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

User:   aes38@compute-61
Date:   Sun Oct 22 02:30:24 2023
Arch:   x86_64
Pid:    988834
CWD:    /users/home/aes38/Rydberg/new/ethylene/news/TPSS
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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ethylene/news/seventhext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  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: True,
                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: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

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

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

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 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.)

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 

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

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 PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.48 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

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

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

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

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 

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: 245.36 MiB
  Calculator: 31.93 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.26 MiB
      Arrays: 8.33 MiB
      XC: 0.92 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 6
Number of atomic orbitals: 80
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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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 02:30:42   -27.204524  -0.33  -4.68c   -0.0000           4
iter:   2 02:30:48   -27.217264  -0.28  -4.71c   -0.0000           4
iter:   3 02:30:54   -27.222231  -0.58  -4.63c   +0.0000           3
iter:   4 02:30:57   -27.225559  -1.20  -3.98    +0.0000           2
iter:   5 02:31:00   -27.225693c -1.08  -4.33c   +0.0000           2
iter:   6 02:31:03   -27.225716c -0.91  -4.02c   +0.0000           2
iter:   7 02:31:08   -27.225866c -0.89  -5.01c   +0.0000           3
iter:   8 02:31:11   -27.226645c -1.02  -3.97    +0.0000           2
iter:   9 02:31:14   -27.227005c -1.08  -4.08c   +0.0000           2
iter:  10 02:31:19   -27.227346c -0.83  -4.82c   +0.0000           3
iter:  11 02:31:22   -27.227789c -0.81  -4.37c   +0.0000           2
iter:  12 02:31:25   -27.228304c -1.35  -4.64c   +0.0000           2
iter:  13 02:31:30   -27.228284c -0.95  -5.25c   +0.0000           3
iter:  14 02:31:33   -27.228541c -1.17  -4.65c   +0.0000           2
iter:  15 02:31:39   -27.228164c -0.91  -5.05c   +0.0000           4
iter:  16 02:31:42   -27.228349c -1.03  -4.64c   +0.0000           2
iter:  17 02:31:45   -27.228420c -1.37  -4.82c   +0.0000           2
iter:  18 02:31:49   -27.228018c -1.30  -4.66c   +0.0000           2
iter:  19 02:31:52   -27.227741c -1.36  -4.60c   +0.0000           2
iter:  20 02:31:55   -27.227448c -1.28  -4.41c   +0.0000           2
iter:  21 02:32:00   -27.227664c -1.62  -4.54c   +0.0000           2
iter:  22 02:32:02   -27.227874c -1.69  -4.26c   +0.0000           1
iter:  23 02:32:06   -27.227974c -1.91  -4.64c   +0.0000           2
iter:  24 02:32:09   -27.227974c -1.68  -4.68c   +0.0000           2
iter:  25 02:32:12   -27.227830c -1.42  -4.66c   +0.0000           2
iter:  26 02:32:14   -27.227775c -1.77  -4.29c   +0.0000           1
iter:  27 02:32:17   -27.227635c -1.87  -4.73c   -0.0000           2
iter:  28 02:32:19   -27.227445c -1.53  -4.17c   -0.0000           1
iter:  29 02:32:22   -27.227003c -1.42  -4.55c   -0.0000           2
iter:  30 02:32:24   -27.227224c -1.79  -4.46c   +0.0000           1
iter:  31 02:32:27   -27.227429c -2.13  -4.67c   +0.0000           2
iter:  32 02:32:29   -27.227483c -2.10  -4.34c   +0.0000           1
iter:  33 02:32:31   -27.227504c -2.15  -4.37c   +0.0000           1
iter:  34 02:32:34   -27.227483c -2.12  -4.75c   +0.0000           2
iter:  35 02:32:36   -27.227381c -2.00  -4.28c   +0.0000           1
iter:  36 02:32:39   -27.227335c -2.27  -4.90c   -0.0000           2
iter:  37 02:32:41   -27.227326c -2.31  -4.71c   +0.0000           1
iter:  38 02:32:43   -27.227284c -2.24  -4.54c   +0.0000           1
iter:  39 02:32:45   -27.227300c -2.10  -4.45c   -0.0000           1
iter:  40 02:32:48   -27.227373c -2.22  -4.77c   -0.0000           2
iter:  41 02:32:50   -27.227464c -2.18  -4.66c   -0.0000           1
iter:  42 02:32:51   -27.227556c -2.05  -4.42c   -0.0000           1
iter:  43 02:32:53   -27.227586c -2.35  -4.95c   -0.0000           1
iter:  44 02:32:55   -27.227529c -2.44  -4.73c   -0.0000           1
iter:  45 02:32:59   -27.227501c -2.44  -4.82c   -0.0000           2
iter:  46 02:33:00   -27.227503c -2.60  -5.00c   -0.0000           1
iter:  47 02:33:02   -27.227465c -2.54  -4.56c   -0.0000           1
iter:  48 02:33:08   -27.227412c -0.20  -4.15c   -0.0000           4
iter:  49 02:33:11   -27.226904c -1.15  -4.67c   +0.0000           2
iter:  50 02:33:15   -27.227352c -1.82  -4.89c   +0.0000           2
iter:  51 02:33:16   -27.227397c -1.80  -4.77c   +0.0000           1
iter:  52 02:33:19   -27.227389c -2.39  -4.51c   +0.0000           1
iter:  53 02:33:21   -27.227419c -2.42  -4.80c   +0.0000           1
iter:  54 02:33:22   -27.227476c -2.10  -4.57c   +0.0000           1
iter:  55 02:33:26   -27.227453c -1.89  -4.83c   +0.0000           2
iter:  56 02:33:29   -27.227313c -1.77  -4.76c   +0.0000           2
iter:  57 02:33:31   -27.227389c -1.79  -5.17c   +0.0000           1
iter:  58 02:33:32   -27.227365c -1.76  -4.53c   +0.0000           1
iter:  59 02:33:34   -27.227380c -2.19  -4.70c   +0.0000           1
iter:  60 02:33:37   -27.227363c -2.20  -4.74c   +0.0000           2
iter:  61 02:33:39   -27.227381c -2.31  -4.57c   +0.0000           1
iter:  62 02:33:42   -27.227407c -2.22  -4.74c   -0.0000           2
iter:  63 02:33:44   -27.227461c -2.18  -4.24c   -0.0000           1
iter:  64 02:33:48   -27.227525c -2.21  -4.79c   -0.0000           2
iter:  65 02:33:51   -27.227384c -1.80  -4.82c   -0.0000           2
iter:  66 02:33:53   -27.227521c -2.31  -4.51c   -0.0000           1
iter:  67 02:33:54   -27.227516c -2.44  -4.86c   -0.0000           1
iter:  68 02:33:56   -27.227445c -2.83  -4.94c   -0.0000           1
iter:  69 02:33:58   -27.227391c -2.84  -4.77c   -0.0000           1
iter:  70 02:34:01   -27.227270c -2.57  -4.93c   -0.0000           2
iter:  71 02:34:03   -27.227314c -2.55  -4.71c   -0.0000           1
iter:  72 02:34:05   -27.227389c -2.90  -4.83c   -0.0000           1
iter:  73 02:34:07   -27.227467c -3.05  -4.93c   -0.0000           1
iter:  74 02:34:09   -27.227540c -3.02  -4.97c   -0.0000           1
iter:  75 02:34:10   -27.227575c -2.74  -4.95c   -0.0000           1
iter:  76 02:34:12   -27.227532c -2.87  -5.26c   -0.0000           1
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iter: 132 02:35:59   -27.227458c -3.18  -5.64c   -0.0000           1
iter: 133 02:36:01   -27.227459c -3.59  -6.09c   -0.0000           1
iter: 134 02:36:03   -27.227460c -2.74  -6.60c   -0.0000           1
iter: 135 02:36:05   -27.227459c -3.82  -6.40c   -0.0000           1
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iter: 138 02:36:10   -27.227458c -3.48  -5.90c   -0.0000           1
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iter: 152 02:36:38   -27.227461c -2.18  -4.56c   -0.0000           2
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iter: 159 02:36:50   -27.227464c -3.06  -5.94c   -0.0000           1
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iter: 161 02:36:54   -27.227466c -3.57  -6.24c   -0.0000           1
iter: 162 02:36:56   -27.227466c -4.02  -6.32c   -0.0000           1
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iter: 164 02:37:00   -27.227466c -3.87  -6.37c   -0.0000           1
iter: 165 02:37:01   -27.227466c -2.13  -6.33c   -0.0000           1
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iter: 167 02:37:05   -27.227466c -3.79  -6.84c   -0.0000           1
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iter: 169 02:37:09   -27.227466c -3.49  -5.90c   -0.0000           1
iter: 170 02:37:11   -27.227466c -3.58  -6.51c   -0.0000           1
iter: 171 02:37:12   -27.227466c -3.15  -5.93c   -0.0000           1
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iter: 174 02:37:18   -27.227466c -1.88  -6.12c   -0.0000           1
iter: 175 02:37:20   -27.227466c -3.68  -6.28c   -0.0000           1
iter: 176 02:37:22   -27.227466c -3.90  -6.49c   -0.0000           1
iter: 177 02:37:24   -27.227464c -3.32  -5.53c   -0.0000           1
iter: 178 02:37:26   -27.227467c -3.17  -6.20c   -0.0000           1
iter: 179 02:37:27   -27.227468c -2.84  -5.93c   -0.0000           1
iter: 180 02:37:29   -27.227468c -3.40  -6.40c   -0.0000           1
iter: 181 02:37:31   -27.227468c -3.73  -6.18c   -0.0000           1
iter: 182 02:37:33   -27.227469c -3.78  -6.61c   -0.0000           1
iter: 183 02:37:35   -27.227470c -3.79  -6.29c   -0.0000           1
iter: 184 02:37:37   -27.227471c -3.69  -6.06c   -0.0000           1
iter: 185 02:37:39   -27.227472c -3.95  -6.44c   -0.0000           1
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iter: 191 02:37:51   -27.227476c -3.30  -5.02c   -0.0000           2
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iter: 195 02:37:58   -27.227480c -3.37  -6.22c   -0.0000           1
iter: 196 02:38:00   -27.227484c -3.49  -5.99c   -0.0000           1
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iter: 199 02:38:06   -27.227484c -4.31  -6.71c   -0.0000           1
iter: 200 02:38:07   -27.227484c -4.35  -6.84c   -0.0000           1
iter: 201 02:38:10   -27.227483c -3.56  -6.12c   -0.0000           1
iter: 202 02:38:12   -27.227483c -3.92  -6.84c   -0.0000           1
iter: 203 02:38:14   -27.227483c -4.12  -6.71c   -0.0000           1
iter: 204 02:38:16   -27.227482c -3.97  -6.26c   -0.0000           1
iter: 205 02:38:17   -27.227481c -3.69  -6.13c   -0.0000           1
iter: 206 02:38:19   -27.227481c -4.16  -6.42c   -0.0000           1
iter: 207 02:38:21   -27.227480c -3.59  -6.19c   -0.0000           1
iter: 208 02:38:23   -27.227478c -3.09  -6.00c   -0.0000           1
iter: 209 02:38:25   -27.227476c -3.60  -5.97c   -0.0000           1
iter: 210 02:38:27   -27.227477c -3.70  -7.13c   -0.0000           1
iter: 211 02:38:30   -27.227475c -3.35  -5.53c   -0.0000           2
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iter: 213 02:38:34   -27.227472c -3.87  -5.97c   -0.0000           1
iter: 214 02:38:35   -27.227472c -3.60  -5.76c   -0.0000           1
iter: 215 02:38:37   -27.227471c -3.57  -5.63c   -0.0000           1
iter: 216 02:38:40   -27.227470c -3.34  -5.21c   -0.0000           2
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iter: 219 02:38:47   -27.227471c -3.23  -5.80c   -0.0000           1
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iter: 221 02:38:51   -27.227478c -3.53  -5.41c   -0.0000           1
iter: 222 02:38:52   -27.227483c -3.47  -5.56c   -0.0000           1
iter: 223 02:38:56   -27.227487c -3.61  -5.29c   -0.0000           2
iter: 224 02:38:57   -27.227489c -2.98  -5.58c   -0.0000           1
iter: 225 02:39:01   -27.227489c -3.23  -5.27c   -0.0000           2
iter: 226 02:39:02   -27.227484c -3.28  -6.30c   -0.0000           1
iter: 227 02:39:04   -27.227468c -2.17  -5.75c   -0.0000           1
iter: 228 02:39:06   -27.227473c -3.24  -5.88c   -0.0000           1
iter: 229 02:39:08   -27.227479c -3.54  -6.13c   -0.0000           1
iter: 230 02:39:10   -27.227482c -3.85  -6.48c   -0.0000           1
iter: 231 02:39:12   -27.227482c -3.64  -6.17c   -0.0000           1
iter: 232 02:39:13   -27.227484c -3.73  -6.02c   -0.0000           1
iter: 233 02:39:15   -27.227485c -3.87  -6.31c   -0.0000           1
iter: 234 02:39:17   -27.227488c -3.51  -5.80c   -0.0000           1
iter: 235 02:39:19   -27.227489c -3.52  -5.96c   -0.0000           1
iter: 236 02:39:21   -27.227489c -3.83  -6.28c   -0.0000           1
iter: 237 02:39:23   -27.227488c -3.90  -6.21c   -0.0000           1
iter: 238 02:39:24   -27.227486c -3.78  -5.99c   -0.0000           1
iter: 239 02:39:26   -27.227484c -3.81  -6.19c   -0.0000           1
iter: 240 02:39:30   -27.227480c -3.83  -5.21c   -0.0000           2
iter: 241 02:39:32   -27.227477c -3.94  -6.06c   -0.0000           1
iter: 242 02:39:33   -27.227475c -3.77  -5.82c   -0.0000           1
iter: 243 02:39:35   -27.227476c -3.94  -5.94c   -0.0000           1
iter: 244 02:39:37   -27.227478c -4.03  -5.91c   -0.0000           1
iter: 245 02:39:39   -27.227482c -4.00  -5.80c   -0.0000           1
iter: 246 02:39:42   -27.227489c -3.85  -5.13c   -0.0000           2
iter: 247 02:39:44   -27.227494c -3.56  -5.60c   -0.0000           1
iter: 248 02:39:46   -27.227496c -3.87  -5.79c   -0.0000           1
iter: 249 02:39:48   -27.227496c -3.91  -5.91c   -0.0000           1
iter: 250 02:39:49   -27.227497c -3.64  -5.60c   -0.0000           1
iter: 251 02:39:53   -27.227495c -3.56  -4.98c   -0.0000           2
iter: 252 02:39:54   -27.227493c -3.77  -6.01c   -0.0000           1
iter: 253 02:39:56   -27.227490c -2.08  -6.00c   -0.0000           1
iter: 254 02:39:59   -27.227483c -3.38  -5.52c   -0.0000           1
iter: 255 02:40:01   -27.227487c -3.64  -5.89c   -0.0000           1
iter: 256 02:40:03   -27.227488c -2.87  -5.84c   -0.0000           1
iter: 257 02:40:04   -27.227486c -3.90  -6.14c   -0.0000           1
iter: 258 02:40:06   -27.227485c -3.95  -6.06c   -0.0000           1
iter: 259 02:40:08   -27.227484c -3.78  -5.78c   -0.0000           1
iter: 260 02:40:11   -27.227480c -3.47  -4.96c   -0.0000           2
iter: 261 02:40:15   -27.227471c -3.23  -4.94c   -0.0000           2
iter: 262 02:40:18   -27.227461c -3.03  -4.85c   -0.0000           2
iter: 263 02:40:21   -27.227446c -2.99  -4.65c   -0.0000           2
iter: 264 02:40:24   -27.227441c -3.00  -4.78c   -0.0000           2
iter: 265 02:40:27   -27.227440c -2.86  -4.55c   -0.0000           2
iter: 266 02:40:31   -27.227463c -2.59  -4.42c   -0.0000           2
iter: 267 02:40:36   -27.227502c -2.81  -4.63c   -0.0000           2
iter: 268 02:40:39   -27.227533c -2.81  -4.59c   -0.0000           2
iter: 269 02:40:43   -27.227550c -2.41  -4.24c   -0.0000           2
iter: 270 02:40:46   -27.227507c -2.51  -4.41c   -0.0000           2
iter: 271 02:40:50   -27.227437c -2.30  -4.32c   -0.0000           3
iter: 272 02:40:56   -27.225895c -0.85  -4.49c   -0.0000           4
iter: 273 02:41:02   -27.227337c -2.12  -4.75c   -0.0000           4
iter: 274 02:41:06   -27.227387c -2.24  -4.34c   -0.0000           2
iter: 275 02:41:11   -27.227311c -1.44  -4.68c   -0.0000           4
iter: 276 02:41:18   -27.226688c -0.91  -4.54c   -0.0000           4
iter: 277 02:41:22   -27.227158c -1.18  -4.23c   -0.0000           2
iter: 278 02:41:28   -27.227351c -1.42  -4.59c   -0.0000           4
iter: 279 02:41:34   -27.220550  -0.18  -3.74    -0.0000           4
iter: 280 02:41:43   -27.194670  +0.38  -4.58c   -0.0000           5
iter: 281 02:41:50   -27.168667  +0.62  -4.03c   -0.0000           5
iter: 282 02:42:06   -26.919070  +1.23  -3.57    -0.0000          11
iter: 283 02:42:15   -26.957603  +1.20  -4.05c   -0.0000           6
iter: 284 02:42:36   -17.324928  +2.88  -4.98c   -0.0000          15
iter: 285 02:42:47   -27.174779  +0.63  -4.64c   -0.0000           7
iter: 286 02:42:54   -27.213432  +0.13  -4.42c   -0.0000           5
iter: 287 02:43:02   -27.209280  +0.25  -4.33c   -0.0000           5
iter: 288 02:43:16   -27.071818  +1.17  -2.96    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 289 02:43:30   -26.959398  +0.54  -3.68    +0.0000           4
iter: 290 02:43:38   -26.942711  +1.18  -4.07c   +0.0000           5
iter: 291 02:43:46   -26.638788  +1.97  -4.73c   +0.0000           6
iter: 292 02:44:01   -27.015516  +0.98  -4.48c   +0.0000          10
iter: 293 02:44:12   -27.177102  +0.40  -2.61    +0.0000           8
iter: 294 02:44:22   -27.123466  +1.14  -4.49c   +0.0000           7
iter: 295 02:44:31   -27.159173  +0.94  -3.24    -0.0000           6
iter: 296 02:44:38   -27.222458  +0.05  -4.34c   -0.0000           5
iter: 297 02:44:49   -27.198488  +0.61  -3.70    -0.0000           7
iter: 298 02:47:15   -27.051375  +1.27  -2.22    -0.0000         101
iter: 299 02:49:37   -27.165065  +0.94  -1.83    -0.0000         101
iter: 300 02:52:13   -27.299847  +0.63  -2.18    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 301 02:52:33   -27.097305  +0.26  -4.52c   +0.0000           7
iter: 302 02:52:42   -27.097037  +1.01  -4.20c   +0.0000           6
iter: 303 02:52:50   -27.033375  +1.58  -4.47c   +0.0000           6
iter: 304 02:53:05   -27.210047  +1.57  -2.42    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 305 02:53:29   -27.095725  +1.13  -4.89c   -0.0000          11
iter: 306 02:53:42   -27.111677  +1.19  -4.13c   -0.0000           9
iter: 307 02:53:53   -27.142734  +1.08  -4.14c   -0.0000           8
iter: 308 02:56:18   -27.211756  +0.42  -2.65    -0.0000         101
iter: 309 02:56:36   -27.192481  +1.06  -4.29c   -0.0000          12
iter: 310 02:56:53   -27.275120  +0.95  -5.24c   -0.0000          12
iter: 311 02:57:07   -27.356157  +0.90  -4.01c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 312 02:57:30   -23.743570  +2.77  -4.75c   -0.0000          11
iter: 313 02:58:15   -26.302386  +1.99  -4.76c   +0.0000          30
iter: 314 02:59:01   -26.972095  +1.07  -3.26    +0.0000          33
iter: 315 02:59:41   -26.942490  +1.42  -3.75    +0.0000          28
iter: 316 03:00:25   -26.463291  +1.48  -4.01c   +0.0000          30
iter: 317 03:00:40   -26.813373  +1.05  -1.78    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 318 03:01:06   -26.894165  +0.13  -3.99    +0.0000           9
iter: 319 03:01:21   -26.654132  +1.37  -4.54c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 320 03:01:42   -27.150366  +0.01  -4.45c   +0.0000           8
iter: 321 03:01:52   -27.172419  +0.36  -4.02c   +0.0000           7
iter: 322 03:02:06   -27.195478  +0.19  -4.56c   +0.0000           9
iter: 323 03:02:15   -27.204933  -0.11  -3.55    +0.0000           6
iter: 324 03:02:24   -27.204976  +0.06  -2.23    -0.0000           6
iter: 325 03:02:34   -27.194911  +0.59  -3.93    -0.0000           7
iter: 326 03:02:43   -27.190413  +0.62  -3.80    -0.0000           6
iter: 327 03:02:54   -27.217196  -0.25  -4.17c   -0.0000           8
iter: 328 03:03:04   -27.209047  +0.32  -3.74    -0.0000           7
iter: 329 03:03:14   -27.221652  -0.45  -4.33c   -0.0000           6
iter: 330 03:03:22   -27.217265  +0.07  -3.55    -0.0000           6
iter: 331 03:03:29   -27.223259c -0.56  -4.30c   +0.0000           4
iter: 332 03:03:40   -27.218632c +0.05  -3.21    +0.0000           8
iter: 333 03:04:04   -27.219339c +0.00  -3.66    +0.0000          17
iter: 334 03:04:14   -27.225556  -0.73  -3.68    +0.0000           7
iter: 335 03:04:26   -27.225116  -0.43  -3.93    +0.0000           8
iter: 336 03:04:35   -27.225706c -0.57  -4.57c   +0.0000           6
iter: 337 03:04:46   -27.222627c -0.22  -3.47    +0.0000           8
iter: 338 03:04:56   -27.227109c -1.01  -3.42    +0.0000           7
iter: 339 03:05:09   -27.226455c -0.52  -4.15c   +0.0000           8
iter: 340 03:05:18   -27.227219c -0.83  -4.06c   +0.0000           6
iter: 341 03:05:29   -27.224516c -0.35  -3.31    +0.0000           8
iter: 342 03:05:39   -27.227583c -1.06  -3.84    +0.0000           7
iter: 343 03:05:51   -27.226375c -0.49  -4.29c   +0.0000           8
iter: 344 03:05:59   -27.227723c -1.03  -3.96    +0.0000           6
iter: 345 03:06:12   -27.225565c -0.46  -3.70    +0.0000           9
iter: 346 03:06:21   -27.227631c -0.96  -3.99    +0.0000           6
iter: 347 03:06:33   -27.225189c -0.34  -3.85    +0.0000           8
iter: 348 03:06:42   -27.227716c -1.01  -3.79    +0.0000           6
iter: 349 03:06:53   -27.225602c -0.48  -4.18c   +0.0000           8
iter: 350 03:07:04   -27.227897c -1.13  -4.11c   +0.0000           7
iter: 351 03:07:15   -27.226192c -0.49  -3.83    +0.0000           8
iter: 352 03:07:24   -27.227976c -1.17  -3.90    +0.0000           6
iter: 353 03:07:36   -27.226569c -0.64  -3.29    +0.0000           7
iter: 354 03:07:45   -27.227983c -1.18  -3.99    +0.0000           6
iter: 355 03:07:57   -27.225819c -0.48  -3.50    +0.0000           8
iter: 356 03:08:07   -27.227972c -1.13  -3.50    +0.0000           7
iter: 357 03:08:20   -27.226293c -0.63  -3.62    +0.0000           9
iter: 358 03:08:29   -27.227966c -1.18  -4.82c   +0.0000           6
iter: 359 03:08:39   -27.225896c -0.56  -2.82    +0.0000           7
iter: 360 03:08:48   -27.227968c -1.12  -3.98    +0.0000           6
iter: 361 03:08:58   -27.225662c -0.57  -3.66    +0.0000           7
iter: 362 03:09:07   -27.227848c -1.08  -4.09c   +0.0000           6
iter: 363 03:09:18   -27.224707c -0.44  -4.45c   +0.0000           8
iter: 364 03:09:27   -27.227866c -1.00  -3.81    +0.0000           6
iter: 365 03:09:41   -27.224676c -0.47  -3.85    +0.0000           8
iter: 366 03:09:49   -27.227751c -1.06  -3.92    +0.0000           6
iter: 367 03:10:01   -27.225530c -0.53  -4.02c   +0.0000           7
iter: 368 03:10:09   -27.228027c -1.09  -3.85    +0.0000           6
iter: 369 03:10:20   -27.224928c -0.53  -3.82    +0.0000           7
iter: 370 03:10:28   -27.227838c -1.06  -4.02c   +0.0000           6
iter: 371 03:10:39   -27.224067c -0.39  -4.15c   +0.0000           7
iter: 372 03:10:49   -27.227897c -0.99  -3.85    +0.0000           6
iter: 373 03:10:59   -27.224276c -0.46  -3.71    +0.0000           7
iter: 374 03:11:07   -27.227777c -1.06  -3.98    +0.0000           6
iter: 375 03:11:17   -27.225230c -0.51  -4.10c   +0.0000           7
iter: 376 03:11:26   -27.228113c -1.06  -3.73    +0.0000           6
iter: 377 03:11:36   -27.224733c -0.54  -3.52    +0.0000           7
iter: 378 03:11:45   -27.227988c -1.07  -4.00c   +0.0000           6
iter: 379 03:11:55   -27.223839c -0.44  -3.99    +0.0000           7
iter: 380 03:12:04   -27.228049c -1.03  -3.69    +0.0000           6
iter: 381 03:12:14   -27.224719c -0.50  -3.40    +0.0000           7
iter: 382 03:12:23   -27.227886c -1.06  -4.10c   +0.0000           6
iter: 383 03:12:33   -27.225039c -0.59  -3.69    +0.0000           7
iter: 384 03:12:42   -27.228220c -1.15  -3.61    +0.0000           6
iter: 385 03:12:52   -27.224812c +0.42  -3.90    +0.0000           7
iter: 386 03:12:59   -27.226782c -0.78  -4.15c   +0.0000           5
iter: 387 03:13:09   -27.225100c -0.52  -4.09c   +0.0000           7
iter: 388 03:13:18   -27.227984c -1.00  -3.48    +0.0000           6
iter: 389 03:13:28   -27.225250c -0.64  -3.03    +0.0000           7
iter: 390 03:13:37   -27.228276c -1.16  -3.70    +0.0000           6
iter: 391 03:13:49   -27.225978c -0.41  -4.21c   +0.0000           8
iter: 392 03:13:57   -27.227991c -0.74  -3.37    +0.0000           5
iter: 393 03:14:09   -27.225947c -0.71  -3.77    +0.0000           8
iter: 394 03:14:18   -27.228079c -1.09  -3.96    +0.0000           6
iter: 395 03:14:28   -27.225450c -0.57  -3.71    +0.0000           7
iter: 396 03:14:37   -27.228275c -1.12  -3.53    +0.0000           6
iter: 397 03:14:48   -27.225778c -0.66  -3.85    +0.0000           8
iter: 398 03:14:57   -27.228173c -1.09  -3.81    +0.0000           6
iter: 399 03:15:12   -27.225106c -0.52  -4.39c   +0.0000          10
iter: 400 03:15:21   -27.228146c -1.02  -3.67    +0.0000           6
iter: 401 03:15:32   -27.223750c -0.50  -4.05c   +0.0000           8
iter: 402 03:15:41   -27.227878c -0.99  -3.71    +0.0000           6
iter: 403 03:15:51   -27.222411c -0.33  -3.77    +0.0000           7
iter: 404 03:16:00   -27.228013c -0.95  -3.71    +0.0000           6
iter: 405 03:16:13   -27.223298c -0.30  -4.21c   +0.0000           9
iter: 406 03:16:21   -27.227872c -0.96  -3.81    -0.0000           6
iter: 407 03:16:31   -27.224513c -0.49  -3.66    +0.0000           7
iter: 408 03:16:40   -27.228341c -1.08  -3.43    -0.0000           6
iter: 409 03:16:50   -27.225318c -0.60  -3.80    +0.0000           7
iter: 410 03:16:59   -27.228255c -1.05  -3.75    -0.0000           6
iter: 411 03:17:13   -27.224403c -0.55  -3.30    +0.0000          10
iter: 412 03:17:22   -27.228319c -1.05  -3.52    +0.0000           6
iter: 413 03:17:33   -27.222416c -0.39  -3.52    +0.0000           8
iter: 414 03:17:43   -27.227961c -1.00  -3.72    +0.0000           6
iter: 415 03:17:54   -27.224068c -0.41  -3.43    +0.0000           8
iter: 416 03:18:04   -27.228284c -1.06  -3.58    +0.0000           7
iter: 417 03:18:14   -27.226044c -0.66  -3.38    +0.0000           7
iter: 418 03:18:23   -27.228223c -1.12  -3.68    +0.0000           6
iter: 419 03:18:33   -27.226954c -0.78  -3.91    +0.0000           7
iter: 420 03:18:42   -27.228641c -1.16  -2.90    +0.0000           6
iter: 421 03:18:52   -27.227048c -0.78  -2.61    +0.0000           7
iter: 422 03:19:01   -27.228338c -1.12  -2.77    +0.0000           6
iter: 423 03:19:10   -27.224441c -0.60  -2.83    +0.0000           6
iter: 424 03:19:19   -27.228102c -0.94  -3.09    +0.0000           6
iter: 425 03:19:31   -27.198736  +0.25  -3.37    +0.0000           8
iter: 426 03:19:40   -27.226394  -0.66  -3.84    +0.0000           6
iter: 427 03:19:52   -27.217690  -0.09  -3.52    +0.0000           8
iter: 428 03:20:03   -27.227996  -0.89  -4.08c   +0.0000           7
iter: 429 03:20:14   -27.223624  +0.07  -4.48c   +0.0000           8
iter: 430 03:20:23   -27.227494c -0.87  -3.66    +0.0000           6
iter: 431 03:20:33   -27.226350c +0.13  -3.75    +0.0000           7
iter: 432 03:20:42   -27.227924c -0.85  -3.71    +0.0000           6
iter: 433 03:20:52   -27.226316c -0.66  -3.91    +0.0000           7
iter: 434 03:21:02   -27.228531c -1.12  -3.71    +0.0000           7
iter: 435 03:21:12   -27.228498c -0.94  -3.74    +0.0000           7
iter: 436 03:21:21   -27.229122c -1.60  -3.37    +0.0000           6
iter: 437 03:21:35   -27.228841c -1.12  -3.95    +0.0000           9
iter: 438 03:21:43   -27.229239c -1.55  -4.06c   +0.0000           6
iter: 439 03:21:54   -27.228602c -0.91  -3.52    +0.0000           7
iter: 440 03:22:02   -27.229224c -1.52  -3.49    +0.0000           6
iter: 441 03:22:14   -27.228757c -1.06  -4.23c   +0.0000           8
iter: 442 03:22:22   -27.229257c -1.67  -3.74    +0.0000           6
iter: 443 03:22:34   -27.228906c -1.13  -3.33    +0.0000           8
iter: 444 03:22:43   -27.229256c -1.77  -3.33    +0.0000           6
iter: 445 03:22:56   -27.229055c -1.42  -3.10    +0.0000           9
iter: 446 03:23:04   -27.229207c -1.80  -3.77    +0.0000           6
iter: 447 03:23:16   -27.228850c -1.21  -2.96    +0.0000           8
iter: 448 03:23:26   -27.229104c -1.72  -3.41    +0.0000           6
iter: 449 03:23:41   -27.228939c -1.42  -4.20c   +0.0000          10
iter: 450 03:23:50   -27.229031c -1.72  -3.76    +0.0000           6
iter: 451 03:24:01   -27.228448c -1.05  -3.05    +0.0000           8
iter: 452 03:24:10   -27.228861c -1.60  -3.36    +0.0000           6
iter: 453 03:24:24   -27.228705c -1.24  -3.38    +0.0000          10
iter: 454 03:24:33   -27.228813c -1.58  -3.69    +0.0000           6
iter: 455 03:24:46   -27.227398c -0.74  -3.43    +0.0000           8
iter: 456 03:24:55   -27.228552c -1.37  -3.21    +0.0000           6
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iter: 459 03:25:28   -27.225974c -0.60  -4.57c   +0.0000           8
iter: 460 03:25:37   -27.228398c -1.21  -3.54    +0.0000           6
iter: 461 03:25:48   -27.226620c -0.55  -3.94    +0.0000           8
iter: 462 03:25:58   -27.228509c -1.16  -3.57    +0.0000           6
iter: 463 03:26:08   -27.225236c -0.44  -3.51    +0.0000           7
iter: 464 03:26:18   -27.228385c -1.08  -3.38    +0.0000           7
iter: 465 03:26:30   -27.225963c -0.51  -4.31c   +0.0000           8
iter: 466 03:26:39   -27.228557c -1.13  -3.53    +0.0000           6
iter: 467 03:26:51   -27.224987c -0.41  -3.28    +0.0000           9
iter: 468 03:27:00   -27.228534c -1.11  -3.36    +0.0000           6
iter: 469 03:27:12   -27.226776c -0.62  -3.59    +0.0000           8
iter: 470 03:27:20   -27.228743c -1.23  -3.48    +0.0000           6
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iter: 472 03:27:41   -27.228703c -1.21  -3.80    +0.0000           7
iter: 473 03:27:53   -27.226611c -0.61  -3.21    +0.0000           8
iter: 474 03:28:02   -27.228690c -1.22  -3.45    +0.0000           6
iter: 475 03:28:12   -27.226299c -0.64  -3.20    +0.0000           7
iter: 476 03:28:23   -27.228697c -1.20  -4.56c   +0.0000           7
iter: 477 03:28:35   -27.226654c -0.68  -3.18    +0.0000           8
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iter: 480 03:29:04   -27.228557c -1.08  -4.40c   +0.0000           7
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iter: 489 03:30:42   -27.227334c -0.87  -3.10    +0.0000           7
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iter: 497 03:32:11   -27.225187c -0.64  -3.45    +0.0000           7
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iter: 784 04:45:25   -27.227584c -1.48  -2.64    +0.0000          20
iter: 785 04:45:35   -27.227681c -1.88  -3.47    +0.0000           7
iter: 786 04:45:48   -27.227375c -1.43  -3.57    +0.0000           9
iter: 787 04:46:02   -27.227618c -1.89  -3.42    +0.0000          10
iter: 788 04:46:18   -27.227537c -1.49  -4.38c   +0.0000          11
iter: 789 04:46:28   -27.227698c -2.22  -4.44c   +0.0000           7
iter: 790 04:46:48   -27.227528c -1.84  -3.16    +0.0000          13
iter: 791 04:47:02   -27.227640c -2.16  -3.46    +0.0000          10
iter: 792 04:47:22   -27.227510c -1.35  -3.88    +0.0000          14
iter: 793 04:47:34   -27.227678c -1.91  -4.54c   +0.0000           8
iter: 794 04:47:49   -27.227455c -1.53  -4.22c   +0.0000          10
iter: 795 04:48:03   -27.227634c -2.11  -2.59    +0.0000          10
iter: 796 04:48:23   -27.227584c -1.67  -3.35    +0.0000          14
iter: 797 04:48:34   -27.227674c -2.32  -4.81c   +0.0000           7
iter: 798 04:48:49   -27.227571c -1.79  -3.53    +0.0000          11
iter: 799 04:49:02   -27.227628c -2.14  -4.12c   +0.0000           8
iter: 800 04:49:22   -27.227600c -1.56  -3.17    +0.0000          14
iter: 801 04:49:33   -27.227664c -2.03  -3.68    +0.0000           8
iter: 802 04:49:51   -27.227516c -1.70  -3.83    +0.0000          13
iter: 803 04:50:03   -27.227624c -2.13  -4.90c   +0.0000           7
iter: 804 04:50:21   -27.227539c -1.66  -2.52    +0.0000          13
iter: 805 04:50:33   -27.227657c -2.09  -4.20c   +0.0000           8
iter: 806 04:50:47   -27.227449c -1.64  -3.42    +0.0000          10
iter: 807 04:51:01   -27.227619c -2.11  -2.84    +0.0000          10
iter: 808 04:51:29   -27.227473c -1.46  -3.92    +0.0000          19
iter: 809 04:51:40   -27.227656c -2.26  -4.58c   +0.0000           8
iter: 810 04:51:52   -27.227557c -1.90  -4.26c   +0.0000           8
iter: 811 04:52:08   -27.227624c -2.43  -2.38    +0.0000          10
iter: 812 04:52:23   -27.227588c -1.87  -3.20    +0.0000          11
iter: 813 04:52:35   -27.227635c -2.66  -4.58c   +0.0000           8
iter: 814 04:52:57   -27.227590c -2.43  -3.45    +0.0000          16
iter: 815 04:53:11   -27.227599c -2.53  -2.31    +0.0000           9
iter: 816 04:53:25   -27.227458c -1.47  -3.77    +0.0000          10
iter: 817 04:53:41   -27.227614c -3.16  -2.28    +0.0000          11
iter: 818 04:53:56   -27.227603c -2.97  -3.29    +0.0000          11
iter: 819 04:54:12   -27.227590c -1.73  -4.41c   +0.0000          11
iter: 820 04:54:20   -27.227604c -1.80  -4.80c   +0.0000           5
iter: 821 04:54:35   -27.226601c -0.73  -3.32    +0.0000          11
iter: 822 04:54:48   -27.227515c -1.35  -4.50c   +0.0000           9
iter: 823 04:55:05   -27.226347c -0.71  -4.46c   +0.0000          11
iter: 824 04:55:20   -27.227780c -1.96  -3.65    +0.0000          10
iter: 825 04:55:38   -27.227548c -1.63  -3.12    +0.0000          12
iter: 826 04:55:53   -27.227694c -2.31  -4.05c   +0.0000          10
iter: 827 04:56:11   -27.227620c -1.56  -2.94    +0.0000          13
iter: 828 04:56:28   -27.227709c -2.45  -3.47    +0.0000           9
iter: 829 04:56:45   -27.227650c -2.51  -3.29    +0.0000          12
iter: 830 04:56:53   -27.227656c -2.47  -4.14c   +0.0000           5
iter: 831 04:57:08   -27.226771c -0.85  -3.59    +0.0000          11
iter: 832 04:57:24   -27.227696c -1.75  -3.91    +0.0000          11
iter: 833 04:57:45   -27.226726c -1.03  -4.29c   +0.0000          13
iter: 834 04:57:59   -27.227610c -1.80  -3.83    +0.0000          10
iter: 835 04:58:15   -27.227435c -1.25  -2.94    +0.0000          11
iter: 836 05:00:13   -27.227761c -2.20  -2.69    +0.0000          81
iter: 837 05:00:35   -27.227504c -1.72  -3.63    +0.0000          16
iter: 838 05:01:08   -27.227692c -2.90  -3.27    +0.0000          23
iter: 839 05:01:22   -27.227682c -2.62  -3.12    +0.0000          10
iter: 840 05:01:31   -27.227674c -2.57  -4.99c   +0.0000           6
iter: 841 05:01:45   -27.227621c -1.60  -3.49    +0.0000          10
iter: 842 05:02:10   -27.227377c -1.56  -3.86    +0.0000          17
iter: 843 05:02:27   -27.227705c -2.19  -2.90    +0.0000          12
iter: 844 05:02:48   -27.227623c -2.25  -3.22    +0.0000          15
iter: 845 05:03:07   -27.227672c -2.61  -3.13    +0.0000          12
iter: 846 05:03:20   -27.227655c -3.07  -2.24    +0.0000           9
iter: 847 05:03:33   -27.227604c -2.86  -1.97    +0.0000           9
iter: 848 05:03:45   -27.227610c -2.38  -3.43    +0.0000           8
iter: 849 05:04:09   -27.227534c -2.34  -3.41    +0.0000          17
iter: 850 05:04:31   -27.227653c -1.63  -3.86    +0.0000          16
iter: 851 05:04:48   -27.227654c -1.68  -2.80    +0.0000          12
iter: 852 05:05:06   -27.227714c -1.82  -3.59    +0.0000          12
iter: 853 05:05:22   -27.227653c -1.46  -3.44    +0.0000          11
iter: 854 05:05:39   -27.227716c -1.88  -3.83    +0.0000          12
iter: 855 05:05:55   -27.227373c -1.15  -3.70    +0.0000          11
iter: 856 05:06:11   -27.227698c -2.08  -3.17    +0.0000          11
iter: 857 05:06:29   -27.227609c -2.12  -3.43    +0.0000          13
iter: 858 05:06:48   -27.227660c -2.22  -1.92    +0.0000          13
iter: 859 05:07:01   -27.227641c -2.02  -3.59    +0.0000           9
iter: 860 05:07:22   -27.227686c -1.58  -3.87    +0.0000          15
iter: 861 05:07:51   -27.227629c -1.69  -2.73    +0.0000          21
iter: 862 05:08:11   -27.227671c -1.84  -4.69c   +0.0000          14
iter: 863 05:08:23   -27.227611c -1.62  -3.59    +0.0000           9
iter: 864 05:08:40   -27.227320c -1.30  -3.75    +0.0000          12
iter: 865 05:09:03   -27.227021c -1.16  -2.45    +0.0000          16
iter: 866 05:09:20   -27.227278c -1.44  -4.55c   +0.0000          12
iter: 867 05:09:40   -27.227110c -1.22  -4.01c   +0.0000          14
iter: 868 05:09:50   -27.227005c -1.07  -4.37c   +0.0000           7
iter: 869 05:10:10   -27.226454c -0.64  -3.59    +0.0000          14
iter: 870 05:10:26   -27.226863c -0.82  -4.80c   +0.0000          11
iter: 871 05:10:49   -27.226407c -0.62  -4.31c   +0.0000          16
iter: 872 05:11:03   -27.225805c -0.50  -3.10    +0.0000          10
iter: 873 05:11:19   -27.224995c -0.40  -3.98    +0.0000          11
iter: 874 05:11:34   -27.224037c -0.32  -4.17c   +0.0000          11
iter: 875 05:11:49   -27.222877c -0.23  -3.74    +0.0000          10
iter: 876 05:12:06   -27.221315c -0.14  -3.87    +0.0000          12
iter: 877 05:12:23   -27.219549c -0.05  -4.20c   +0.0000          12
iter: 878 05:12:42   -27.217473c +0.01  -4.25c   +0.0000          13
iter: 879 05:13:02   -27.215071c +0.09  -4.24c   +0.0000          14
iter: 880 05:15:23   -27.493686  +1.19  -2.11    +0.0000         100
MOM has detected variational collapse, occupied orbitals have changed
iter: 881 05:15:46   -27.225974  -0.34  -3.93    +0.0000           6
iter: 882 05:15:54   -27.228607  -0.93  -4.01c   +0.0000           6
iter: 883 05:16:02   -27.228774c -0.95  -3.33    -0.0000           5
iter: 884 05:16:11   -27.229140c -1.62  -3.88    -0.0000           6
iter: 885 05:16:22   -27.229005c -1.49  -4.38c   -0.0000           8
iter: 886 05:16:26   -27.228951c -1.79  -4.17c   -0.0000           2
iter: 887 05:16:36   -27.228439c -1.47  -2.47    -0.0000           7
iter: 888 05:16:44   -27.228671c -2.17  -3.52    -0.0000           6
iter: 889 05:16:48   -27.228580c -2.37  -4.15c   -0.0000           2
iter: 890 05:17:01   -27.227425c -1.11  -3.17    -0.0000           8
iter: 891 05:17:11   -27.228442c -2.17  -3.66    -0.0000           7
iter: 892 05:17:24   -27.228404c -1.69  -4.04c   -0.0000           9
iter: 893 05:17:33   -27.228432c -3.03  -3.23    -0.0000           6
iter: 894 05:17:35   -27.228366c -3.09  -5.01c   -0.0000           1
iter: 895 05:17:48   -27.227427c -1.39  -3.15    -0.0000           9
iter: 896 05:18:00   -27.228121c -2.55  -4.02c   -0.0000           8
iter: 897 05:18:02   -27.227972c -2.76  -4.54c   -0.0000           1
iter: 898 05:18:18   -27.227450c -1.32  -3.36    -0.0000          11
iter: 899 05:18:28   -27.227931c -1.87  -4.03c   -0.0000           7
iter: 900 05:18:42   -27.227897c -1.74  -3.32    -0.0000          10
iter: 901 05:18:49   -27.227953c -2.27  -3.43    -0.0000           5
iter: 902 05:18:59   -27.227807c -1.70  -3.43    -0.0000           7
iter: 903 05:19:09   -27.227945c -2.21  -3.70    -0.0000           6
iter: 904 05:19:21   -27.227983c -2.03  -2.46    -0.0000           8
iter: 905 05:19:24   -27.227959c -2.09  -4.26c   -0.0000           2
iter: 906 05:19:37   -27.225119c -0.59  -3.97    -0.0000           9
iter: 907 05:19:49   -27.227873c -1.47  -4.00    -0.0000           8
iter: 908 05:20:02   -27.226903c -0.67  -4.40c   -0.0000           9
iter: 909 05:20:13   -27.228028c -1.60  -4.32c   -0.0000           7
iter: 910 05:20:27   -27.227586c -1.07  -3.65    -0.0000          10
iter: 911 05:20:37   -27.228088c -2.16  -3.64    -0.0000           7
iter: 912 05:20:50   -27.227965c -1.71  -3.78    -0.0000           8
iter: 913 05:20:58   -27.228045c -3.02  -3.73    -0.0000           6
iter: 914 05:21:00   -27.228004c -3.13  -4.86c   -0.0000           1
iter: 915 05:21:15   -27.227144c -1.08  -4.45c   -0.0000           9
iter: 916 05:21:25   -27.227960c -2.17  -3.65    -0.0000           7
iter: 917 05:21:39   -27.227797c -1.57  -2.95    -0.0000          10
iter: 918 05:21:49   -27.227921c -2.47  -3.97    -0.0000           7
iter: 919 05:22:07   -27.227842c -1.96  -2.99    -0.0000          12
iter: 920 05:22:14   -27.227910c -2.62  -3.15    -0.0000           5
iter: 921 05:22:18   -27.227920c -2.77  -4.18c   -0.0000           2
iter: 922 05:22:30   -27.227545c -1.30  -3.49    -0.0000           8
iter: 923 05:22:38   -27.227851c -1.99  -3.78    -0.0000           6
iter: 924 05:22:50   -27.227487c -1.31  -3.16    -0.0000           8
iter: 925 05:22:57   -27.227903c -2.09  -3.26    -0.0000           5
iter: 926 05:23:09   -27.227663c -1.42  -3.19    -0.0000           8
iter: 927 05:23:19   -27.227859c -2.29  -4.00    -0.0000           7
iter: 928 05:23:32   -27.227815c -1.73  -4.64c   -0.0000           9
iter: 929 05:23:42   -27.227872c -2.66  -3.58    -0.0000           7
iter: 930 05:23:45   -27.227859c -2.68  -4.20c   -0.0000           2
iter: 931 05:23:56   -27.227249c -1.07  -3.40    -0.0000           8
iter: 932 05:24:07   -27.227780c -1.95  -3.73    -0.0000           7
iter: 933 05:24:21   -27.227382c -0.98  -3.13    -0.0000          10
iter: 934 05:24:28   -27.227874c -1.97  -3.22    -0.0000           5
iter: 935 05:24:43   -27.227636c -1.34  -3.10    -0.0000          10
iter: 936 05:24:51   -27.227825c -2.20  -3.68    -0.0000           6
iter: 937 05:25:07   -27.227738c -1.40  -4.24c   -0.0000           9
iter: 938 05:25:15   -27.227858c -2.46  -3.44    -0.0000           6
iter: 939 05:25:28   -27.227748c -1.86  -3.36    -0.0000           9
iter: 940 05:25:36   -27.227814c -2.73  -3.33    -0.0000           5
iter: 941 05:25:46   -27.227803c -2.30  -2.83    -0.0000           7
iter: 942 05:25:47   -27.227828c -2.40  -4.73c   -0.0000           1
iter: 943 05:25:59   -27.226906c -1.00  -3.37    -0.0000           8
iter: 944 05:26:09   -27.227724c -1.59  -3.57    -0.0000           7
iter: 945 05:26:22   -27.224876c -0.31  -3.86    -0.0000           8
iter: 946 05:26:33   -27.227885c -1.15  -4.47c   -0.0000           8
iter: 947 05:26:46   -27.226345c -0.58  -3.96    -0.0000           7
iter: 948 05:26:54   -27.227870c -1.24  -4.12c   -0.0000           6
iter: 949 05:27:07   -27.227098c -0.68  -3.79    -0.0000           9
iter: 950 05:27:17   -27.228245c -1.62  -3.98    -0.0000           7
iter: 951 05:27:29   -27.227714c -0.95  -3.57    -0.0000           8
iter: 952 05:27:40   -27.228193c -2.30  -4.19c   -0.0000           8
iter: 953 05:27:52   -27.228107c -2.04  -3.67    -0.0000           8
iter: 954 05:27:55   -27.228104c -2.39  -4.28c   -0.0000           2
iter: 955 05:28:07   -27.227333c -1.17  -3.77    -0.0000           8
iter: 956 05:28:15   -27.227953c -1.98  -3.77    -0.0000           6
iter: 957 05:28:27   -27.227315c -0.80  -3.58    -0.0000           8
iter: 958 05:28:37   -27.227961c -1.94  -3.47    -0.0000           7
iter: 959 05:28:52   -27.227805c -1.51  -4.06c   -0.0000          10
iter: 960 05:28:59   -27.227896c -2.65  -3.35    -0.0000           5
iter: 961 05:29:12   -27.227872c -2.04  -4.23c   -0.0000           9
iter: 962 05:29:16   -27.227900c -2.31  -4.21c   -0.0000           2
iter: 963 05:29:29   -27.227310c -1.17  -3.81    -0.0000           9
iter: 964 05:29:38   -27.227807c -1.70  -3.88    -0.0000           6
iter: 965 05:29:46   -27.225107c -0.32  -2.81    -0.0000           6
iter: 966 05:29:55   -27.227867c -1.24  -3.92    -0.0000           6
iter: 967 05:30:06   -27.226871c -0.63  -3.36    -0.0000           7
iter: 968 05:30:15   -27.227894c -1.28  -4.11c   -0.0000           6
iter: 969 05:30:28   -27.227221c -0.83  -3.70    -0.0000           9
iter: 970 05:30:38   -27.228151c -1.71  -3.70    -0.0000           7
iter: 971 05:30:48   -27.227643c -0.96  -3.73    -0.0000           7
iter: 972 05:30:58   -27.228024c -2.54  -3.55    -0.0000           7
iter: 973 05:31:01   -27.227969c -2.53  -4.38c   -0.0000           2
iter: 974 05:31:13   -27.227672c -1.64  -2.98    -0.0000           8
iter: 975 05:31:23   -27.227885c -2.54  -3.70    -0.0000           7
iter: 976 05:31:33   -27.227804c -2.26  -3.52    -0.0000           7
iter: 977 05:31:35   -27.227826c -2.40  -4.70c   -0.0000           1
iter: 978 05:31:48   -27.226036c -0.79  -4.45c   -0.0000           9
iter: 979 05:31:59   -27.227771c -1.70  -3.89    -0.0000           8
iter: 980 05:32:12   -27.226788c -0.67  -3.78    -0.0000           8
iter: 981 05:32:22   -27.227786c -1.49  -3.47    -0.0000           7
iter: 982 05:32:35   -27.227609c -1.25  -3.55    -0.0000           9
iter: 983 05:32:46   -27.227903c -2.14  -3.64    -0.0000           7
iter: 984 05:32:54   -27.227662c -1.33  -3.05    -0.0000           6
iter: 985 05:33:04   -27.227838c -2.88  -3.51    -0.0000           7
iter: 986 05:33:09   -27.227800c -3.00  -4.49c   -0.0000           2
iter: 987 05:33:21   -27.227589c -1.66  -2.98    -0.0000           8
iter: 988 05:33:32   -27.227775c -2.54  -3.54    -0.0000           6
iter: 989 05:33:43   -27.227693c -2.09  -3.53    -0.0000           8
iter: 990 05:33:53   -27.227741c -3.06  -3.61    -0.0000           6
iter: 991 05:33:56   -27.227708c -3.06  -4.30c   -0.0000           2
iter: 992 05:34:07   -27.227135c -1.18  -2.85    -0.0000           7
iter: 993 05:34:19   -27.227712c -2.17  -3.82    -0.0000           8
iter: 994 05:34:32   -27.227548c -1.54  -3.29    -0.0000           9
iter: 995 05:34:42   -27.227712c -2.56  -3.97    -0.0000           7
iter: 996 05:34:52   -27.227639c -1.96  -3.44    -0.0000           7
iter: 997 05:35:04   -27.227697c -3.39  -3.90    -0.0000           8
iter: 998 05:35:06   -27.227689c -3.47  -5.13c   -0.0000           1
iter: 999 05:35:18   -27.227408c -1.58  -2.95    -0.0000           8
iter:1000 05:35:30   -27.227648c -2.52  -3.52    -0.0000           7

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


