iter: 681 23:08:19    -8.983839c -2.98  -4.51c   -2.0000
iter: 682 23:08:25    -8.982616c -0.86  -2.93    -2.0000
iter: 683 23:08:31    -8.983858c -1.99  -2.67    -2.0000
iter: 684 23:08:37    -8.983918c -2.49  -3.80    -2.0000
iter: 685 23:08:44    -8.983734c -1.50  -3.48    -2.0000
iter: 686 23:08:50    -8.983713c -1.45  -3.49    -2.0000
iter: 687 23:08:56    -8.979414  +0.06  -3.02    -2.0000
iter: 688 23:09:02    -8.980808  -0.36  -2.78    -2.0000
iter: 689 23:09:08    -8.983903  -2.19  -3.12    -2.0000
iter: 690 23:09:14    -8.983949c -2.71  -4.02c   -2.0000
iter: 691 23:09:21    -8.983956c -2.69  -4.52c   -2.0000
iter: 692 23:09:27    -8.983958c -3.09  -4.42c   -2.0000
iter: 693 23:09:33    -8.983962c -3.30  -4.65c   -2.0000
iter: 694 23:09:39    -8.983951c -2.95  -4.54c   -2.0000
iter: 695 23:09:45    -8.983926c -2.71  -4.11c   -2.0000
iter: 696 23:09:52    -8.983822c -2.07  -3.78    -2.0000
iter: 697 23:09:58    -8.982601c -1.12  -2.93    -2.0000
iter: 698 23:10:04    -8.974404  -0.00  -1.98    -2.0000
iter: 699 23:10:10    -8.980445  -0.47  -1.96    -2.0000
iter: 700 23:10:17    -8.984970  +0.16  -1.90    -2.0000
iter: 701 23:10:23    -8.970588  +0.03  -1.93    -2.0000
iter: 702 23:10:29    -8.980082  +0.31  -1.98    -2.0000
iter: 703 23:10:35    -8.963010  +0.82  -1.86    -2.0000
iter: 704 23:10:41    -8.474056  +1.86  -2.03    -2.0000
iter: 705 23:10:47    -8.050263  +2.29  -1.86    -2.0000
iter: 706 23:10:54    -8.795090  +1.86  -1.86    -2.0000
iter: 707 23:11:00    -8.483204  +1.76  -1.72    -2.0000
iter: 708 23:11:06    -8.816741  +1.62  -2.01    -2.0000
iter: 709 23:11:12    -9.064761  +0.49  -2.08    -2.0000
iter: 710 23:11:18    -9.079125  +0.29  -3.22    -2.0000
iter: 711 23:11:25    -8.248768  +2.21  -1.91    -2.0000
iter: 712 23:11:31    -9.035589  +0.85  -1.89    -2.0000
iter: 713 23:11:37    -8.566163  +1.60  -1.84    -2.0000
iter: 714 23:11:43    -8.764185  +1.63  -1.73    -2.0000
iter: 715 23:11:49    -9.097511  +1.44  -1.77    -2.0000
iter: 716 23:11:56    -9.277814  +1.20  -1.76    -2.0000
iter: 717 23:12:02    -9.342582  +1.08  -2.15    -2.0000
iter: 718 23:12:08    -9.387462  +0.86  -2.66    -2.0000
iter: 719 23:12:14    -9.284043  +1.14  -2.38    -2.0000
iter: 720 23:12:20    -8.869289  +1.66  -1.82    -2.0000
iter: 721 23:12:27    -8.675977  +1.70  -1.87    -2.0000
iter: 722 23:12:33    -8.462061  +1.83  -1.87    -2.0000
iter: 723 23:12:39    -8.653056  +1.76  -1.97    -2.0000
iter: 724 23:12:45    -8.182270  +2.22  -1.77    -2.0000
iter: 725 23:12:51    -8.085606  +2.47  -1.81    -2.0000
iter: 726 23:12:58    -7.968220  +2.23  -1.88    -2.0000
iter: 727 23:13:04    -8.090164  +2.10  -1.82    -2.0000
iter: 728 23:13:10    -8.929104  +1.51  -1.80    -2.0000
iter: 729 23:13:16    -9.184354  +1.01  -2.20    -2.0000
iter: 730 23:13:22    -9.134599  +1.07  -2.64    -2.0000
iter: 731 23:13:29    -9.161631  +1.23  -2.51    -2.0000
iter: 732 23:13:35    -8.814105  +1.69  -1.80    -2.0000
iter: 733 23:13:41    -8.192173  +1.83  -1.76    -2.0000
iter: 734 23:13:47    -8.824811  +1.56  -1.69    -2.0000
iter: 735 23:13:53    -9.337036  +1.21  -1.68    -2.0000
iter: 736 23:13:59    -9.606147  +1.14  -1.68    -2.0000
iter: 737 23:14:06    -9.657818  +1.23  -1.82    -2.0000
iter: 738 23:14:12    -9.671979  +1.20  -2.84    -2.0000
iter: 739 23:14:18    -9.603517  +1.34  -2.57    -2.0000
iter: 740 23:14:24    -9.214914  +1.78  -1.89    -2.0000
iter: 741 23:14:30    -8.945836  +1.70  -1.73    -2.0000
iter: 742 23:14:37    -8.907585  +1.94  -1.82    -2.0000
iter: 743 23:14:43    -8.753228  +1.88  -1.81    -2.0000
iter: 744 23:14:49    -8.237098  +2.43  -1.79    -2.0000
iter: 745 23:14:56    -8.697911  +2.13  -1.72    -2.0000
iter: 746 23:15:02    -8.489843  +2.11  -2.02    -2.0000
iter: 747 23:15:08    -9.391578  +1.32  -1.79    -2.0000
iter: 748 23:15:14    -9.541145  +1.02  -2.36    -2.0000
iter: 749 23:15:20    -9.520441  +1.06  -3.00    -2.0000
iter: 750 23:15:26    -9.483124  +1.49  -2.47    -2.0000
iter: 751 23:15:33    -9.216506  +1.59  -1.93    -2.0000
iter: 752 23:15:39    -8.714058  +1.85  -1.63    -2.0000
iter: 753 23:15:45    -9.140696  +1.71  -1.65    -2.0000
iter: 754 23:15:51    -9.533592  +1.61  -1.63    -2.0000
iter: 755 23:15:57    -9.852750  +1.52  -1.63    -2.0000
iter: 756 23:16:04   -10.104171  +1.56  -1.62    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 757 23:16:12    -9.530503  +1.95  -1.71    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 758 23:16:20   -10.290704  +1.17  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 759 23:16:29    -9.729614  +1.82  -1.71    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 760 23:16:37   -10.366792  +0.91  -1.69    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 761 23:16:46    -9.839252  +1.73  -1.70    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 762 23:16:54   -10.398140  +0.77  -1.70    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 763 23:17:03    -9.908628  +1.64  -1.70    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 764 23:17:11   -10.411345  +0.71  -1.70    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 765 23:17:19    -9.956954  +1.57  -1.69    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 766 23:17:28   -10.416873  +0.69  -1.70    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 767 23:17:36    -9.992338  +1.51  -1.69    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 768 23:17:45   -10.419008  +0.69  -1.69    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 769 23:17:53   -10.018867  +1.45  -1.69    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 770 23:18:02   -10.419613  +0.69  -1.69    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 771 23:18:10   -10.039016  +1.40  -1.68    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 772 23:18:18   -10.419548  +0.70  -1.69    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 773 23:18:27   -10.054446  +1.36  -1.68    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 774 23:18:35   -10.419217  +0.70  -1.68    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 775 23:18:44   -10.066363  +1.33  -1.68    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 776 23:18:52   -10.418816  +0.71  -1.68    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 777 23:19:01   -10.075642  +1.30  -1.68    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 778 23:19:09   -10.418434  +0.71  -1.68    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 779 23:19:17   -10.082921  +1.28  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 780 23:19:26   -10.418110  +0.71  -1.68    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 781 23:19:34   -10.088678  +1.26  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 782 23:19:43   -10.417854  +0.71  -1.68    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 783 23:19:51   -10.093264  +1.25  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 784 23:20:00   -10.417666  +0.71  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 785 23:20:08   -10.096949  +1.24  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 786 23:20:17   -10.417539  +0.71  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 787 23:20:25   -10.099931  +1.23  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 788 23:20:34   -10.417465  +0.71  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 789 23:20:42   -10.102364  +1.22  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 790 23:20:50   -10.417435  +0.71  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 791 23:20:59   -10.104364  +1.21  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 792 23:21:07   -10.417441  +0.71  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 793 23:21:16   -10.106020  +1.21  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 794 23:21:24   -10.417475  +0.71  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 795 23:21:33   -10.107401  +1.20  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 796 23:21:41   -10.417533  +0.71  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 797 23:21:49   -10.108562  +1.20  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 798 23:21:58   -10.417609  +0.71  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 799 23:22:06   -10.109545  +1.19  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 800 23:22:15   -10.417698  +0.71  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 801 23:22:23   -10.110384  +1.19  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 802 23:22:31   -10.417797  +0.71  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 803 23:22:40   -10.111105  +1.19  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 804 23:22:48   -10.417904  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 805 23:22:57   -10.111729  +1.19  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 806 23:23:05   -10.418016  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 807 23:23:14   -10.112273  +1.19  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 808 23:23:22   -10.418131  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 809 23:23:30   -10.112752  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 810 23:23:39   -10.418247  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 811 23:23:47   -10.113175  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 812 23:23:56   -10.418364  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 813 23:24:04   -10.113552  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 814 23:24:13   -10.418481  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 815 23:24:21   -10.113890  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 816 23:24:29   -10.418597  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 817 23:24:38   -10.114195  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 818 23:24:46   -10.418711  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 819 23:24:55   -10.114472  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 820 23:25:03   -10.418822  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 821 23:25:12   -10.114724  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 822 23:25:20   -10.418931  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 823 23:25:29   -10.114956  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 824 23:25:37   -10.419037  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 825 23:25:46   -10.115169  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 826 23:25:54   -10.419141  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 827 23:26:02   -10.115367  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 828 23:26:11   -10.419241  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 829 23:26:19   -10.115551  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 830 23:26:28   -10.419338  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 831 23:26:36   -10.115723  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 832 23:26:44   -10.419432  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 833 23:26:53   -10.115884  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 834 23:27:01   -10.419522  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 835 23:27:10   -10.116034  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 836 23:27:18   -10.419610  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 837 23:27:27   -10.116176  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 838 23:27:35   -10.419694  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 839 23:27:44   -10.116310  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 840 23:27:52   -10.419775  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 841 23:28:00   -10.116437  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 842 23:28:09   -10.419854  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 843 23:28:17   -10.116557  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 844 23:28:26   -10.419929  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 845 23:28:34   -10.116671  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 846 23:28:42   -10.420001  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 847 23:28:51   -10.116779  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 848 23:28:59   -10.420071  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 849 23:29:08   -10.116882  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 850 23:29:16   -10.420138  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 851 23:29:25   -10.116980  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 852 23:29:33   -10.420202  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 853 23:29:42   -10.117073  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 854 23:29:51   -10.420264  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 855 23:29:59   -10.117162  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 856 23:30:08   -10.420323  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 857 23:30:16   -10.117246  +1.18  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 858 23:30:24   -10.420380  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 859 23:30:33   -10.117327  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 860 23:30:41   -10.420435  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 861 23:30:50   -10.117404  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 862 23:30:58   -10.420488  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 863 23:31:06   -10.117477  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 864 23:31:15   -10.420538  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 865 23:31:23   -10.117547  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 866 23:31:32   -10.420587  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 867 23:31:40   -10.117614  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 868 23:31:49   -10.420633  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 869 23:31:57   -10.117678  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 870 23:32:05   -10.420678  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 871 23:32:14   -10.117739  +1.17  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 872 23:32:22   -10.420721  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 873 23:32:31   -10.117797  +1.17  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 874 23:32:39   -10.420762  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 875 23:32:47   -10.117852  +1.17  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 876 23:32:56   -10.420801  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 877 23:33:04   -10.117905  +1.17  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 878 23:33:13   -10.420839  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 879 23:33:21   -10.117955  +1.17  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 880 23:33:29   -10.420876  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 881 23:33:38   -10.118003  +1.17  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 882 23:33:46   -10.420911  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 883 23:33:55   -10.118049  +1.17  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 884 23:34:03   -10.420944  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 885 23:34:11   -10.118092  +1.17  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 886 23:34:20   -10.420976  +0.71  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 887 23:34:28   -10.118134  +1.17  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 888 23:34:37   -10.421007  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 889 23:34:45   -10.118173  +1.17  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 890 23:34:54   -10.421037  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 891 23:35:02   -10.118211  +1.17  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 892 23:35:10   -10.421065  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 893 23:35:19   -10.118247  +1.17  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 894 23:35:27   -10.421093  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 895 23:35:35   -10.118281  +1.17  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 896 23:35:44   -10.421119  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 897 23:35:52   -10.118313  +1.17  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 898 23:36:01   -10.421144  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 899 23:36:09   -10.118343  +1.17  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 900 23:36:17   -10.421168  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 901 23:36:26   -10.118373  +1.17  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 902 23:36:34   -10.421192  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 903 23:36:43   -10.118400  +1.17  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 904 23:36:51   -10.421214  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 905 23:36:59   -10.118426  +1.17  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 906 23:37:08   -10.421236  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 907 23:37:16   -10.118451  +1.17  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 908 23:37:24   -10.421256  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 909 23:37:33   -10.118475  +1.17  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 910 23:37:41   -10.421276  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 911 23:37:50   -10.118497  +1.17  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 912 23:37:58   -10.421295  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 913 23:38:06   -10.118518  +1.17  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 914 23:38:15   -10.421313  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 915 23:38:23   -10.118537  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 916 23:38:32   -10.421331  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 917 23:38:40   -10.118556  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 918 23:38:48   -10.421348  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 919 23:38:57   -10.118574  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 920 23:39:05   -10.421364  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 921 23:39:14   -10.118590  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 922 23:39:22   -10.421380  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 923 23:39:30   -10.118606  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 924 23:39:39   -10.421394  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 925 23:39:47   -10.118621  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 926 23:39:56   -10.421409  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 927 23:40:04   -10.118634  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 928 23:40:12   -10.421423  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 929 23:40:21   -10.118647  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 930 23:40:29   -10.421436  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 931 23:40:38   -10.118659  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 932 23:40:46   -10.421449  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 933 23:40:54   -10.118671  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 934 23:41:03   -10.421461  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 935 23:41:11   -10.118681  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 936 23:41:20   -10.421473  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 937 23:41:28   -10.118691  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 938 23:41:36   -10.421484  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 939 23:41:45   -10.118700  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 940 23:41:53   -10.421495  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 941 23:42:02   -10.118709  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 942 23:42:10   -10.421506  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 943 23:42:18   -10.118717  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 944 23:42:27   -10.421516  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 945 23:42:35   -10.118724  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 946 23:42:44   -10.421525  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 947 23:42:52   -10.118730  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 948 23:43:00   -10.421535  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 949 23:43:09   -10.118737  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 950 23:43:17   -10.421543  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 951 23:43:25   -10.118742  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 952 23:43:34   -10.421552  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 953 23:43:42   -10.118747  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 954 23:43:51   -10.421560  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 955 23:43:59   -10.118752  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 956 23:44:07   -10.421568  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 957 23:44:16   -10.118756  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 958 23:44:24   -10.421576  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 959 23:44:33   -10.118760  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 960 23:44:41   -10.421583  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 961 23:44:50   -10.118763  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 962 23:44:58   -10.421590  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 963 23:45:07   -10.118766  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 964 23:45:15   -10.421597  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 965 23:45:24   -10.118769  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 966 23:45:32   -10.421604  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 967 23:45:40   -10.118771  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 968 23:45:49   -10.421610  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 969 23:45:57   -10.118773  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 970 23:46:05   -10.421616  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 971 23:46:14   -10.118774  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 972 23:46:22   -10.421622  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 973 23:46:31   -10.118775  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 974 23:46:39   -10.421627  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 975 23:46:47   -10.118776  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 976 23:46:56   -10.421633  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 977 23:47:04   -10.118777  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 978 23:47:13   -10.421638  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 979 23:47:21   -10.118778  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 980 23:47:29   -10.421643  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 981 23:47:38   -10.118778  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 982 23:47:46   -10.421648  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 983 23:47:54   -10.118778  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 984 23:48:03   -10.421652  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 985 23:48:11   -10.118778  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 986 23:48:20   -10.421657  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 987 23:48:28   -10.118777  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 988 23:48:36   -10.421661  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 989 23:48:45   -10.118776  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 990 23:48:53   -10.421665  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 991 23:49:01   -10.118776  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 992 23:49:10   -10.421669  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 993 23:49:18   -10.118775  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 994 23:49:27   -10.421673  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 995 23:49:35   -10.118773  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 996 23:49:43   -10.421676  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 997 23:49:52   -10.118772  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 998 23:50:00   -10.421680  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 999 23:50:09   -10.118771  +1.18  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:1000 23:50:17   -10.421683  +0.71  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed

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


