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

User:   aes38@compute-36
Date:   Fri Oct 13 16:06:28 2023
Arch:   x86_64
Pid:    397482
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS/fourthext/9
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.3)
scipy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.0)
libxc:  5.1.6
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../triplet.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: 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: 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: TPSS

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   Number of RI-basis functions 0

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

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: 144*144*136 grid
  Fine grid: 288*288*272 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 288*288*272 grid
  Using the 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: [2, 0, 1]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 125.46 MiB
  Calculator: 30.74 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.28 MiB
      Arrays: 8.35 MiB
      XC: 0.93 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

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

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
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. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

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

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   Number of RI-basis functions 0

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: 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: 184.51 MiB
  Calculator: 30.74 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.28 MiB
      Arrays: 8.35 MiB
      XC: 0.93 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

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

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .----------------------------------------------------.  
             /|                                                    |  
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 *            |                                                    |  
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 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
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 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 16:07:09   -13.694835  -0.65  -4.41c   +0.0000          12
iter:   2 16:07:27   -13.699449  +0.17  -3.74    +0.0000          13
iter:   3 16:07:44   -13.704584  +0.25  -3.61    +0.0000          12
iter:   4 16:08:02   -13.711707  -0.44  -4.60c   +0.0000          12
iter:   5 16:08:18   -13.712910  -0.27  -5.11c   +0.0000          12
iter:   6 16:08:31   -13.713458c -0.23  -4.21c   +0.0000           9
iter:   7 16:08:46   -13.715503c -0.31  -4.11c   +0.0000          11
iter:   8 16:09:01   -13.716333c -0.50  -3.75    +0.0000          11
iter:   9 16:09:11   -13.716412c -0.64  -3.87    +0.0000           7
iter:  10 16:09:27   -13.714996c -0.56  -4.03c   +0.0000          11
iter:  11 16:09:43   -13.713214c -0.40  -4.49c   +0.0000          11
iter:  12 16:09:54   -13.714421c -0.75  -4.33c   +0.0000           6
iter:  13 16:10:08   -13.714596c -0.85  -3.83    +0.0000          10
iter:  14 16:10:17   -13.713668c -0.83  -4.22c   +0.0000           6
iter:  15 16:10:31   -13.712999c -0.88  -4.15c   +0.0000          10
iter:  16 16:10:46   -13.712850c -0.98  -4.32c   +0.0000          10
iter:  17 16:10:59   -13.712827c -0.96  -4.15c   +0.0000          10
iter:  18 16:11:01   -13.712269c -0.97  -3.74    +0.0000           1
iter:  19 16:11:14   -13.712012c -1.18  -4.24c   +0.0000           9
iter:  20 16:11:29   -13.711634c -1.13  -3.34    +0.0000          10
iter:  21 16:11:35   -13.711257c -1.01  -4.05c   +0.0000           4
iter:  22 16:11:47   -13.711432c -1.44  -4.33c   +0.0000           9
iter:  23 16:11:50   -13.711531c -1.43  -4.76c   +0.0000           2
iter:  24 16:11:52   -13.711373c -1.47  -4.27c   +0.0000           1
iter:  25 16:12:03   -13.710973c -1.27  -3.61    +0.0000           8
iter:  26 16:12:09   -13.710879c -1.40  -4.16c   +0.0000           4
iter:  27 16:12:22   -13.710599c -1.19  -4.66c   +0.0000           9
iter:  28 16:12:34   -13.710417c -1.16  -4.09c   +0.0000           9
iter:  29 16:12:46   -13.710228c -1.03  -3.07    +0.0000           8
iter:  30 16:12:58   -13.710127c -1.15  -4.55c   +0.0000           9
iter:  31 16:13:11   -13.709981c -1.17  -4.19c   +0.0000           9
iter:  32 16:13:24   -13.709739c -1.04  -4.44c   +0.0000           9
iter:  33 16:13:38   -13.709268c -0.77  -3.20    +0.0000           9
iter:  34 16:13:52   -13.709073c -0.69  -3.90    +0.0000          10
iter:  35 16:14:04   -13.708432c -0.46  -4.07c   +0.0000           9
iter:  36 16:14:18   -13.707808c -0.31  -4.10c   +0.0000          10
iter:  37 16:14:35   -13.704542c +0.06  -4.12c   +0.0000          12
iter:  38 16:14:55   -13.664949  +0.83  -4.24c   +0.0000          13
iter:  39 16:15:18   -13.573930  +1.26  -4.18c   +0.0000          16
iter:  40 16:15:38   -13.695110  +0.34  -4.65c   +0.0000          15
iter:  41 16:15:58   -13.545341  +1.38  -4.35c   +0.0000          14
iter:  42 16:16:17   -13.702140  +0.36  -2.63    +0.0000          14
iter:  43 16:16:35   -13.712137  -0.03  -4.42c   +0.0000          13
iter:  44 16:16:52   -13.709947  -0.13  -3.95    +0.0000          12
iter:  45 16:17:13   -13.675027  +0.77  -4.57c   +0.0000          14
iter:  46 16:17:37   -13.572936  +1.34  -4.09c   +0.0000          17
iter:  47 16:17:58   -13.698077  +0.46  -4.30c   +0.0000          15
iter:  48 16:18:16   -13.625600  +1.15  -4.20c   +0.0000          13
iter:  49 16:18:34   -13.691099  +0.64  -3.93    +0.0000          13
iter:  50 16:18:53   -13.713588  -0.00  -2.78    +0.0000          12
iter:  51 16:19:07   -13.714150  -0.28  -4.02c   +0.0000          10
iter:  52 16:19:22   -13.712007c -0.22  -3.68    +0.0000          10
iter:  53 16:19:36   -13.711846c +0.11  -4.91c   +0.0000          10
iter:  54 16:19:50   -13.709206c -0.16  -3.40    +0.0000          10
iter:  55 16:20:03   -13.710468c -0.56  -4.28c   +0.0000           9
iter:  56 16:20:20   -13.711487c +0.16  -4.06c   +0.0000          12
iter:  57 16:20:34   -13.711224c -0.57  -3.41    +0.0000          10
iter:  58 16:20:45   -13.711146c -0.70  -4.14c   +0.0000           8
iter:  59 16:20:59   -13.708129c -0.02  -3.39    +0.0000          10
iter:  60 16:21:14   -13.709258c -0.47  -4.39c   +0.0000           9
iter:  61 16:21:31   -13.709013c -0.35  -4.18c   +0.0000          10
iter:  62 16:21:45   -13.705244  -0.01  -4.16c   +0.0000          10
iter:  63 16:22:02   -13.693530  +0.36  -3.74    +0.0000          12
iter:  64 16:22:25   -13.562018  +1.24  -4.14c   +0.0000          16
iter:  65 16:22:47   -13.698962  +0.57  -3.95    +0.0000          16
iter:  66 16:23:11   -13.491499  +1.34  -3.95    +0.0000          16
iter:  67 16:23:40   -13.520081  +1.46  -3.84    +0.0000          18
iter:  68 16:23:58    -9.530665  +2.90  -4.55c   +0.0000          12
iter:  69 16:24:16   -13.643520  +1.07  -4.57c   +0.0000          11
iter:  70 16:24:35   -13.711169  +0.19  -4.42c   +0.0000          14
iter:  71 16:24:51   -13.711451  +0.14  -4.52c   +0.0000          11
iter:  72 16:25:08   -13.697586  +0.66  -3.30    +0.0000          12
iter:  73 16:25:24   -13.691136  +0.67  -3.92    +0.0000          10
iter:  74 16:25:43   -13.612739  +1.26  -4.12c   +0.0000          13
iter:  75 16:25:57   -11.824965  +2.35  -1.63    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  76 16:26:30   -13.131203  +1.54  -4.15c   -0.0000          17
iter:  77 16:26:58   -13.355194  +1.46  -4.31c   +0.0000          20
iter:  78 16:27:21   -13.610435  +0.77  -4.47c   -0.0000          17
iter:  79 16:27:43   -13.731791  +0.41  -3.70    -0.0000          16
iter:  80 16:28:06   -13.756683  +0.55  -4.93c   -0.0000          16
iter:  81 16:28:25   -13.769029  +0.12  -5.00c   -0.0000          14
iter:  82 16:28:47   -13.742304  +0.38  -3.38    -0.0000          15
iter:  83 16:29:09   -13.624375  +0.97  -4.12c   -0.0000          16
iter:  84 16:29:23   -13.318281  +1.51  -1.69    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  85 16:29:58   -12.966311  +1.55  -3.60    +0.0000          19
iter:  86 16:30:24   -12.857694  +2.07  -4.06c   +0.0000          18
iter:  87 16:30:50   -13.148119  +1.63  -3.97    +0.0000          19
iter:  88 16:31:19   -13.233288  +1.49  -3.30    +0.0000          21
iter:  89 16:31:33   -12.776632  +2.01  -3.09    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  90 16:32:04   -13.387611  +1.16  -4.16c   +0.0000          15
iter:  91 16:32:18   -13.510711  +0.82  -3.14    +0.0000           9
iter:  92 16:32:30   -13.370377  +1.40  -3.73    +0.0000           8
iter:  93 16:32:44   -13.363852  +1.35  -3.80    +0.0000          10
iter:  94 16:32:58   -13.591649  +0.61  -4.38c   -0.0000          10
iter:  95 16:33:12   -13.586538  +1.27  -4.46c   -0.0000          10
iter:  96 16:33:28   -13.579064  +0.90  -2.48    -0.0000          12
iter:  97 16:33:42   -13.654585  +0.90  -3.38    -0.0000          10
iter:  98 16:33:55   -13.673301  +0.72  -4.32c   -0.0000           9
iter:  99 16:34:09   -13.688820  +0.70  -3.04    -0.0000          10
iter: 100 16:36:33   -13.676509  +0.90  -1.65    -0.0000         101
iter: 101 16:39:08   -13.811150  +0.92  -3.79    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 102 16:39:32   -13.687218  +0.83  -3.54    -0.0000          10
iter: 103 16:39:39   -13.718335  +0.21  -3.31    -0.0000           5
iter: 104 16:39:45   -13.685019  +1.03  -4.02c   -0.0000           4
iter: 105 16:39:57   -13.713523  +0.63  -3.34    -0.0000           8
iter: 106 16:40:10   -13.727879  +0.68  -3.75    -0.0000           9
iter: 107 16:40:21   -13.757364  +0.60  -4.24c   -0.0000           8
iter: 108 16:40:34   -13.882391  +0.42  -3.96    -0.0000           9
iter: 109 16:40:47   -13.919980  +0.28  -4.29c   -0.0000           9
iter: 110 16:41:00   -13.900635  +0.60  -4.35c   -0.0000           9
iter: 111 16:41:14   -13.986438  +0.27  -4.53c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 112 16:41:34     1.537516  +3.72  -4.94c   +0.0000          10
iter: 113 16:41:41    23.504723  +4.10  -5.02c   +0.0000           5
iter: 114 16:41:47    19.613026  +4.05  -5.17c   +0.0000           4
iter: 115 16:42:15   -11.843488  +2.55  -2.03    +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 116 16:44:58   -13.360072  +1.59  -4.33c   +0.0000          13
iter: 117 16:45:19   -13.426668  +1.77  -4.71c   +0.0000          14
iter: 118 16:45:36   -13.574242  +1.08  -3.93    +0.0000          12
iter: 119 16:45:50   -13.675898  +0.75  -2.19    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 120 16:46:20   -12.037162  +2.48  -3.36    -0.0000          17
iter: 121 16:46:49   -12.844113  +1.77  -3.55    -0.0000          21
iter: 122 16:47:13   -13.071877  +0.94  -3.57    -0.0000          17
iter: 123 16:47:44   -12.970685  +1.77  -3.87    -0.0000          21
iter: 124 16:48:26   -12.882746  +1.69  -4.64c   -0.0000          29
iter: 125 16:49:07   -12.962740  +1.40  -4.25c   -0.0000          30
iter: 126 16:49:36   -12.873984  +1.56  -1.64    -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 127 16:50:00   -13.220784  +0.88  -4.57c   +0.0000           8
iter: 128 16:50:12   -13.109832  +1.76  -4.72c   -0.0000           9
iter: 129 16:50:25   -13.328371  +1.30  -4.10c   -0.0000           9
iter: 130 16:50:39   -13.432780  +1.58  -1.74    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 131 16:50:57   -13.254866  +1.95  -0.79    -0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 132 16:51:17   -13.578806  +0.72  -4.16c   +0.0000           6
iter: 133 16:51:27   -13.569571  +1.10  -4.00c   +0.0000           7
iter: 134 16:51:42   -13.627211  +1.00  -3.99    +0.0000           9
iter: 135 16:51:53   -13.635389  +0.90  -4.11c   +0.0000           8
iter: 136 16:52:09   -13.663354  +0.59  -4.16c   +0.0000          11
iter: 137 16:52:19   -13.573458  +1.29  -4.14c   -0.0000           7
iter: 138 16:52:33   -13.614853  +1.17  -4.16c   +0.0000           9
iter: 139 16:52:48   -13.661678  +0.86  -4.19c   +0.0000          11
iter: 140 16:53:02   -13.686148  +0.69  -3.44    +0.0000           9
iter: 141 16:53:15   -13.667718  +0.91  -3.61    +0.0000           9
iter: 142 16:53:29   -13.697902  +0.27  -4.40c   +0.0000          10
iter: 143 16:53:41   -13.700567  +0.36  -4.20c   +0.0000           8
iter: 144 16:53:54   -13.705121  +0.24  -4.24c   -0.0000           9
iter: 145 16:54:06   -13.711462  -0.03  -3.77    -0.0000           9
iter: 146 16:54:22   -13.708702  +0.29  -3.52    -0.0000          11
iter: 147 16:54:36   -13.714944  -0.26  -4.27c   -0.0000          10
iter: 148 16:54:48   -13.716510  -0.51  -4.05c   -0.0000           7
iter: 149 16:54:59   -13.715583c -0.51  -3.58    -0.0000           7
iter: 150 16:55:16   -13.714992c -0.42  -4.56c   -0.0000          11
iter: 151 16:55:35   -13.713629c -0.34  -4.77c   +0.0000          12
iter: 152 16:55:49   -13.714241c -0.32  -4.13c   +0.0000          10
iter: 153 16:56:00   -13.714575c -0.73  -4.22c   +0.0000           8
iter: 154 16:56:13   -13.713440c -0.47  -4.03c   +0.0000           9
iter: 155 16:56:24   -13.713469c -0.64  -4.44c   +0.0000           8
iter: 156 16:56:39   -13.713388c -0.54  -4.42c   +0.0000          11
iter: 157 16:56:51   -13.712440c -0.38  -3.06    +0.0000           8
iter: 158 16:57:04   -13.713303c -0.85  -4.40c   +0.0000           8
iter: 159 16:57:15   -13.713491c -0.83  -4.09c   +0.0000           8
iter: 160 16:57:26   -13.713188c -1.03  -3.95    +0.0000           8
iter: 161 16:57:31   -13.712457c -0.89  -4.34c   +0.0000           3
iter: 162 16:57:38   -13.711805c -0.69  -3.76    +0.0000           5
iter: 163 16:57:53   -13.712525c -0.44  -3.27    +0.0000           9
iter: 164 16:58:05   -13.712724c -0.55  -3.65    +0.0000           9
iter: 165 16:58:16   -13.712679c -0.98  -3.83    +0.0000           8
iter: 166 16:58:36   -13.712751c -1.00  -4.40c   +0.0000          13
iter: 167 16:58:41   -13.712806c -1.08  -4.67c   +0.0000           3
iter: 168 16:58:52   -13.712575c -1.10  -3.85    -0.0000           8
iter: 169 16:59:03   -13.712559c -1.29  -3.90    -0.0000           8
iter: 170 16:59:19   -13.712360c -0.75  -3.31    -0.0000          10
iter: 171 16:59:35   -13.712420c -0.90  -3.55    -0.0000          12
iter: 172 16:59:40   -13.712508c -1.01  -4.60c   +0.0000           3
iter: 173 16:59:51   -13.712495c -1.09  -3.82    +0.0000           8
iter: 174 17:00:04   -13.712422c -1.48  -4.16c   +0.0000           8
iter: 175 17:00:17   -13.712302c -1.15  -3.91    +0.0000           8
iter: 176 17:00:22   -13.712154c -1.12  -4.49c   +0.0000           3
iter: 177 17:00:33   -13.711919c -0.82  -3.61    +0.0000           8
iter: 178 17:00:48   -13.711746c -0.75  -3.33    +0.0000          11
iter: 179 17:01:00   -13.712011c -1.04  -3.82    -0.0000           8
iter: 180 17:01:14   -13.712189c -1.14  -4.07c   -0.0000          10
iter: 181 17:01:24   -13.712066c -1.39  -4.26c   -0.0000           7
iter: 182 17:01:34   -13.711851c -1.17  -3.23    -0.0000           7
iter: 183 17:01:41   -13.711792c -1.18  -4.27c   -0.0000           5
iter: 184 17:01:57   -13.711663c -0.88  -4.05c   -0.0000          11
iter: 185 17:02:05   -13.711520c -0.83  -4.01c   -0.0000           6
iter: 186 17:02:15   -13.711786c -1.30  -3.75    -0.0000           7
iter: 187 17:02:27   -13.711956c -1.32  -3.70    -0.0000           8
iter: 188 17:02:35   -13.711922c -1.48  -4.25c   -0.0000           6
iter: 189 17:02:50   -13.711830c -1.56  -4.47c   -0.0000          10
iter: 190 17:02:57   -13.711862c -1.89  -3.29    -0.0000           5
iter: 191 17:03:03   -13.711846c -1.51  -4.72c   -0.0000           4
iter: 192 17:03:14   -13.711818c -1.26  -4.42c   -0.0000           8
iter: 193 17:03:21   -13.711733c -1.38  -3.29    -0.0000           5
iter: 194 17:03:32   -13.711761c -1.68  -3.64    -0.0000           8
iter: 195 17:03:37   -13.711797c -1.78  -4.65c   -0.0000           3
iter: 196 17:03:41   -13.711743c -1.73  -4.89c   -0.0000           3
iter: 197 17:03:53   -13.711610c -1.62  -3.41    -0.0000           8
iter: 198 17:04:07   -13.711419c -1.33  -2.88    -0.0000          10
iter: 199 17:04:16   -13.711533c -1.84  -4.03c   -0.0000           7
iter: 200 17:04:18   -13.711567c -2.04  -5.15c   -0.0000           1
iter: 201 17:04:30   -13.711548c -1.66  -3.04    -0.0000           8
iter: 202 17:04:41   -13.711371c -1.32  -3.52    -0.0000           8
iter: 203 17:04:51   -13.711471c -1.79  -3.82    -0.0000           7
iter: 204 17:05:07   -13.711495c -1.71  -4.13c   -0.0000          11
iter: 205 17:05:17   -13.711447c -1.54  -3.61    -0.0000           7
iter: 206 17:05:21   -13.711390c -1.63  -4.67c   -0.0000           3
iter: 207 17:05:36   -13.711354c -1.61  -4.09c   -0.0000           9
iter: 208 17:05:46   -13.711366c -1.95  -4.60c   -0.0000           7
iter: 209 17:05:50   -13.711386c -1.93  -5.16c   -0.0000           3
iter: 210 17:05:55   -13.711418c -2.06  -5.18c   -0.0000           3
iter: 211 17:05:59   -13.711411c -1.77  -4.90c   -0.0000           3
iter: 212 17:06:06   -13.711461c -1.89  -3.73    -0.0000           5
iter: 213 17:06:18   -13.711465c -1.54  -3.75    -0.0000           8
iter: 214 17:06:25   -13.711463c -1.81  -4.12c   -0.0000           5
iter: 215 17:06:40   -13.711524c -1.17  -3.55    -0.0000          11
iter: 216 17:06:49   -13.711473c -1.86  -3.69    -0.0000           6
iter: 217 17:07:01   -13.711452c -1.95  -3.54    -0.0000           8
iter: 218 17:07:03   -13.711451c -2.02  -5.72c   -0.0000           1
iter: 219 17:07:18   -13.711573c -0.71  -3.53    -0.0000          11
iter: 220 17:07:28   -13.711490c -1.54  -3.96    -0.0000           7
iter: 221 17:07:41   -13.711490c -1.18  -4.03c   -0.0000           9
iter: 222 17:07:49   -13.711442c -2.26  -3.45    -0.0000           6
iter: 223 17:08:01   -13.711456c -2.00  -3.28    -0.0000           8
iter: 224 17:08:02   -13.711460c -2.05  -5.63c   -0.0000           1
iter: 225 17:08:16   -13.711344c -0.54  -4.47c   -0.0000          10
iter: 226 17:08:30   -13.711501c -1.30  -3.83    -0.0000           9
iter: 227 17:08:43   -13.711413c -0.61  -3.57    -0.0000           9
iter: 228 17:08:57   -13.711493c -1.44  -3.89    -0.0000           9
iter: 229 17:09:14   -13.711499c -1.11  -5.39c   -0.0000          12
iter: 230 17:09:24   -13.711450c -2.19  -4.34c   -0.0000           7
iter: 231 17:09:38   -13.711452c -2.11  -3.25    -0.0000          10
iter: 232 17:09:48   -13.711439c -2.84  -4.51c   -0.0000           7
iter: 233 17:09:50   -13.711436c -2.97  -5.99c   -0.0000           1
iter: 234 17:10:04   -13.711436c -1.45  -3.48    -0.0000          10
iter: 235 17:10:16   -13.711421c -2.42  -4.14c   -0.0000           8
iter: 236 17:10:26   -13.711402c -2.61  -3.77    -0.0000           7
iter: 237 17:10:30   -13.711380c -2.47  -4.66c   -0.0000           3
iter: 238 17:10:40   -13.711287c -1.52  -2.93    -0.0000           7
iter: 239 17:10:47   -13.711105c -1.44  -3.90    -0.0000           5
iter: 240 17:11:01   -13.711089c -1.87  -3.28    -0.0000           9
iter: 241 17:11:11   -13.711247c -1.80  -3.02    -0.0000           7
iter: 242 17:11:20   -13.711382c -1.99  -4.07c   -0.0000           6
iter: 243 17:11:28   -13.711352c -2.54  -3.06    -0.0000           5
iter: 244 17:11:35   -13.711243c -2.22  -4.09c   -0.0000           5
iter: 245 17:11:52   -13.711327c -0.99  -4.51c   -0.0000          11
iter: 246 17:12:04   -13.711262c -2.03  -3.85    -0.0000           9
iter: 247 17:12:06   -13.711237c -2.08  -5.00c   -0.0000           1
iter: 248 17:12:19   -13.710694c -0.45  -4.18c   -0.0000           9
iter: 249 17:12:29   -13.711322c -1.11  -4.48c   -0.0000           7
iter: 250 17:12:40   -13.711273c -0.67  -4.03c   -0.0000           8
iter: 251 17:12:52   -13.711339c -1.18  -3.72    -0.0000           7
iter: 252 17:13:08   -13.711187c -0.67  -3.77    -0.0000          11
iter: 253 17:13:19   -13.711334c -1.33  -3.98    -0.0000           7
iter: 254 17:13:29   -13.711319c -1.00  -3.36    -0.0000           7
iter: 255 17:13:44   -13.711302c -1.73  -4.96c   -0.0000          11
iter: 256 17:13:56   -13.711339c -1.13  -3.80    -0.0000           8
iter: 257 17:14:08   -13.711282c -2.77  -3.87    -0.0000           9
iter: 258 17:14:10   -13.711281c -2.93  -5.95c   -0.0000           1
iter: 259 17:14:20   -13.711301c -1.41  -3.51    -0.0000           7
iter: 260 17:14:34   -13.711270c -3.10  -3.36    -0.0000          10
iter: 261 17:14:36   -13.711269c -3.19  -5.97c   -0.0000           1
iter: 262 17:14:47   -13.711375c -0.93  -2.77    -0.0000           8
iter: 263 17:15:00   -13.711281c -2.25  -4.51c   -0.0000           9
iter: 264 17:15:02   -13.711284c -2.35  -5.38c   -0.0000           1
iter: 265 17:15:19   -13.711234c -0.59  -4.32c   -0.0000          11
iter: 266 17:15:30   -13.711336c -1.31  -4.20c   -0.0000           8
iter: 267 17:15:43   -13.711278c -0.60  -3.78    -0.0000           9
iter: 268 17:15:57   -13.711346c -1.34  -3.74    -0.0000           9
iter: 269 17:16:11   -13.711338c -1.04  -3.74    -0.0000          10
iter: 270 17:16:20   -13.711306c -1.86  -3.94    -0.0000           6
iter: 271 17:16:32   -13.711343c -1.36  -3.81    -0.0000           9
iter: 272 17:16:43   -13.711290c -2.78  -4.06c   -0.0000           8
iter: 273 17:16:45   -13.711287c -2.95  -5.73c   -0.0000           1
iter: 274 17:17:01   -13.711371c -1.02  -3.77    -0.0000          10
iter: 275 17:17:14   -13.711299c -2.21  -4.12c   -0.0000           9
iter: 276 17:17:27   -13.711290c -2.13  -3.83    -0.0000           9
iter: 277 17:17:29   -13.711290c -2.16  -5.35c   -0.0000           1
iter: 278 17:17:42   -13.709996c -0.16  -3.82    -0.0000          10
iter: 279 17:17:55   -13.711449c -0.99  -3.64    -0.0000           9
iter: 280 17:18:11   -13.710372c -0.41  -4.16c   -0.0000          11
iter: 281 17:18:24   -13.711356c -1.10  -4.11c   -0.0000           9
iter: 282 17:18:40   -13.711250c -0.64  -3.39    -0.0000          11
iter: 283 17:18:51   -13.711464c -1.49  -3.97    -0.0000           8
iter: 284 17:19:03   -13.711303c -1.04  -3.44    -0.0000           7
iter: 285 17:19:18   -13.711384c -2.16  -4.73c   -0.0000          11
iter: 286 17:19:31   -13.711403c -1.82  -4.05c   -0.0000           8
iter: 287 17:19:42   -13.711373c -2.79  -4.02c   -0.0000           8
iter: 288 17:19:44   -13.711365c -3.04  -5.65c   -0.0000           1
iter: 289 17:20:04   -13.711356c -1.48  -4.25c   -0.0000          13
iter: 290 17:20:16   -13.711350c -2.49  -4.28c   -0.0000           8
iter: 291 17:20:23   -13.711336c -3.56  -3.44    -0.0000           5
iter: 292 17:20:25   -13.711323c -3.50  -5.48c   -0.0000           1
iter: 293 17:20:27   -13.711266c -2.93  -4.66c   -0.0000           1
iter: 294 17:20:29   -13.711253c -3.05  -4.86c   -0.0000           1
iter: 295 17:20:31   -13.711247c -3.36  -5.22c   -0.0000           1
iter: 296 17:20:32   -13.711232c -3.44  -4.97c   -0.0000           1
iter: 297 17:20:46   -13.711238c -1.95  -4.49c   -0.0000          10
iter: 298 17:20:48   -13.711251c -1.99  -5.19c   -0.0000           1
iter: 299 17:21:01   -13.711200c -0.64  -4.92c   -0.0000           9
iter: 300 17:21:17   -13.711271c -1.42  -4.08c   -0.0000          12
iter: 301 17:21:31   -13.711330c -0.86  -3.85    -0.0000          10
iter: 302 17:21:47   -13.711245c -2.10  -3.88    -0.0000          10
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iter: 772 18:29:58   -13.711308c -2.50  -3.84    -0.0000           5
iter: 773 18:30:11   -13.711316c -2.29  -4.41c   -0.0000           9
iter: 774 18:30:13   -13.711322c -2.40  -5.33c   -0.0000           1
iter: 775 18:30:26   -13.711353c -0.79  -3.51    -0.0000          10
iter: 776 18:30:38   -13.711327c -2.06  -4.26c   -0.0000           8
iter: 777 18:30:52   -13.711321c -1.67  -3.74    -0.0000          10
iter: 778 18:31:03   -13.711309c -3.58  -4.42c   -0.0000           8
iter: 779 18:31:05   -13.711307c -3.72  -6.17c   -0.0000           1
iter: 780 18:31:16   -13.711306c -2.15  -3.95    -0.0000           8
iter: 781 18:31:27   -13.711306c -3.62  -4.28c   -0.0000           8
iter: 782 18:31:29   -13.711305c -3.73  -6.18c   -0.0000           1
iter: 783 18:31:41   -13.711316c -1.46  -3.70    -0.0000           9
iter: 784 18:31:54   -13.711301c -3.55  -4.13c   -0.0000           9
iter: 785 18:31:56   -13.711300c -3.64  -5.84c   -0.0000           1
iter: 786 18:32:10   -13.711382c -1.13  -4.13c   -0.0000          10
iter: 787 18:32:23   -13.711305c -3.10  -4.00c   -0.0000           9
iter: 788 18:32:24   -13.711304c -3.21  -5.42c   -0.0000           1
iter: 789 18:32:41   -13.711314c -0.89  -5.10c   -0.0000          11
iter: 790 18:32:54   -13.711305c -2.23  -3.69    -0.0000           9
iter: 791 18:33:04   -13.711320c -1.74  -4.04c   -0.0000           7
iter: 792 18:33:15   -13.711300c -3.67  -4.14c   -0.0000           8
iter: 793 18:33:18   -13.711300c -3.81  -5.85c   -0.0000           1
iter: 794 18:33:27   -13.711307c -1.61  -3.56    -0.0000           6
iter: 795 18:33:37   -13.711297c -3.29  -3.85    -0.0000           7
iter: 796 18:33:39   -13.711296c -3.42  -5.46c   -0.0000           1
iter: 797 18:33:51   -13.711396c -1.00  -3.76    -0.0000           9
iter: 798 18:34:05   -13.711305c -2.68  -4.06c   -0.0000           9
iter: 799 18:34:07   -13.711303c -2.77  -5.01c   -0.0000           1
iter: 800 18:34:20   -13.711042c -0.63  -3.88    -0.0000           9
iter: 801 18:34:31   -13.711324c -1.75  -4.10c   -0.0000           8
iter: 802 18:34:43   -13.711288c -1.01  -3.33    -0.0000           8
iter: 803 18:34:57   -13.711297c -2.92  -4.00    -0.0000           9
iter: 804 18:34:59   -13.711303c -3.24  -5.24c   -0.0000           1
iter: 805 18:35:09   -13.711327c -1.36  -3.25    -0.0000           6
iter: 806 18:35:20   -13.711301c -2.49  -3.79    -0.0000           7
iter: 807 18:35:28   -13.711303c -2.26  -4.08c   -0.0000           6
iter: 808 18:35:30   -13.711311c -2.37  -5.19c   -0.0000           1
iter: 809 18:35:43   -13.711270c -0.74  -4.06c   -0.0000           9
iter: 810 18:35:55   -13.711348c -1.71  -5.04c   -0.0000           9
iter: 811 18:36:08   -13.711236c -1.04  -3.17    -0.0000           8
iter: 812 18:36:21   -13.711305c -2.86  -4.06c   -0.0000           9
iter: 813 18:36:22   -13.711311c -3.29  -5.19c   -0.0000           1
iter: 814 18:36:35   -13.711330c -1.56  -3.57    -0.0000           9
iter: 815 18:36:45   -13.711307c -2.95  -3.94    -0.0000           7
iter: 816 18:36:47   -13.711303c -3.08  -5.31c   -0.0000           1
iter: 817 18:37:00   -13.711372c -0.83  -3.69    -0.0000           8
iter: 818 18:37:10   -13.711314c -2.38  -4.74c   -0.0000           7
iter: 819 18:37:22   -13.711299c -2.08  -4.92c   -0.0000           8
iter: 820 18:37:24   -13.711309c -2.16  -4.98c   -0.0000           1
iter: 821 18:37:42   -13.711117c -0.44  -3.59    -0.0000          12
iter: 822 18:37:55   -13.711420c -1.34  -4.21c   -0.0000           9
iter: 823 18:38:10   -13.710992c -0.78  -4.45c   -0.0000          11
iter: 824 18:38:21   -13.711336c -1.75  -3.58    -0.0000           7
iter: 825 18:38:32   -13.711377c -1.26  -3.82    -0.0000           8
iter: 826 18:38:42   -13.711334c -2.83  -4.60c   -0.0000           7
iter: 827 18:38:43   -13.711329c -3.43  -5.82c   -0.0000           1
iter: 828 18:38:45   -13.711317c -3.64  -5.38c   -0.0000           1
iter: 829 18:38:47   -13.711309c -3.50  -5.32c   -0.0000           1
iter: 830 18:39:00   -13.711344c -1.66  -3.88    -0.0000           9
iter: 831 18:39:07   -13.711332c -2.14  -3.72    -0.0000           5
iter: 832 18:39:15   -13.711320c -2.79  -3.77    -0.0000           6
iter: 833 18:39:25   -13.711318c -3.40  -4.06c   -0.0000           5
iter: 834 18:39:26   -13.711315c -3.68  -5.31c   -0.0000           1
iter: 835 18:39:43   -13.711354c -1.38  -3.78    -0.0000          11
iter: 836 18:39:57   -13.711323c -2.60  -4.06c   -0.0000           8
iter: 837 18:39:59   -13.711328c -2.70  -5.15c   -0.0000           1
iter: 838 18:40:16   -13.711384c -0.80  -4.41c   -0.0000          12
iter: 839 18:40:32   -13.711343c -2.03  -4.04c   -0.0000          10
iter: 840 18:40:45   -13.711319c -1.42  -3.93    -0.0000           9
iter: 841 18:40:57   -13.711320c -3.75  -4.29c   -0.0000           9
iter: 842 18:40:59   -13.711319c -4.21  -6.25c   -0.0000           1
iter: 843 18:41:01   -13.711316c -4.10  -5.82c   -0.0000           1
iter: 844 18:41:02   -13.711311c -3.93  -5.65c   -0.0000           1
iter: 845 18:41:04   -13.711297c -3.64  -5.20c   -0.0000           1
iter: 846 18:41:06   -13.711291c -3.76  -5.36c   -0.0000           1
iter: 847 18:41:08   -13.711292c -3.94  -5.72c   -0.0000           1
iter: 848 18:41:09   -13.711289c -3.91  -5.42c   -0.0000           1
iter: 849 18:41:11   -13.711288c -3.84  -5.43c   -0.0000           1
iter: 850 18:41:13   -13.711290c -3.81  -5.34c   -0.0000           1
iter: 851 18:41:15   -13.711297c -3.80  -5.32c   -0.0000           1
iter: 852 18:41:17   -13.711303c -4.00  -5.58c   -0.0000           1
iter: 853 18:41:20   -13.711311c -3.90  -5.32c   -0.0000           1
iter: 854 18:41:22   -13.711311c -4.04  -5.58c   -0.0000           1
iter: 855 18:41:23   -13.711309c -4.02  -5.60c   -0.0000           1
iter: 856 18:41:25   -13.711308c -4.23  -5.81c   -0.0000           1
iter: 857 18:41:27   -13.711306c -4.11  -5.86c   -0.0000           1
iter: 858 18:41:29   -13.711304c -4.07  -5.75c   -0.0000           1
iter: 859 18:41:30   -13.711304c -4.29  -6.09c   -0.0000           1
iter: 860 18:41:32   -13.711305c -4.31  -5.95c   -0.0000           1
iter: 861 18:41:34   -13.711304c -4.38  -5.97c   -0.0000           1
iter: 862 18:41:36   -13.711304c -4.19  -5.64c   -0.0000           1
iter: 863 18:41:37   -13.711303c -4.02  -5.55c   -0.0000           1
iter: 864 18:41:39   -13.711303c -4.11  -5.68c   -0.0000           1
iter: 865 18:41:50   -13.711310c -1.97  -4.03c   -0.0000           8
iter: 866 18:41:54   -13.711312c -1.96  -4.92c   -0.0000           2
iter: 867 18:42:02   -13.711279c -1.47  -4.41c   -0.0000           6
iter: 868 18:42:11   -13.711284c -1.73  -4.30c   -0.0000           6
iter: 869 18:42:19   -13.711305c -2.85  -4.03c   -0.0000           6
iter: 870 18:42:24   -13.711308c -2.63  -4.92c   -0.0000           3
iter: 871 18:42:35   -13.711223c -1.47  -3.44    -0.0000           8
iter: 872 18:42:46   -13.711305c -3.62  -3.48    -0.0000           8
iter: 873 18:42:48   -13.711306c -3.49  -5.06c   -0.0000           1
iter: 874 18:42:57   -13.711314c -2.41  -4.83c   -0.0000           6
iter: 875 18:43:00   -13.711317c -2.50  -5.09c   -0.0000           1
iter: 876 18:43:16   -13.711280c -0.92  -4.81c   -0.0000          11
iter: 877 18:43:26   -13.711311c -2.28  -3.92    -0.0000           7
iter: 878 18:43:36   -13.711321c -2.00  -4.50c   -0.0000           7
iter: 879 18:43:50   -13.711309c -4.10  -4.32c   -0.0000           8
iter: 880 18:43:52   -13.711309c -4.21  -6.27c   -0.0000           1
iter: 881 18:43:54   -13.711306c -3.50  -5.18c   -0.0000           1
iter: 882 18:43:56   -13.711308c -4.36  -6.11c   -0.0000           1
iter: 883 18:43:57   -13.711309c -4.63  -5.83c   -0.0000           1
iter: 884 18:43:59   -13.711309c -4.33  -5.48c   -0.0000           1
iter: 885 18:44:01   -13.711308c -4.37  -5.48c   -0.0000           1
iter: 886 18:44:12   -13.711310c -1.93  -4.46c   -0.0000           8
iter: 887 18:44:14   -13.711313c -1.93  -5.14c   -0.0000           1
iter: 888 18:44:28   -13.708824c -0.10  -3.41    -0.0000          10
iter: 889 18:44:42   -13.711510c -0.91  -4.82c   -0.0000          10
iter: 890 18:45:00   -13.709262c -0.16  -3.20    -0.0000          12
iter: 891 18:45:15   -13.711440c -0.90  -4.64c   -0.0000          11
iter: 892 18:45:28   -13.710853c -0.34  -3.66    -0.0000           9
iter: 893 18:45:40   -13.711618c -1.41  -3.97    -0.0000           9
iter: 894 18:45:53   -13.711399c -1.05  -3.64    -0.0000           9
iter: 895 18:46:07   -13.711497c -2.47  -3.89    -0.0000          10
iter: 896 18:46:09   -13.711479c -3.02  -5.23c   -0.0000           1
iter: 897 18:46:19   -13.711446c -1.67  -4.40c   -0.0000           7
iter: 898 18:46:30   -13.711438c -2.47  -4.27c   -0.0000           8
iter: 899 18:46:38   -13.711420c -3.36  -4.22c   -0.0000           6
iter: 900 18:46:40   -13.711412c -3.48  -5.65c   -0.0000           1
iter: 901 18:46:47   -13.711362c -2.86  -3.62    -0.0000           5
iter: 902 18:46:52   -13.711366c -3.14  -4.42c   -0.0000           3
iter: 903 18:47:03   -13.711329c -1.50  -4.21c   -0.0000           8
iter: 904 18:47:18   -13.711359c -3.12  -4.14c   -0.0000           9
iter: 905 18:47:27   -13.711361c -3.86  -3.69    -0.0000           5
iter: 906 18:47:29   -13.711359c -4.10  -6.12c   -0.0000           1
iter: 907 18:47:37   -13.711327c -2.25  -3.60    -0.0000           6
iter: 908 18:47:50   -13.711351c -4.11  -4.67c   -0.0000           9
iter: 909 18:47:51   -13.711349c -4.27  -6.31c   -0.0000           1
iter: 910 18:47:53   -13.711322c -3.87  -5.14c   -0.0000           1
iter: 911 18:48:03   -13.711317c -2.35  -4.40c   -0.0000           7
iter: 912 18:48:05   -13.711342c -2.43  -5.19c   -0.0000           1
iter: 913 18:48:19   -13.711488c -0.81  -4.47c   -0.0000          10
iter: 914 18:48:30   -13.711373c -2.14  -4.07c   -0.0000           8
iter: 915 18:48:40   -13.711319c -1.70  -4.63c   -0.0000           7
iter: 916 18:48:50   -13.711341c -4.04  -4.72c   -0.0000           7
iter: 917 18:48:52   -13.711340c -4.30  -6.32c   -0.0000           1
iter: 918 18:49:02   -13.711326c -2.87  -3.63    -0.0000           7
iter: 919 18:49:04   -13.711329c -2.98  -5.70c   -0.0000           1
iter: 920 18:49:17   -13.711395c -1.12  -4.22c   -0.0000           9
iter: 921 18:49:28   -13.711336c -2.94  -4.48c   -0.0000           8
iter: 922 18:49:37   -13.711328c -3.84  -3.67    -0.0000           5
iter: 923 18:49:38   -13.711327c -3.96  -6.04c   -0.0000           1
iter: 924 18:49:51   -13.711357c -1.62  -4.47c   -0.0000           9
iter: 925 18:50:04   -13.711329c -4.04  -4.12c   -0.0000           8
iter: 926 18:50:06   -13.711329c -4.20  -5.97c   -0.0000           1
iter: 927 18:50:17   -13.711329c -1.79  -4.29c   -0.0000           7
iter: 928 18:50:29   -13.711327c -3.75  -4.03c   -0.0000           8
iter: 929 18:50:30   -13.711327c -3.91  -5.81c   -0.0000           1
iter: 930 18:50:42   -13.711362c -1.49  -4.45c   -0.0000           8
iter: 931 18:50:50   -13.711330c -3.45  -3.61    -0.0000           6
iter: 932 18:50:52   -13.711329c -3.56  -5.56c   -0.0000           1
iter: 933 18:51:03   -13.711353c -1.15  -3.13    -0.0000           8
iter: 934 18:51:16   -13.711325c -2.95  -3.95    -0.0000           9
iter: 935 18:51:18   -13.711322c -3.13  -5.17c   -0.0000           1
iter: 936 18:51:29   -13.711393c -0.91  -2.88    -0.0000           8
iter: 937 18:51:43   -13.711337c -2.38  -4.31c   -0.0000          10
iter: 938 18:51:56   -13.711317c -2.25  -4.47c   -0.0000           8
iter: 939 18:51:58   -13.711327c -2.35  -4.99c   -0.0000           1
iter: 940 18:52:13   -13.711292c -0.58  -4.28c   -0.0000          10
iter: 941 18:52:27   -13.711400c -1.64  -4.45c   -0.0000          10
iter: 942 18:52:45   -13.711240c -1.06  -4.31c   -0.0000          13
iter: 943 18:52:58   -13.711333c -2.58  -4.09c   -0.0000           9
iter: 944 18:53:00   -13.711339c -3.04  -5.02c   -0.0000           1
iter: 945 18:53:11   -13.711411c -1.23  -3.41    -0.0000           8
iter: 946 18:53:23   -13.711353c -2.27  -3.99    -0.0000           8
iter: 947 18:53:32   -13.711326c -2.65  -4.39c   -0.0000           7
iter: 948 18:53:34   -13.711332c -2.82  -5.25c   -0.0000           1
iter: 949 18:53:47   -13.711451c -0.92  -3.37    -0.0000           8
iter: 950 18:53:59   -13.711358c -2.27  -4.27c   -0.0000           9
iter: 951 18:54:11   -13.711305c -1.92  -4.44c   -0.0000           8
iter: 952 18:54:22   -13.711330c -4.00  -5.11c   -0.0000           8
iter: 953 18:54:24   -13.711328c -4.12  -5.86c   -0.0000           1
iter: 954 18:54:35   -13.711300c -1.73  -3.72    -0.0000           8
iter: 955 18:54:48   -13.711325c -4.26  -4.09c   -0.0000           8
iter: 956 18:54:50   -13.711325c -4.29  -5.97c   -0.0000           1
iter: 957 18:55:01   -13.711363c -1.64  -4.00c   -0.0000           7
iter: 958 18:55:09   -13.711329c -3.52  -3.57    -0.0000           6
iter: 959 18:55:15   -13.711324c -4.25  -3.59    -0.0000           4
iter: 960 18:55:17   -13.711323c -4.56  -5.80c   -0.0000           1
iter: 961 18:55:32   -13.711318c -1.96  -3.96    -0.0000          10
iter: 962 18:55:45   -13.711321c -3.32  -4.41c   -0.0000           9
iter: 963 18:55:46   -13.711323c -3.41  -5.47c   -0.0000           1
iter: 964 18:55:58   -13.711430c -1.05  -3.78    -0.0000           8
iter: 965 18:56:10   -13.711333c -2.94  -4.08c   -0.0000           9
iter: 966 18:56:12   -13.711322c -3.08  -4.95c   -0.0000           1
iter: 967 18:56:23   -13.711274c -0.80  -4.11c   -0.0000           8
iter: 968 18:56:36   -13.711325c -2.08  -3.80    -0.0000           8
iter: 969 18:56:50   -13.711333c -1.54  -4.22c   -0.0000          10
iter: 970 18:57:02   -13.711318c -3.75  -4.42c   -0.0000           8
iter: 971 18:57:04   -13.711319c -4.04  -5.85c   -0.0000           1
iter: 972 18:57:06   -13.711324c -3.51  -5.14c   -0.0000           1
iter: 973 18:57:08   -13.711322c -3.75  -5.31c   -0.0000           1
iter: 974 18:57:18   -13.711318c -1.70  -4.17c   -0.0000           7
iter: 975 18:57:19   -13.711337c -1.74  -4.73c   -0.0000           1
iter: 976 18:57:32   -13.709090c -0.10  -3.85    -0.0000           9
iter: 977 18:57:47   -13.711753c -0.84  -4.88c   -0.0000          11
iter: 978 18:58:01   -13.706824  -0.01  -4.30c   -0.0000          10
iter: 979 18:58:16   -13.711439  -0.85  -4.64c   -0.0000          10
iter: 980 18:58:30   -13.711176  -0.24  -3.71    -0.0000           9
iter: 981 18:58:41   -13.711783c -1.33  -3.74    -0.0000           8
iter: 982 18:58:51   -13.711488c -1.07  -4.51c   -0.0000           7
iter: 983 18:59:02   -13.711628c -2.45  -4.29c   -0.0000           8
iter: 984 18:59:04   -13.711595c -2.92  -5.02c   -0.0000           1
iter: 985 18:59:14   -13.711477c -2.50  -3.64    -0.0000           7
iter: 986 18:59:16   -13.711474c -2.98  -5.11c   -0.0000           1
iter: 987 18:59:30   -13.711481c -1.73  -4.38c   -0.0000           9
iter: 988 18:59:41   -13.711456c -2.79  -4.10c   -0.0000           8
iter: 989 18:59:49   -13.711439c -3.28  -3.67    -0.0000           5
iter: 990 18:59:51   -13.711438c -3.42  -5.61c   -0.0000           1
iter: 991 19:00:05   -13.711417c -1.59  -4.51c   -0.0000           9
iter: 992 19:00:17   -13.711428c -3.53  -3.96    -0.0000           8
iter: 993 19:00:18   -13.711422c -3.42  -5.55c   -0.0000           1
iter: 994 19:00:32   -13.711068c -0.72  -4.08c   -0.0000           9
iter: 995 19:00:45   -13.711405c -2.82  -3.89    -0.0000           9
iter: 996 19:00:52   -13.711409c -2.73  -3.92    -0.0000           5
iter: 997 19:00:54   -13.711408c -2.98  -5.36c   -0.0000           1
iter: 998 19:01:07   -13.711382c -1.35  -4.41c   -0.0000           9
iter: 999 19:01:19   -13.711395c -2.74  -3.98    -0.0000           9
iter:1000 19:01:31   -13.711395c -2.88  -4.52c   -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


