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

User:   aes38@compute-17
Date:   Mon Oct  2 15:23:40 2023
Arch:   x86_64
Pid:    1157873
CWD:    /users/home/aes38/Rydberg/new/ethylene/TPSS/fromg/eighthext
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:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: TPSS

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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: # Uniform distribution of occupation numbers 

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS 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 TPSS 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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 188.61 MiB
  Calculator: 42.81 MiB
    Density: 15.11 MiB
      Arrays: 15.00 MiB
      Localized functions: 0.10 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.40 MiB
      Arrays: 11.15 MiB
      XC: 1.24 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 15.30 MiB
      Arrays psit_nG: 13.23 MiB
      Eigensolver: 2.07 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

Number of atoms: 6
Number of atomic orbitals: 46
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 1. 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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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: L-BFGS 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
 

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

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 237.65 MiB
  Calculator: 42.81 MiB
    Density: 15.11 MiB
      Arrays: 15.00 MiB
      Localized functions: 0.10 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.40 MiB
      Arrays: 11.15 MiB
      XC: 1.24 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 15.30 MiB
      Arrays psit_nG: 13.23 MiB
      Eigensolver: 2.07 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

Number of atoms: 6
Number of atomic orbitals: 46
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
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        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
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    /         |                                                |  
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  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
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 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
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 |       /                                                /       
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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

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 15:24:12   -20.598533  +0.67  -4.61c   -0.0000           4
iter:   2 15:24:24   -22.871394  +0.47  -5.12c   -0.0000           5
iter:   3 15:24:40   -24.548714  +0.67  -4.77c   -0.0000           7
iter:   4 15:24:59   -25.610961  +1.41  -5.48c   -0.0000           8
iter:   5 15:25:22   -24.220946  +2.68  -4.88c   -0.0000          10
iter:   6 15:25:45   -24.344207  +2.69  -5.77c   -0.0000          10
iter:   7 15:26:08   -24.674715  +2.58  -5.54c   -0.0000          10
iter:   8 15:26:32   -25.240714  +2.38  -4.99c   -0.0000          10
iter:   9 15:26:57   -22.980886  +2.95  -4.36c   -0.0000          11
iter:  10 15:27:23   -20.852135  +3.08  -5.18c   -0.0000          11
iter:  11 15:27:48   -23.155225  +2.94  -5.02c   -0.0000          11
iter:  12 15:28:11   -24.098479  +2.81  -4.50c   -0.0000          10
iter:  13 15:28:34   -23.203625  +2.93  -4.49c   -0.0000          10
iter:  14 15:29:00   -20.964080  +3.08  -5.16c   -0.0000          11
iter:  15 15:29:23   -23.196079  +2.93  -4.70c   -0.0000          10
iter:  16 15:29:47   -24.075844  +2.81  -4.24c   -0.0000          10
iter:  17 15:30:10   -23.120978  +2.94  -4.80c   -0.0000          10
iter:  18 15:30:33   -20.659411  +3.08  -4.32c   -0.0000          10
iter:  19 15:30:56   -23.092233  +2.94  -4.13c   -0.0000          10
iter:  20 15:31:24   -24.062845  +2.81  -4.53c   -0.0000          12
iter:  21 15:31:47   -22.948132  +2.95  -5.09c   -0.0000          10
iter:  22 15:32:12   -20.016312  +3.11  -4.00c   -0.0000          11
iter:  23 15:32:35   -22.904527  +2.95  -4.58c   -0.0000          10
iter:  24 15:33:03   -24.043592  +2.81  -4.29c   -0.0000          12
iter:  25 15:33:26   -22.752629  +2.97  -5.34c   -0.0000          10
iter:  26 15:33:57   -19.282737  +3.15  -3.58    -0.0000          13
iter:  27 15:34:22   -22.698625  +2.97  -4.87c   -0.0000          11
iter:  28 15:34:45   -24.023514  +2.81  -4.33c   -0.0000          10
iter:  29 15:35:09   -22.542206  +2.98  -4.61c   -0.0000          10
iter:  30 15:35:48   -18.429407  +3.03  -3.25    +0.0000          17
iter:  31 15:36:20   -22.515109  +2.98  -2.83    +0.0000          14
iter:  32 15:36:54   -24.017985  +2.81  -4.57c   +0.0000          15
iter:  33 15:37:24   -22.576648  +2.97  -4.84c   +0.0000          13
iter:  34 15:38:10   -18.215597  +2.86  -2.91    +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  35 15:39:17   -26.346556  +1.86  -4.94c   -0.0000          21
iter:  36 15:39:56   -26.974371  +1.50  -4.61c   +0.0000          17
iter:  37 15:40:32   -27.245102  +1.09  -4.19c   +0.0000          16
iter:  38 15:41:11   -27.134710  +1.67  -5.47c   -0.0000          17
iter:  39 15:41:50   -26.377051  +2.40  -5.29c   -0.0000          17
iter:  40 15:42:27   -27.572367  +0.86  -5.20c   +0.0000          16
iter:  41 15:43:03   -27.608699  +0.75  -4.97c   +0.0000          16
iter:  42 15:43:38   -27.588918  +0.96  -4.76c   -0.0000          15
iter:  43 15:44:12   -27.634036  +0.29  -4.56c   +0.0000          15
iter:  44 15:44:47   -27.639714  +0.36  -4.82c   +0.0000          15
iter:  45 15:45:14   -27.644395  +0.28  -4.13c   +0.0000          12
iter:  46 15:45:47   -27.650263  +0.54  -4.32c   +0.0000          14
iter:  47 15:46:21   -27.631825  +0.52  -4.41c   +0.0000          15
iter:  48 15:47:00   -27.649871  +0.34  -2.93    +0.0000          17
iter:  49 15:47:34   -27.656105  +0.23  -5.06c   +0.0000          15
iter:  50 15:48:02   -27.663245  -0.13  -4.73c   +0.0000          12
iter:  51 15:48:32   -27.655408  +0.26  -4.65c   -0.0000          13
iter:  52 15:49:03   -27.658968  +0.08  -4.24c   -0.0000          13
iter:  53 15:49:39   -27.651705  +0.31  -4.34c   -0.0000          16
iter:  54 15:50:18   -27.644286  +0.47  -4.85c   -0.0000          17
iter:  55 15:50:59   -27.627795  +0.62  -5.54c   -0.0000          18
iter:  56 15:51:40   -27.481188  +1.36  -4.96c   -0.0000          18
iter:  57 15:52:19   -27.618183  +0.71  -4.80c   -0.0000          17
iter:  58 15:53:00   -27.489154  +1.18  -5.11c   -0.0000          18
iter:  59 15:53:44   -27.626328  +0.65  -5.13c   -0.0000          19
iter:  60 15:54:25   -27.476052  +1.27  -4.55c   -0.0000          18
iter:  61 15:55:06   -27.027957  +1.76  -5.47c   -0.0000          18
iter:  62 15:55:29   -26.285736  +2.09  -2.76    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  63 15:56:10   -25.575852  +1.06  -4.25c   -0.0000           9
iter:  64 15:56:42   -26.382561  +1.56  -3.69    -0.0000          14
iter:  65 15:57:06   -25.675460  +2.42  -2.89    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  66 15:57:36   -27.624888  +1.35  -4.42c   -0.0000           6
iter:  67 15:57:50   -27.497210  +1.92  -3.82    -0.0000           6
iter:  68 15:58:11   -26.933438  +2.22  -5.31c   -0.0000           9
iter:  69 15:58:30   -27.085849  +2.09  -4.56c   -0.0000           8
iter:  70 15:58:49   -27.493151  +1.76  -5.42c   -0.0000           8
iter:  71 15:59:10   -27.920211  +0.86  -5.46c   -0.0000           9
iter:  72 15:59:33   -27.870537  +1.60  -5.75c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  73 16:00:56   -24.340728  +2.08  -4.58c   +0.0000          29
iter:  74 16:01:57   -23.508378  +2.64  -4.49c   +0.0000          27
iter:  75 16:03:53   -25.721539  +1.97  -4.89c   +0.0000          51
iter:  76 16:05:27   -26.594351  +1.63  -4.14c   +0.0000          42
iter:  77 16:06:48   -27.140536  +0.88  -4.61c   +0.0000          36
iter:  78 16:07:54   -27.201038  +0.93  -4.65c   +0.0000          29
iter:  79 16:08:58   -27.031432  +1.67  -5.05c   +0.0000          28
iter:  80 16:10:10   -27.200474  +1.53  -5.10c   +0.0000          32
iter:  81 16:11:12   -27.423996  +0.89  -4.97c   +0.0000          27
iter:  82 16:12:22   -27.400900  +1.03  -4.50c   +0.0000          31
iter:  83 16:13:34   -27.369103  +1.40  -3.92    +0.0000          32
iter:  84 16:14:49   -27.455386  +1.06  -3.66    +0.0000          33
iter:  85 16:16:01   -27.244777  +1.69  -4.63c   -0.0000          32
iter:  86 16:17:11   -27.511998  +1.09  -5.00c   -0.0000          31
iter:  87 16:18:26   -27.614153  +0.80  -4.20c   +0.0000          33
iter:  88 16:19:34   -27.641605  +0.71  -5.38c   +0.0000          30
iter:  89 16:20:44   -27.653783  +0.60  -4.29c   +0.0000          31
iter:  90 16:21:52   -27.683373  +0.45  -4.16c   +0.0000          30
iter:  91 16:23:02   -27.673370  +0.73  -4.40c   +0.0000          31
iter:  92 16:26:49   -27.643558  +0.83  -1.82    +0.0000         101
iter:  93 16:27:38   -27.562675  +1.12  -4.38c   -0.0000          14
iter:  94 16:27:54   -27.703452  +0.63  -2.75    -0.0000           7
iter:  95 16:28:13   -27.736250  +0.55  -3.29    +0.0000           8
iter:  96 16:28:27   -27.752804  +0.26  -4.61c   -0.0000           6
iter:  97 16:32:15   -27.746341  +0.54  -1.79    -0.0000         101
iter:  98 16:33:05   -27.496603  +0.95  -5.08c   +0.0000          14
iter:  99 16:33:20   -27.716255  +0.53  -4.32c   +0.0000           6
iter: 100 16:33:43   -27.764395  +0.44  -3.93    +0.0000          10
iter: 101 16:33:57   -27.781426  +0.05  -4.26c   +0.0000           6
iter: 102 16:34:18   -27.776385  +0.57  -3.79    +0.0000           9
iter: 103 16:34:35   -27.752017  +0.53  -4.20c   +0.0000           7
iter: 104 16:34:54   -27.757125  +0.46  -4.65c   +0.0000           8
iter: 105 16:35:15   -27.654310  +0.83  -4.84c   -0.0000           9
iter: 106 16:35:38   -27.608656  +1.10  -5.98c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 107 16:36:36   -25.451247  +2.27  -3.78    +0.0000          19
iter: 108 16:37:08   -25.543729  +2.34  -4.66c   +0.0000          14
iter: 109 16:37:31   -15.690763  +3.00  -3.31    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 110 16:38:26   -25.369356  +2.16  -4.02c   +0.0000          16
iter: 111 16:39:06   -27.140857  +1.10  -4.20c   -0.0000          17
iter: 112 16:41:44   -27.508946  +0.76  -1.83    -0.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter: 113 16:45:54   -27.642912  +0.58  -2.83    -0.0000         101
iter: 114 16:46:44   -26.601478  +2.22  -5.67c   -0.0000          22
iter: 115 16:47:46   -27.456024  +0.97  -3.65    -0.0000          27
iter: 116 16:48:31   -27.156417  +1.74  -5.28c   -0.0000          20
iter: 117 16:52:20   -27.578190  +1.62  -1.86    -0.0000         101
iter: 118 16:53:02   -27.855288  +1.08  -4.96c   -0.0000           9
iter: 119 16:53:18   -27.884043  +1.18  -4.38c   -0.0000           7
iter: 120 16:53:42   -28.046402  +1.44  -2.82    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 121 16:54:37   -16.263033  +3.39  -5.14c   +0.0000          18
iter: 122 16:55:12   -15.500712  +3.42  -4.26c   -0.0000          15
iter: 123 16:57:00   -27.036225  +1.61  -4.14c   -0.0000          48
iter: 124 16:58:02   -27.184321  +1.01  -4.73c   -0.0000          27
iter: 125 16:59:04   -26.878083  +1.93  -4.75c   -0.0000          27
iter: 126 17:00:05   -27.060088  +1.77  -4.40c   +0.0000          27
iter: 127 17:01:13   -27.037941  +1.92  -4.16c   +0.0000          30
iter: 128 17:02:21   -26.880637  +2.10  -4.20c   +0.0000          30
iter: 129 17:06:10   -27.486344  +1.30  -2.71    +0.0000         101
iter: 130 17:07:54   -27.102339  +1.74  -5.00c   +0.0000          46
iter: 131 17:09:10   -27.548244  +1.42  -4.04c   +0.0000          33
iter: 132 17:09:56   -26.876181  +1.87  -2.25    +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 133 17:10:53   -26.682910  +1.97  -3.36    +0.0000          19
iter: 134 17:11:34   -27.427595  +1.19  -4.69c   -0.0000          18
iter: 135 17:11:57   -27.623392  +1.25  -1.81    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 136 17:12:37   -27.409815  +1.40  -4.36c   +0.0000          11
iter: 137 17:12:58   -27.532834  +1.02  -4.64c   +0.0000           9
iter: 138 17:13:17   -27.548441  +1.17  -4.03c   +0.0000           8
iter: 139 17:13:40   -27.689462  +1.50  -4.19c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 140 17:14:20   -27.471936  +1.27  -2.92    +0.0000          10
iter: 141 17:14:34   -27.604413  +0.48  -4.60c   -0.0000           6
iter: 142 17:14:53   -27.600558  +0.71  -4.58c   +0.0000           8
iter: 143 17:15:09   -27.572798  +0.96  -3.85    -0.0000           7
iter: 144 17:15:35   -27.647960  +1.30  -4.40c   -0.0000          11
iter: 145 17:15:58   -27.770983  +1.12  -4.42c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 146 17:16:40   -27.550931  +1.09  -5.34c   +0.0000          11
iter: 147 17:16:56   -27.649039  +0.12  -4.26c   +0.0000           7
iter: 148 17:17:17   -27.654856  +0.05  -4.64c   -0.0000           9
iter: 149 17:17:29   -27.657540  -0.10  -4.40c   +0.0000           5
iter: 150 17:17:44   -27.660230c -0.36  -4.72c   -0.0000           6
iter: 151 17:17:53   -27.657201c -0.11  -4.33c   +0.0000           4
iter: 152 17:18:05   -27.657091c -0.12  -4.09c   +0.0000           5
iter: 153 17:18:18   -27.661745c -0.16  -3.92    -0.0000           5
iter: 154 17:18:32   -27.663550  -0.15  -4.70c   +0.0000           6
iter: 155 17:18:47   -27.666647c -0.64  -4.66c   -0.0000           6
iter: 156 17:18:59   -27.667082c -0.61  -4.47c   -0.0000           5
iter: 157 17:19:13   -27.666787c -0.46  -4.74c   -0.0000           6
iter: 158 17:19:27   -27.664727c -0.49  -4.93c   -0.0000           6
iter: 159 17:19:39   -27.665620c -0.86  -4.65c   -0.0000           5
iter: 160 17:19:51   -27.665716c -0.79  -4.20c   -0.0000           5
iter: 161 17:20:03   -27.665212c -0.83  -4.17c   -0.0000           5
iter: 162 17:20:15   -27.664953c -1.00  -4.56c   -0.0000           5
iter: 163 17:20:27   -27.664711c -0.97  -4.47c   -0.0000           5
iter: 164 17:20:39   -27.664620c -1.21  -4.55c   -0.0000           5
iter: 165 17:20:54   -27.664604c -1.20  -4.89c   -0.0000           6
iter: 166 17:21:06   -27.664298c -1.07  -4.27c   -0.0000           5
iter: 167 17:21:15   -27.664170c -1.03  -4.64c   -0.0000           4
iter: 168 17:21:30   -27.664280c -1.17  -4.83c   -0.0000           6
iter: 169 17:21:37   -27.664421c -1.30  -4.47c   -0.0000           3
iter: 170 17:21:49   -27.664316c -1.38  -4.42c   -0.0000           5
iter: 171 17:21:59   -27.664132c -1.42  -3.98    -0.0000           4
iter: 172 17:22:11   -27.664033c -1.52  -4.75c   -0.0000           5
iter: 173 17:22:17   -27.664060c -1.70  -4.73c   -0.0000           2
iter: 174 17:22:22   -27.664072c -1.86  -4.55c   -0.0000           2
iter: 175 17:22:34   -27.664117c -2.04  -4.65c   -0.0000           5
iter: 176 17:22:41   -27.664121c -2.15  -4.78c   -0.0000           3
iter: 177 17:22:49   -27.664088c -2.22  -4.71c   -0.0000           3
iter: 178 17:22:56   -27.663988c -2.15  -4.87c   -0.0000           3
iter: 179 17:23:04   -27.663796c -1.79  -4.80c   -0.0000           3
iter: 180 17:23:11   -27.663680c -2.00  -5.25c   -0.0000           3
iter: 181 17:23:19   -27.663531c -1.84  -4.85c   -0.0000           3
iter: 182 17:23:27   -27.663390c -1.78  -4.52c   -0.0000           3
iter: 183 17:23:38   -27.663424c -1.83  -4.38c   -0.0000           5
iter: 184 17:23:51   -27.663369c -1.64  -4.74c   -0.0000           5
iter: 185 17:23:56   -27.663441c -1.99  -4.59c   -0.0000           2
iter: 186 17:24:08   -27.663500c -2.18  -4.82c   -0.0000           5
iter: 187 17:24:18   -27.663437c -2.06  -4.06c   -0.0000           4
iter: 188 17:24:25   -27.663304c -1.89  -4.98c   +0.0000           3
iter: 189 17:24:33   -27.663153c -1.84  -5.12c   -0.0000           3
iter: 190 17:24:40   -27.663119c -1.94  -4.89c   -0.0000           3
iter: 191 17:24:52   -27.663050c -1.92  -4.70c   -0.0000           5
iter: 192 17:25:02   -27.663062c -2.15  -4.26c   -0.0000           4
iter: 193 17:25:10   -27.662997c -1.88  -4.86c   -0.0000           3
iter: 194 17:25:17   -27.662877c -1.87  -4.84c   -0.0000           3
iter: 195 17:25:25   -27.662870c -2.08  -5.12c   -0.0000           3
iter: 196 17:25:32   -27.662712c -1.73  -4.74c   -0.0000           3
iter: 197 17:25:40   -27.662691c -1.92  -4.79c   -0.0000           3
iter: 198 17:25:47   -27.662662c -1.76  -4.82c   -0.0000           3
iter: 199 17:25:55   -27.662585c -1.72  -4.85c   -0.0000           3
iter: 200 17:26:02   -27.662426c -1.59  -4.92c   -0.0000           3
iter: 201 17:26:10   -27.662371c -1.70  -4.82c   -0.0000           3
iter: 202 17:26:17   -27.662232c -1.55  -4.87c   -0.0000           3
iter: 203 17:26:25   -27.662140c -1.69  -5.00c   -0.0000           3
iter: 204 17:26:32   -27.662206c -1.89  -4.91c   -0.0000           3
iter: 205 17:26:40   -27.662210c -1.95  -5.11c   -0.0000           3
iter: 206 17:26:47   -27.662134c -1.83  -5.00c   -0.0000           3
iter: 207 17:26:55   -27.662057c -1.74  -5.11c   -0.0000           3
iter: 208 17:27:05   -27.661755c -1.38  -5.17c   -0.0000           4
iter: 209 17:27:14   -27.661656c -1.35  -5.03c   -0.0000           4
iter: 210 17:27:29   -27.661420c -1.29  -4.69c   -0.0000           6
iter: 211 17:27:36   -27.661400c -1.36  -4.74c   -0.0000           3
iter: 212 17:27:44   -27.661044c -1.15  -4.54c   -0.0000           3
iter: 213 17:27:58   -27.660335c -0.92  -4.50c   -0.0000           6
iter: 214 17:28:12   -27.659912c -0.88  -4.52c   -0.0000           6
iter: 215 17:28:26   -27.659082c -0.67  -4.37c   -0.0000           6
iter: 216 17:29:19   -27.657443c +1.16  -4.08c   -0.0000          23
iter: 217 17:29:36   -27.638752  +0.28  -4.63c   -0.0000           7
iter: 218 17:29:52   -27.653724  +0.17  -4.56c   -0.0000           7
iter: 219 17:30:06   -27.659302  -0.40  -4.68c   -0.0000           6
iter: 220 17:30:23   -27.652348  -0.07  -4.87c   -0.0000           7
iter: 221 17:30:41   -27.398244  +1.24  -4.49c   -0.0000           8
iter: 222 17:31:00   -26.845395  +1.68  -4.68c   -0.0000           8
iter: 223 17:31:19   -26.048988  +1.94  -4.49c   -0.0000           8
iter: 224 17:31:35   -25.258621  +2.07  -4.03c   -0.0000           7
iter: 225 17:31:54   -24.395338  +2.18  -3.47    -0.0000           8
iter: 226 17:32:13   -23.271462  +2.31  -4.33c   -0.0000           8
iter: 227 17:32:30   -24.389026  +2.18  -3.93    -0.0000           7
iter: 228 17:32:48   -25.388483  +2.04  -4.74c   -0.0000           8
iter: 229 17:33:07   -26.214666  +1.86  -4.06c   -0.0000           8
iter: 230 17:33:26   -26.884614  +1.59  -4.77c   -0.0000           8
iter: 231 17:33:43   -26.891075  +1.68  -3.31    -0.0000           7
iter: 232 17:34:01   -27.116461  +1.57  -4.25c   -0.0000           8
iter: 233 17:34:18   -26.827811  +1.71  -3.90    -0.0000           7
iter: 234 17:34:34   -27.008237  +1.46  -4.93c   -0.0000           7
iter: 235 17:34:53   -27.030039  +1.39  -4.32c   -0.0000           8
iter: 236 17:35:16   -27.229429  +1.57  -3.25    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 237 17:35:58   -27.732977  +1.13  -3.26    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 238 17:36:40   -27.632934  +0.51  -4.38c   +0.0000          10
iter: 239 17:36:56   -27.660204  +0.06  -3.93    +0.0000           7
iter: 240 17:37:13   -27.663110  +0.07  -4.59c   +0.0000           7
iter: 241 17:37:27   -27.673517  -0.40  -4.70c   +0.0000           6
iter: 242 17:37:39   -27.675075  -0.56  -4.39c   +0.0000           5
iter: 243 17:37:51   -27.675222c -0.63  -3.69    +0.0000           5
iter: 244 17:38:05   -27.673999c -0.48  -4.63c   +0.0000           6
iter: 245 17:38:19   -27.673151c -0.31  -4.40c   +0.0000           6
iter: 246 17:38:34   -27.672310c -0.42  -4.39c   +0.0000           6
iter: 247 17:38:44   -27.664538  -0.13  -4.44c   +0.0000           4
iter: 248 17:39:03   -27.661718  -0.00  -4.51c   +0.0000           8
iter: 249 17:39:19   -27.661833c +0.07  -4.42c   +0.0000           7
iter: 250 17:39:42   -27.654824  +0.26  -4.71c   +0.0000          10
iter: 251 17:40:01   -27.646220  +0.42  -4.08c   +0.0000           8
iter: 252 17:40:24   -27.631031  +0.62  -2.74    +0.0000          10
iter: 253 17:44:12   -27.621680  +1.06  -1.82    +0.0000         101
iter: 254 17:44:35   -27.777098  +1.04  -2.58    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 255 17:45:24   -27.671743  +0.86  -4.64c   -0.0000          14
iter: 256 17:45:38   -27.725219  +0.41  -4.44c   -0.0000           6
iter: 257 17:46:01   -27.665743  +0.85  -3.79    -0.0000          10
iter: 258 17:46:38   -27.693122  +1.08  -4.32c   +0.0000          16
iter: 259 17:47:03   -27.759640  +0.12  -4.29c   +0.0000          11
iter: 260 17:47:24   -27.761204  +0.26  -4.04c   +0.0000           9
iter: 261 17:47:41   -27.734443  +0.62  -4.15c   -0.0000           7
iter: 262 17:48:09   -27.747018  +0.67  -3.13    -0.0000          12
iter: 263 17:48:34   -27.824805  -0.05  -4.42c   +0.0000          11
iter: 264 17:48:58   -27.839207  +0.42  -3.38    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 265 17:49:37   -24.601767  +1.90  -4.98c   -0.0000           9
iter: 266 17:50:00   -22.637480  +2.18  -2.33    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 267 17:50:44   -27.724927  +0.96  -3.86    +0.0000          11
iter: 268 17:51:03   -27.772468  +0.91  -4.24c   +0.0000           8
iter: 269 17:51:26   -27.759559  +1.20  -2.64    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 270 17:51:52   -23.961150  +2.94  -0.93    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 271 17:52:54   -25.261662  +1.79  -4.57c   -0.0000          16
iter: 272 17:53:21   -25.763332  +1.35  -4.69c   -0.0000          12
iter: 273 17:53:45   -24.079975  +2.30  -3.01    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 274 17:54:47   -25.802402  +1.57  -4.67c   +0.0000          24
iter: 275 17:58:36   -26.357353  +1.38  -3.10    -0.0000         101
iter: 276 17:59:34   -26.646069  +1.26  -3.93    +0.0000          17
iter: 277 18:00:28   -26.507883  +1.75  -4.21c   +0.0000          24
iter: 278 18:00:51   -26.279655  +1.90  -4.37c   +0.0000          10
iter: 279 18:01:23   -25.256486  +1.53  -5.33c   +0.0000          14
iter: 280 18:02:00   -25.141516  +1.30  -5.60c   +0.0000          16
iter: 281 18:02:26   -25.207218  +1.54  -4.11c   +0.0000          11
iter: 282 18:02:58   -26.252050  +1.97  -4.08c   +0.0000          14
iter: 283 18:03:30   -25.567567  +1.56  -4.72c   +0.0000          14
iter: 284 18:04:07   -25.245703  +1.33  -4.85c   +0.0000          16
iter: 285 18:04:44   -25.207863  +1.13  -4.25c   +0.0000          16
iter: 286 18:05:25   -24.774661  +1.12  -4.82c   +0.0000          18
iter: 287 18:05:48   -24.359295  +1.25  -4.13c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 288 18:06:25   -16.285823  +3.28  -2.33    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 289 18:06:58   -26.368371  +1.64  -4.73c   +0.0000           8
iter: 290 18:07:28   -27.218181  +0.97  -4.53c   -0.0000          13
iter: 291 18:07:49   -27.424037  +0.68  -4.88c   +0.0000           9
iter: 292 18:08:21   -27.491226  +0.93  -4.74c   -0.0000          14
iter: 293 18:08:42   -27.220453  +1.80  -4.65c   +0.0000           9
iter: 294 18:09:12   -27.597553  +0.73  -3.03    +0.0000          13
iter: 295 18:09:45   -27.612066  +0.87  -5.23c   +0.0000          14
iter: 296 18:10:30   -27.632121  +0.89  -5.12c   +0.0000          20
iter: 297 18:11:09   -27.669026  +0.42  -5.34c   +0.0000          17
iter: 298 18:11:52   -27.695835  +0.06  -4.80c   +0.0000          19
iter: 299 18:12:25   -27.704071  +0.24  -5.33c   +0.0000          14
iter: 300 18:12:59   -27.708044  +0.51  -4.97c   +0.0000          15
iter: 301 18:13:50   -27.732157  +0.56  -5.46c   +0.0000          22
iter: 302 18:14:24   -27.777528  +0.16  -3.85    +0.0000          15
iter: 303 18:14:47   -27.807595  +0.70  -1.83    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 304 18:15:24   -27.719392  +1.03  -4.18c   +0.0000           9
iter: 305 18:15:45   -27.752562  +0.90  -2.71    +0.0000           9
iter: 306 18:16:13   -27.768356  +0.59  -4.25c   -0.0000          12
iter: 307 18:16:39   -27.803191  +0.36  -4.30c   +0.0000          11
iter: 308 18:20:26   -27.820291  -0.11  -1.79    -0.0000         101
iter: 309 18:25:23   -27.841721  +0.36  -1.81    +0.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter: 310 18:25:49   -27.829555  +0.37  -0.99    -0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 311 18:26:45   -27.821518  -0.09  -3.35    -0.0000          13
iter: 312 18:27:10   -27.797187  +0.79  -2.73    -0.0000          11
iter: 313 18:30:59   -27.820249  +0.46  -1.87    -0.0000         101
iter: 314 18:31:22   -27.469227  +1.80  -3.86    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 315 18:32:56   -26.146158  +2.00  -3.80    +0.0000          33
iter: 316 18:33:54   -26.155839  +2.05  -4.17c   +0.0000          25
iter: 317 18:35:20   -26.796694  +1.81  -4.11c   +0.0000          38
iter: 318 18:36:55   -27.264688  +1.21  -4.10c   +0.0000          42
iter: 319 18:40:18   -27.549486  +1.77  -2.02    +0.0000          90
MOM has detected variational collapse, occupied orbitals have changed
iter: 320 18:40:58   -27.682496  +1.11  -3.88    +0.0000           8
iter: 321 18:41:21   -27.727240  +1.41  -2.41    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 322 18:41:58   -27.488733  +1.38  -4.54c   +0.0000          10
iter: 323 18:42:19   -27.603007  +0.37  -4.24c   +0.0000           9
iter: 324 18:42:38   -27.559780  +1.03  -4.01c   +0.0000           8
iter: 325 18:43:01   -27.608813  +0.65  -5.32c   +0.0000          10
iter: 326 18:43:27   -27.600423  +0.67  -4.04c   +0.0000          11
iter: 327 18:43:55   -27.623059  +0.59  -4.60c   +0.0000          12
iter: 328 18:44:17   -27.644617  +0.11  -4.30c   +0.0000           9
iter: 329 18:44:47   -27.643532  +0.52  -4.74c   +0.0000          13
iter: 330 18:45:17   -27.650433  +0.08  -4.02c   +0.0000          13
iter: 331 18:45:37   -27.660557  -0.29  -3.62    +0.0000           9
iter: 332 18:45:59   -27.655168  +0.11  -3.50    +0.0000           9
iter: 333 18:46:24   -27.663519  -0.23  -3.02    +0.0000          11
iter: 334 18:46:45   -27.664957  -0.37  -3.42    +0.0000           9
iter: 335 18:47:22   -27.663128c +0.67  -4.62c   +0.0000          16
iter: 336 18:47:48   -27.654632  +0.13  -4.10c   +0.0000          11
iter: 337 18:48:16   -27.663193  -0.34  -4.47c   +0.0000          12
iter: 338 18:48:44   -27.665575  -0.24  -3.28    +0.0000          12
iter: 339 18:49:12   -27.666281c -0.66  -3.89    +0.0000          12
iter: 340 18:49:28   -27.664721c -0.39  -3.50    +0.0000           7
iter: 341 18:49:42   -27.664888c -0.51  -4.74c   +0.0000           6
iter: 342 18:50:08   -27.664313c -0.55  -3.52    +0.0000          11
iter: 343 18:50:27   -27.664993c -0.74  -3.27    +0.0000           8
iter: 344 18:50:48   -27.665469c -0.77  -4.26c   +0.0000           9
iter: 345 18:51:13   -27.664296c -0.58  -4.14c   +0.0000          11
iter: 346 18:51:39   -27.664535c -0.86  -3.96    +0.0000          11
iter: 347 18:52:00   -27.664877c -1.03  -5.43c   +0.0000           9
iter: 348 18:52:07   -27.664685c -0.96  -4.66c   +0.0000           3
iter: 349 18:52:26   -27.664332c -0.94  -3.81    +0.0000           8
iter: 350 18:52:38   -27.664423c -1.11  -4.31c   +0.0000           5
iter: 351 18:52:57   -27.664356c -0.47  -4.37c   +0.0000           8
iter: 352 18:53:11   -27.664213c -0.88  -4.59c   +0.0000           6
iter: 353 18:53:19   -27.664551c -1.23  -4.73c   +0.0000           3
iter: 354 18:53:37   -27.664584c -1.39  -3.49    +0.0000           8
iter: 355 18:53:57   -27.664418c -1.55  -4.28c   +0.0000           8
iter: 356 18:54:11   -27.664146c -1.58  -4.53c   +0.0000           6
iter: 357 18:54:25   -27.663617c -1.32  -4.25c   +0.0000           6
iter: 358 18:54:44   -27.663646c -1.42  -3.27    +0.0000           8
iter: 359 18:55:03   -27.663600c -1.38  -4.04c   +0.0000           8
iter: 360 18:55:22   -27.663647c -1.51  -4.47c   +0.0000           8
iter: 361 18:55:36   -27.663846c -1.59  -4.45c   +0.0000           6
iter: 362 18:55:48   -27.663880c -1.69  -3.88    +0.0000           5
iter: 363 18:55:55   -27.663874c -1.69  -5.08c   +0.0000           3
iter: 364 18:56:10   -27.663758c -1.49  -4.38c   +0.0000           6
iter: 365 18:56:28   -27.663711c -1.66  -4.81c   +0.0000           8
iter: 366 18:56:40   -27.663774c -1.85  -4.57c   +0.0000           5
iter: 367 18:56:46   -27.663729c -2.10  -4.90c   +0.0000           2
iter: 368 18:57:00   -27.663588c -1.87  -4.40c   +0.0000           6
iter: 369 18:57:05   -27.663582c -1.94  -4.68c   +0.0000           2
iter: 370 18:57:24   -27.663494c -1.59  -3.80    +0.0000           8
iter: 371 18:57:36   -27.663582c -2.11  -4.39c   +0.0000           5
iter: 372 18:57:55   -27.663640c -1.93  -3.03    +0.0000           8
iter: 373 18:58:00   -27.663616c -2.00  -4.65c   +0.0000           2
iter: 374 18:58:28   -27.663032c -0.75  -4.24c   +0.0000          12
iter: 375 18:58:54   -27.663522c -2.04  -3.97    +0.0000          11
iter: 376 18:59:13   -27.663548c -2.57  -3.29    +0.0000           8
iter: 377 18:59:18   -27.663523c -2.61  -4.70c   +0.0000           2
iter: 378 18:59:37   -27.663235c -1.71  -4.63c   +0.0000           8
iter: 379 18:59:49   -27.663381c -2.17  -4.90c   +0.0000           5
iter: 380 19:00:05   -27.663404c -1.68  -3.60    +0.0000           7
iter: 381 19:00:17   -27.663397c -2.11  -4.00c   +0.0000           5
iter: 382 19:00:38   -27.663366c -1.56  -3.90    +0.0000           9
iter: 383 19:00:57   -27.663395c -2.37  -4.35c   +0.0000           8
iter: 384 19:01:02   -27.663425c -2.50  -4.67c   +0.0000           2
iter: 385 19:01:21   -27.663465c -0.80  -3.94    +0.0000           8
iter: 386 19:01:46   -27.663430c -2.07  -3.96    +0.0000          11
iter: 387 19:02:05   -27.663422c -2.64  -3.48    +0.0000           8
iter: 388 19:02:08   -27.663434c -2.77  -5.34c   +0.0000           1
iter: 389 19:02:23   -27.663396c -1.74  -4.12c   +0.0000           6
iter: 390 19:02:35   -27.663433c -2.25  -3.75    +0.0000           5
iter: 391 19:03:02   -27.663478c -1.37  -5.03c   +0.0000          12
iter: 392 19:03:21   -27.663442c -2.48  -3.73    +0.0000           8
iter: 393 19:03:40   -27.663429c -2.59  -4.44c   +0.0000           8
iter: 394 19:03:43   -27.663430c -2.81  -5.66c   +0.0000           1
iter: 395 19:04:02   -27.663381c -1.89  -4.71c   +0.0000           8
iter: 396 19:04:18   -27.663412c -2.92  -3.72    +0.0000           7
iter: 397 19:04:22   -27.663410c -3.04  -5.49c   +0.0000           1
iter: 398 19:04:40   -27.663333c -1.72  -3.77    +0.0000           8
iter: 399 19:04:57   -27.663393c -2.51  -4.19c   +0.0000           7
iter: 400 19:05:00   -27.663382c -2.64  -5.31c   +0.0000           1
iter: 401 19:05:25   -27.663293c -1.40  -4.62c   +0.0000          11
iter: 402 19:05:44   -27.663346c -2.06  -4.46c   +0.0000           8
iter: 403 19:06:03   -27.663364c -2.37  -3.80    +0.0000           8
iter: 404 19:06:08   -27.663368c -2.51  -4.75c   +0.0000           2
iter: 405 19:06:29   -27.663379c -0.71  -3.81    +0.0000           9
iter: 406 19:06:57   -27.663354c -2.50  -4.57c   +0.0000          12
iter: 407 19:07:09   -27.663361c -3.01  -3.50    +0.0000           5
iter: 408 19:07:21   -27.663364c -3.25  -4.66c   +0.0000           5
iter: 409 19:07:42   -27.663355c -1.92  -5.00c   +0.0000           9
iter: 410 19:07:47   -27.663366c -2.06  -4.49c   +0.0000           2
iter: 411 19:08:15   -27.663028c -0.57  -4.18c   +0.0000          12
iter: 412 19:08:39   -27.663405c -1.85  -4.64c   +0.0000          10
iter: 413 19:09:06   -27.663335c -1.56  -5.09c   +0.0000          12
iter: 414 19:09:27   -27.663365c -2.89  -4.08c   +0.0000           9
iter: 415 19:09:33   -27.663364c -3.30  -4.57c   +0.0000           2
iter: 416 19:09:45   -27.663357c -2.29  -4.37c   +0.0000           5
iter: 417 19:09:57   -27.663360c -2.85  -3.88    +0.0000           5
iter: 418 19:10:15   -27.663339c -2.60  -4.51c   +0.0000           8
iter: 419 19:10:18   -27.663339c -2.74  -5.68c   +0.0000           1
iter: 420 19:10:44   -27.663346c -0.91  -4.11c   +0.0000          11
iter: 421 19:11:09   -27.663347c -2.55  -4.18c   +0.0000          11
iter: 422 19:11:30   -27.663337c -3.06  -4.93c   +0.0000           9
iter: 423 19:11:33   -27.663335c -3.16  -5.66c   +0.0000           1
iter: 424 19:11:57   -27.663310c -1.32  -4.35c   +0.0000          10
iter: 425 19:12:20   -27.663344c -2.79  -3.28    +0.0000          10
iter: 426 19:12:23   -27.663346c -2.87  -5.43c   +0.0000           1
iter: 427 19:12:53   -27.663275c -0.84  -4.30c   +0.0000          13
iter: 428 19:13:18   -27.663319c -2.33  -4.61c   +0.0000          11
iter: 429 19:13:30   -27.663333c -2.94  -3.87    +0.0000           5
iter: 430 19:13:36   -27.663328c -3.15  -4.56c   +0.0000           2
iter: 431 19:14:02   -27.663304c -2.00  -3.76    +0.0000          11
iter: 432 19:14:16   -27.663333c -2.49  -4.63c   +0.0000           6
iter: 433 19:14:41   -27.663299c -1.50  -4.19c   +0.0000          11
iter: 434 19:15:12   -27.663310c -2.78  -4.15c   +0.0000          13
iter: 435 19:15:17   -27.663310c -2.89  -5.01c   +0.0000           2
iter: 436 19:15:45   -27.663346c -1.00  -2.98    +0.0000          12
iter: 437 19:16:12   -27.663324c -2.51  -4.94c   +0.0000          12
iter: 438 19:16:18   -27.663329c -2.67  -4.81c   +0.0000           2
iter: 439 19:16:48   -27.663317c -0.79  -4.30c   +0.0000          13
iter: 440 19:17:13   -27.663302c -2.41  -3.89    +0.0000          11
iter: 441 19:17:32   -27.663316c -2.80  -2.95    +0.0000           8
iter: 442 19:17:37   -27.663316c -2.91  -4.83c   +0.0000           2
iter: 443 19:18:03   -27.663270c -1.15  -3.30    +0.0000          11
iter: 444 19:18:28   -27.663297c -2.71  -3.79    +0.0000          11
iter: 445 19:18:33   -27.663297c -2.83  -4.81c   +0.0000           2
iter: 446 19:18:59   -27.663334c -1.09  -3.67    +0.0000          11
iter: 447 19:19:20   -27.663318c -2.27  -4.25c   +0.0000           9
iter: 448 19:19:39   -27.663307c -2.40  -4.11c   +0.0000           8
iter: 449 19:19:51   -27.663296c -2.65  -4.15c   +0.0000           5
iter: 450 19:20:12   -27.663296c -2.03  -4.42c   +0.0000           9
iter: 451 19:20:31   -27.663301c -2.71  -3.73    +0.0000           8
iter: 452 19:20:49   -27.663281c -2.43  -4.27c   +0.0000           8
iter: 453 19:20:55   -27.663282c -2.53  -4.73c   +0.0000           2
iter: 454 19:21:21   -27.663314c -0.92  -3.83    +0.0000          11
iter: 455 19:21:48   -27.663302c -2.38  -4.57c   +0.0000          12
iter: 456 19:22:07   -27.663281c -2.65  -4.25c   +0.0000           8
iter: 457 19:22:12   -27.663280c -2.73  -4.68c   +0.0000           2
iter: 458 19:22:38   -27.663195c -1.28  -3.83    +0.0000          11
iter: 459 19:22:57   -27.663292c -2.39  -3.86    +0.0000           8
iter: 460 19:23:31   -27.663266c -1.93  -3.58    +0.0000          15
iter: 461 19:23:46   -27.663265c -2.80  -4.77c   +0.0000           6
iter: 462 19:23:51   -27.663260c -2.99  -4.92c   +0.0000           2
iter: 463 19:24:21   -27.663196c -1.50  -4.28c   +0.0000          13
iter: 464 19:24:42   -27.663267c -2.65  -4.02c   +0.0000           9
iter: 465 19:25:01   -27.663241c -2.26  -4.36c   +0.0000           8
iter: 466 19:25:06   -27.663244c -2.44  -4.54c   +0.0000           2
iter: 467 19:25:36   -27.663238c -0.91  -3.80    +0.0000          13
iter: 468 19:26:01   -27.663265c -2.27  -3.46    +0.0000          11
iter: 469 19:26:20   -27.663246c -2.70  -3.82    +0.0000           8
iter: 470 19:26:25   -27.663241c -2.85  -4.54c   +0.0000           2
iter: 471 19:26:48   -27.663177c -1.24  -3.87    +0.0000          10
iter: 472 19:27:09   -27.663258c -2.41  -4.11c   +0.0000           9
iter: 473 19:27:28   -27.663243c -2.19  -4.32c   +0.0000           8
iter: 474 19:27:40   -27.663234c -2.54  -3.85    +0.0000           5
iter: 475 19:27:59   -27.663239c -1.79  -3.37    +0.0000           8
iter: 476 19:28:13   -27.663249c -2.40  -4.26c   +0.0000           6
iter: 477 19:28:34   -27.663241c -1.99  -4.82c   +0.0000           9
iter: 478 19:28:49   -27.663223c -2.65  -4.22c   +0.0000           6
iter: 479 19:29:05   -27.663220c -2.63  -3.65    +0.0000           7
iter: 480 19:29:17   -27.663217c -3.01  -4.03c   +0.0000           5
iter: 481 19:29:29   -27.663215c -3.06  -4.30c   +0.0000           5
iter: 482 19:29:48   -27.663186c -2.02  -4.07c   +0.0000           8
iter: 483 19:29:53   -27.663180c -2.04  -4.60c   +0.0000           2
iter: 484 19:30:25   -27.662975c -0.79  -4.47c   +0.0000          14
iter: 485 19:30:53   -27.663178c -2.11  -4.87c   +0.0000          12
iter: 486 19:31:20   -27.663169c -1.89  -4.34c   +0.0000          12
iter: 487 19:31:42   -27.663171c -3.24  -4.20c   +0.0000           9
iter: 488 19:31:47   -27.663170c -3.35  -4.59c   +0.0000           2
iter: 489 19:32:08   -27.663120c -2.28  -5.19c   +0.0000           9
iter: 490 19:32:24   -27.663147c -3.28  -3.90    +0.0000           7
iter: 491 19:32:30   -27.663141c -3.33  -5.00c   +0.0000           2
iter: 492 19:32:49   -27.663100c -2.77  -4.48c   +0.0000           8
iter: 493 19:32:54   -27.663107c -3.11  -4.78c   +0.0000           2
iter: 494 19:33:13   -27.663137c -1.64  -3.56    +0.0000           8
iter: 495 19:33:31   -27.663116c -2.36  -4.10c   +0.0000           8
iter: 496 19:33:58   -27.663063c -1.51  -3.81    +0.0000          11
iter: 497 19:34:16   -27.663085c -2.59  -4.09c   +0.0000           8
iter: 498 19:34:39   -27.663103c -2.68  -3.29    +0.0000          10
iter: 499 19:34:45   -27.663103c -2.79  -4.85c   +0.0000           2
iter: 500 19:35:12   -27.663024c -0.80  -2.64    +0.0000          12
iter: 501 19:35:33   -27.663074c -2.50  -4.16c   +0.0000           9
iter: 502 19:35:52   -27.663096c -2.59  -3.63    +0.0000           8
iter: 503 19:36:04   -27.663089c -3.09  -4.70c   +0.0000           5
iter: 504 19:36:23   -27.663073c -2.79  -2.75    +0.0000           8
iter: 505 19:36:26   -27.663075c -2.98  -5.72c   +0.0000           1
iter: 506 19:36:51   -27.663137c -1.18  -3.82    +0.0000          11
iter: 507 19:37:17   -27.663084c -3.02  -4.38c   +0.0000          11
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iter: 510 19:38:15   -27.663066c -2.84  -4.49c   +0.0000          12
iter: 511 19:38:18   -27.663068c -3.00  -5.44c   +0.0000           1
iter: 512 19:38:49   -27.663120c -0.96  -4.06c   +0.0000          13
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iter: 529 19:42:52   -27.662899c -2.84  -4.66c   +0.0000           2
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iter: 537 19:44:26   -27.662708c -2.24  -3.42    +0.0000           7
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iter: 998 21:55:39   -27.662906c -2.27  -3.67    +0.0000           8
iter: 999 21:55:42   -27.662910c -2.42  -5.18c   +0.0000           1
iter:1000 21:56:12   -27.662872c -0.58  -5.04c   +0.0000          13

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


