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

User:   aes38@compute-79
Date:   Fri Oct 13 16:06:46 2023
Arch:   x86_64
Pid:    725239
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS/fourthext/10
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: 127.54 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: 186.88 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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 |            |                                                    |  
 |            |                   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 16:07:33   -13.694833  -0.65  -3.34    -0.0000          12
iter:   2 16:08:03   -13.699449  +0.17  -4.69c   -0.0000          13
iter:   3 16:08:38   -13.704574  +0.25  -4.45c   -0.0000          13
iter:   4 16:09:15   -13.711705  -0.44  -4.07c   -0.0000          12
iter:   5 16:09:43   -13.712907  -0.27  -3.64    -0.0000          12
iter:   6 16:10:18   -13.713459c -0.23  -3.69    -0.0000          11
iter:   7 16:10:50   -13.715500c -0.30  -4.22c   +0.0000          10
iter:   8 16:11:26   -13.716334c -0.50  -3.69    +0.0000          11
iter:   9 16:12:00   -13.716413c -0.64  -4.69c   +0.0000           9
iter:  10 16:12:36   -13.715007c -0.57  -3.48    +0.0000          11
iter:  11 16:13:15   -13.713197c -0.40  -3.56    +0.0000          11
iter:  12 16:13:46   -13.714423c -0.76  -4.23c   +0.0000           9
iter:  13 16:14:12   -13.714612c -0.87  -3.97    +0.0000          10
iter:  14 16:14:46   -13.713700c -0.78  -4.95c   +0.0000           9
iter:  15 16:15:18   -13.712861c -0.79  -3.90    +0.0000          10
iter:  16 16:15:49   -13.712864c -0.97  -3.94    +0.0000          10
iter:  17 16:16:23   -13.712869c -0.88  -4.25c   +0.0000          11
iter:  18 16:16:31   -13.712332c -0.97  -3.77    +0.0000           1
iter:  19 16:17:15   -13.712003c -1.18  -3.63    +0.0000          10
iter:  20 16:17:53   -13.711546c -1.05  -4.37c   +0.0000          10
iter:  21 16:18:10   -13.711190c -1.00  -3.86    +0.0000           5
iter:  22 16:18:31   -13.711384c -1.42  -3.77    +0.0000           8
iter:  23 16:18:53   -13.711441c -1.35  -2.49    +0.0000           7
iter:  24 16:19:09   -13.711306c -1.31  -3.16    +0.0000           7
iter:  25 16:19:37   -13.711152c -1.43  -3.96    +0.0000          10
iter:  26 16:19:42   -13.710979c -1.24  -4.15c   +0.0000           1
iter:  27 16:20:11   -13.710597c -0.98  -3.80    +0.0000          10
iter:  28 16:20:27   -13.710672c -1.23  -4.40c   +0.0000           7
iter:  29 16:20:53   -13.710497c -1.00  -3.72    +0.0000          10
iter:  30 16:21:20   -13.710344c -1.24  -4.20c   +0.0000           8
iter:  31 16:21:49   -13.710157c -1.17  -4.18c   +0.0000           9
iter:  32 16:22:23   -13.709767c -0.97  -5.02c   +0.0000          10
iter:  33 16:22:57   -13.709487c -0.92  -4.39c   +0.0000          10
iter:  34 16:23:27   -13.709136c -0.77  -4.16c   +0.0000           9
iter:  35 16:24:01   -13.709097c -0.74  -4.41c   +0.0000          10
iter:  36 16:24:32   -13.708204c -0.33  -4.55c   +0.0000          10
iter:  37 16:25:03   -13.706090c -0.06  -2.97    +0.0000          10
iter:  38 16:25:41   -13.701330  +0.20  -4.45c   +0.0000          13
iter:  39 16:30:11   -13.008312  +1.79  -1.85    +0.0000         101
iter:  40 16:31:03   -13.674192  +0.88  -4.32c   +0.0000          20
iter:  41 16:31:54   -13.560201  +1.46  -3.99    +0.0000          15
iter:  42 16:32:45   -11.558640  +2.60  -3.04    +0.0000          20
iter:  43 16:33:13   -11.224292  +2.66  -3.70    +0.0000          11
iter:  44 16:34:16   -12.294915  +2.32  -4.19c   +0.0000          19
iter:  45 16:35:15   -13.162007  +1.63  -3.22    +0.0000          17
iter:  46 16:36:17   -13.373121  +1.57  -2.59    +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  47 16:37:14   -13.360317  +1.04  -3.30    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  48 16:37:52   -13.711301  +0.47  -2.58    +0.0000           8
iter:  49 16:38:17   -13.687787  +0.99  -3.75    +0.0000           8
iter:  50 16:38:35   -13.679518  +0.99  -3.60    +0.0000           7
iter:  51 16:39:01   -13.119636  +1.88  -1.67    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  52 16:40:26   -12.844401  +1.73  -3.85    -0.0000          24
iter:  53 16:41:13   -13.123976  +1.61  -3.44    -0.0000          16
iter:  54 16:42:15   -13.270051  +1.15  -2.99    -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  55 16:43:16   -13.713268  +0.79  -4.22c   +0.0000           9
iter:  56 16:43:43   -13.772810  +0.93  -3.81    +0.0000           8
iter:  57 16:44:12   -13.787493  +1.13  -4.05c   -0.0000           9
iter:  58 16:44:36   -13.765097  +0.99  -3.98    -0.0000           8
iter:  59 16:45:05   -13.592977  +1.64  -3.34    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  60 16:45:32   -12.594357  +1.02  -0.73    -0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  61 16:45:58   -13.236446  +0.92  -4.04c   +0.0000           6
iter:  62 16:46:13   -13.109020  +1.44  -4.33c   +0.0000           7
iter:  63 16:46:38   -13.239596  +1.10  -3.79    +0.0000           9
iter:  64 16:47:03   -13.202420  +1.15  -3.06    +0.0000          10
iter:  65 16:47:28   -13.132221  +1.20  -4.18c   +0.0000           9
iter:  66 16:48:00   -13.171887  +1.12  -1.66    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  67 16:49:22   -13.328754  +0.73  -3.76    -0.0000          15
iter:  68 16:49:44   -13.412096  +0.50  -3.53    -0.0000          10
iter:  69 16:50:22   -13.519803  +0.84  -3.65    -0.0000          12
iter:  70 16:50:54   -12.979652  +1.41  -3.73    -0.0000           8
iter:  71 16:51:12   -13.533172  +0.74  -3.28    +0.0000           7
iter:  72 16:51:42   -13.575965  +0.85  -3.99    -0.0000           9
iter:  73 16:52:17   -13.645724  +0.55  -4.19c   -0.0000           9
iter:  74 16:52:54   -13.678499  +0.49  -4.33c   -0.0000          10
iter:  75 16:53:23   -13.687417  +0.28  -3.87    -0.0000           8
iter:  76 16:53:59   -13.692523  +0.21  -4.02c   -0.0000          10
iter:  77 16:54:24   -13.692907  +0.47  -3.89    -0.0000           9
iter:  78 16:55:00   -13.702022  +0.31  -5.01c   +0.0000          12
iter:  79 16:55:25   -13.713672  +0.05  -4.64c   +0.0000          11
iter:  80 16:55:49   -13.713515  -0.03  -4.15c   +0.0000          10
iter:  81 16:56:17   -13.704848  +0.26  -4.37c   +0.0000           9
iter:  82 16:56:48   -13.701041  +0.31  -4.61c   +0.0000          10
iter:  83 16:57:21   -13.694948  +0.57  -4.17c   +0.0000          11
iter:  84 16:58:00   -13.703793  +0.37  -4.02c   +0.0000          14
iter:  85 16:59:46   -13.638727  +0.90  -3.81    +0.0000          31
iter:  86 17:00:09   -13.674493  +0.99  -1.65    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  87 17:00:50   -13.708895  +0.50  -3.99    -0.0000          11
iter:  88 17:01:09   -13.734189  +0.85  -4.03c   -0.0000           9
iter:  89 17:01:23   -13.736317  +0.98  -3.95    -0.0000           7
iter:  90 17:01:42   -13.748411  +0.82  -4.12c   +0.0000           6
iter:  91 17:02:17   -13.677184  +1.43  -4.43c   -0.0000          11
iter:  92 17:02:48   -13.865861  +0.97  -4.49c   -0.0000           9
iter:  93 17:03:12   -13.860447  +1.24  -3.95    -0.0000           8
iter:  94 17:03:34   -13.942223  +1.02  -4.27c   -0.0000           6
iter:  95 17:04:06   -13.846418  +1.60  -4.48c   -0.0000           9
iter:  96 17:04:44   -13.874514  +1.62  -5.89c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  97 17:05:57    -6.396219  +3.19  -5.61c   +0.0000          16
iter:  98 17:11:10    -9.943166  +2.12  -1.99    -0.0000         101
iter:  99 17:13:03   -12.593766  +1.74  -4.23c   +0.0000          33
iter: 100 17:13:43   -12.771209  +1.73  -3.54    -0.0000          13
iter: 101 17:14:26    -4.333481  +3.22  -1.83    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 102 17:15:02   -13.521008  +1.05  -3.98    +0.0000           6
iter: 103 17:15:23   -13.562202  +1.65  -4.49c   -0.0000           7
iter: 104 17:15:54   -13.688661  +1.57  -3.70    +0.0000          10
iter: 105 17:16:26   -13.842086  +0.93  -3.35    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 106 17:17:34   -12.419925  +2.24  -4.34c   +0.0000          22
iter: 107 17:18:24   -12.968964  +1.37  -4.67c   -0.0000          16
iter: 108 17:19:24   -13.131195  +1.17  -4.52c   -0.0000          16
iter: 109 17:22:49   -12.116891  +2.21  -1.86    -0.0000          60
MOM has detected variational collapse, occupied orbitals have changed
iter: 110 17:23:33   -13.336375  +1.00  -4.09c   +0.0000           6
iter: 111 17:24:01   -13.143171  +1.69  -4.27c   -0.0000           8
iter: 112 17:24:29   -13.380392  +1.16  -4.65c   -0.0000           9
iter: 113 17:24:48   -13.272420  +1.47  -4.26c   -0.0000           7
iter: 114 17:25:10   -13.247596  +1.64  -4.19c   -0.0000           8
iter: 115 17:25:38   -13.147815  +1.91  -5.41c   -0.0000           9
iter: 116 17:26:01   -13.479452  +1.20  -4.79c   -0.0000          10
iter: 117 17:26:29   -13.387714  +1.79  -4.61c   -0.0000           8
iter: 118 17:27:12   -13.595826  +1.18  -3.74    -0.0000          14
iter: 119 17:27:37   -13.650307  +0.84  -4.52c   -0.0000          10
iter: 120 17:28:09   -13.673736  +0.71  -3.79    -0.0000           8
iter: 121 17:28:29   -13.690399  +0.53  -3.43    -0.0000           9
iter: 122 17:29:13   -13.697002  +0.46  -3.99    -0.0000          11
iter: 123 17:30:37   -13.701813  +0.76  -3.98    -0.0000          21
iter: 124 17:31:08   -13.684211  +0.88  -3.94    -0.0000          11
iter: 125 17:31:40   -13.687243  +0.65  -4.06c   -0.0000          11
iter: 126 17:32:01   -13.709584  -0.06  -3.04    -0.0000           8
iter: 127 17:32:24   -13.712128  -0.03  -4.31c   -0.0000           8
iter: 128 17:32:50   -13.713589  -0.26  -4.08c   -0.0000           8
iter: 129 17:33:24   -13.712023c -0.09  -4.15c   -0.0000          11
iter: 130 17:34:04   -13.713896c -0.27  -3.84    -0.0000          10
iter: 131 17:34:27   -13.709632  +0.12  -3.20    -0.0000           8
iter: 132 17:34:47   -13.710116  -0.02  -3.67    -0.0000           8
iter: 133 17:35:12   -13.710896c -0.14  -3.67    -0.0000           8
iter: 134 17:35:39   -13.710312c -0.08  -3.94    -0.0000          10
iter: 135 17:36:09   -13.712832c -0.48  -4.33c   -0.0000           9
iter: 136 17:36:32   -13.713333c -0.76  -4.26c   -0.0000           8
iter: 137 17:37:04   -13.712033c -0.48  -4.25c   -0.0000           9
iter: 138 17:37:27   -13.712572c -0.70  -3.43    -0.0000           9
iter: 139 17:37:50   -13.712706c -0.89  -4.78c   -0.0000           9
iter: 140 17:38:20   -13.712491c -0.51  -4.17c   -0.0000           9
iter: 141 17:38:49   -13.711570c -0.51  -4.01c   -0.0000          13
iter: 142 17:38:54   -13.712097c -0.85  -3.54    -0.0000           3
iter: 143 17:39:34   -13.712348c -0.75  -3.03    -0.0000          16
iter: 144 17:40:03   -13.711233c -0.57  -2.82    -0.0000          11
iter: 145 17:40:24   -13.711421c -0.91  -3.21    -0.0000           7
iter: 146 17:41:06   -13.711854c -0.80  -4.28c   -0.0000          14
iter: 147 17:41:52   -13.711105c -0.57  -5.47c   -0.0000          14
iter: 148 17:42:16   -13.711504c -1.01  -3.72    -0.0000           8
iter: 149 17:43:08   -13.711976c -0.53  -3.48    -0.0000          13
iter: 150 17:43:29   -13.711820c -0.62  -3.13    -0.0000           7
iter: 151 17:44:01   -13.710941c -0.79  -4.10c   -0.0000          11
iter: 152 17:44:26   -13.711401c -1.45  -3.61    -0.0000           8
iter: 153 17:44:49   -13.711695c -1.45  -3.92    -0.0000          13
iter: 154 17:45:01   -13.711706c -0.74  -4.78c   -0.0000           6
iter: 155 17:45:22   -13.711909c -0.65  -3.71    -0.0000          11
iter: 156 17:45:45   -13.708708c -0.08  -3.98    -0.0000          10
iter: 157 17:46:24   -13.710949c -0.20  -3.82    -0.0000          15
iter: 158 17:46:48   -13.711956c -0.65  -4.56c   -0.0000           9
iter: 159 17:47:33   -13.711843c -0.35  -3.41    -0.0000          14
iter: 160 17:47:52   -13.712307c -0.94  -3.32    -0.0000           8
iter: 161 17:48:22   -13.711594c -0.54  -4.38c   -0.0000          14
iter: 162 17:48:42   -13.712117c -1.32  -4.07c   -0.0000           9
iter: 163 17:49:07   -13.712321c -0.98  -2.96    -0.0000           8
iter: 164 17:49:54   -13.712194c -1.68  -3.50    -0.0000          15
iter: 165 17:50:28   -13.712063c -1.78  -3.77    -0.0000          10
iter: 166 17:50:42   -13.712034c -1.87  -4.81c   -0.0000           4
iter: 167 17:51:06   -13.711489c -0.85  -3.86    -0.0000          10
iter: 168 17:51:39   -13.711452c -1.08  -3.96    -0.0000          12
iter: 169 17:52:08   -13.711538c -1.32  -3.22    -0.0000          11
iter: 170 17:52:38   -13.711467c -1.80  -3.88    -0.0000           8
iter: 171 17:53:13   -13.711406c -1.08  -3.79    -0.0000          12
iter: 172 17:53:29   -13.709309c -0.38  -5.00c   -0.0000           7
iter: 173 17:53:48   -13.711206c -0.75  -3.67    -0.0000          10
iter: 174 17:54:08   -13.711556c -1.10  -2.63    -0.0000          11
iter: 175 17:54:20   -13.711688c -1.46  -3.81    -0.0000           6
iter: 176 17:54:39   -13.711728c -1.36  -4.10c   -0.0000           9
iter: 177 17:55:17   -13.711813c -1.79  -3.62    -0.0000          12
iter: 178 17:55:37   -13.711774c -1.79  -4.41c   -0.0000           8
iter: 179 17:55:58   -13.711732c -1.91  -3.92    -0.0000           7
iter: 180 17:56:22   -13.711706c -2.09  -3.63    -0.0000           9
iter: 181 17:56:56   -13.711602c -1.92  -3.04    -0.0000          11
iter: 182 17:57:35   -13.711628c -1.82  -4.58c   -0.0000          11
iter: 183 17:57:53   -13.711639c -1.94  -4.54c   -0.0000           5
iter: 184 17:58:28   -13.711524c -1.67  -2.21    -0.0000          10
iter: 185 17:58:42   -13.711522c -1.79  -4.52c   -0.0000           4
iter: 186 17:59:04   -13.711599c -0.43  -3.85    -0.0000          10
iter: 187 17:59:35   -13.711670c -1.25  -3.70    -0.0000           9
iter: 188 18:00:10   -13.711475c -1.10  -3.58    -0.0000          11
iter: 189 18:00:36   -13.711503c -1.97  -3.88    -0.0000           8
iter: 190 18:01:20   -13.711648c -1.35  -3.60    -0.0000          12
iter: 191 18:01:52   -13.711532c -2.70  -3.66    -0.0000           9
iter: 192 18:01:58   -13.711531c -2.78  -5.62c   -0.0000           1
iter: 193 18:02:21   -13.711364c -1.36  -3.17    -0.0000           8
iter: 194 18:02:48   -13.711369c -1.56  -4.11c   -0.0000           8
iter: 195 18:03:26   -13.711422c -0.79  -4.42c   -0.0000          12
iter: 196 18:03:52   -13.711557c -1.31  -4.07c   -0.0000          10
iter: 197 18:04:22   -13.711404c -1.54  -4.25c   -0.0000          11
iter: 198 18:04:44   -13.711401c -2.12  -4.01c   -0.0000          10
iter: 199 18:05:08   -13.711431c -1.74  -4.10c   -0.0000           9
iter: 200 18:05:29   -13.711425c -1.96  -3.84    -0.0000           9
iter: 201 18:06:06   -13.711357c -1.69  -5.01c   -0.0000          13
iter: 202 18:06:28   -13.711336c -1.87  -4.42c   -0.0000           8
iter: 203 18:06:58   -13.711388c -1.45  -3.62    -0.0000           9
iter: 204 18:07:20   -13.711342c -2.13  -3.61    -0.0000           8
iter: 205 18:07:28   -13.711354c -2.17  -5.01c   -0.0000           1
iter: 206 18:08:08   -13.711121c -1.07  -4.59c   -0.0000          13
iter: 207 18:08:44   -13.711358c -1.91  -3.99    -0.0000          11
iter: 208 18:09:06   -13.711535c -1.26  -3.79    -0.0000           9
iter: 209 18:09:38   -13.711396c -2.22  -3.59    -0.0000          11
iter: 210 18:09:41   -13.711396c -2.33  -5.62c   -0.0000           1
iter: 211 18:10:10   -13.711297c -1.32  -3.19    -0.0000           9
iter: 212 18:10:36   -13.711356c -2.25  -4.06c   -0.0000           8
iter: 213 18:11:07   -13.711429c -1.98  -2.56    -0.0000          11
iter: 214 18:11:33   -13.711369c -2.65  -2.77    -0.0000           8
iter: 215 18:11:35   -13.711364c -2.54  -5.41c   -0.0000           1
iter: 216 18:12:01   -13.711319c -2.18  -4.28c   -0.0000           7
iter: 217 18:12:24   -13.711320c -2.60  -4.21c   -0.0000           7
iter: 218 18:13:03   -13.711348c -2.06  -3.48    -0.0000          12
iter: 219 18:13:14   -13.711337c -2.07  -4.58c   -0.0000           4
iter: 220 18:13:44   -13.711195c -1.28  -4.49c   -0.0000          11
iter: 221 18:14:00   -13.711274c -1.96  -3.87    -0.0000           8
iter: 222 18:14:24   -13.711399c -1.62  -3.69    -0.0000          11
iter: 223 18:14:46   -13.711296c -2.84  -3.78    -0.0000           9
iter: 224 18:14:49   -13.711296c -2.88  -5.83c   -0.0000           1
iter: 225 18:15:15   -13.711552c -0.75  -2.91    -0.0000          12
iter: 226 18:15:48   -13.711361c -1.97  -4.10c   -0.0000          14
iter: 227 18:16:16   -13.711266c -1.83  -3.38    -0.0000          11
iter: 228 18:16:45   -13.711291c -2.60  -3.95    -0.0000          10
iter: 229 18:17:09   -13.711357c -2.05  -3.20    -0.0000          10
iter: 230 18:17:16   -13.711358c -2.12  -4.75c   -0.0000           3
iter: 231 18:17:35   -13.711075c -0.83  -4.14c   -0.0000          11
iter: 232 18:17:54   -13.711279c -1.72  -4.23c   -0.0000           9
iter: 233 18:18:14   -13.711489c -1.11  -3.26    -0.0000           9
iter: 234 18:18:40   -13.711342c -2.51  -4.13c   -0.0000           9
iter: 235 18:18:59   -13.711294c -2.46  -3.24    -0.0000           8
iter: 236 18:19:13   -13.711301c -2.66  -3.76    -0.0000           6
iter: 237 18:19:44   -13.711430c -1.38  -4.81c   -0.0000          14
iter: 238 18:20:11   -13.711352c -2.27  -3.89    -0.0000           8
iter: 239 18:20:42   -13.711288c -2.27  -3.87    -0.0000          12
iter: 240 18:21:04   -13.711305c -3.44  -4.54c   -0.0000           9
iter: 241 18:21:08   -13.711304c -3.47  -5.64c   -0.0000           1
iter: 242 18:21:28   -13.711483c -0.98  -3.26    -0.0000          10
iter: 243 18:21:56   -13.711342c -2.32  -3.87    -0.0000          12
iter: 244 18:22:18   -13.711280c -2.17  -2.91    -0.0000          10
iter: 245 18:22:39   -13.711294c -2.90  -3.60    -0.0000           8
iter: 246 18:23:09   -13.711330c -2.40  -3.65    -0.0000          12
iter: 247 18:23:16   -13.711335c -2.43  -5.17c   -0.0000           3
iter: 248 18:23:42   -13.711080c -0.94  -4.58c   -0.0000          11
iter: 249 18:24:10   -13.711275c -1.83  -3.91    -0.0000           9
iter: 250 18:24:54   -13.711421c -1.16  -5.38c   +0.0000          14
iter: 251 18:25:17   -13.711326c -2.46  -4.45c   +0.0000           9
iter: 252 18:25:34   -13.711296c -3.38  -2.09    +0.0000           7
iter: 253 18:25:44   -13.711293c -3.49  -4.34c   +0.0000           4
iter: 254 18:26:12   -13.710960c -0.50  -3.87    +0.0000          10
iter: 255 18:26:41   -13.711323c -2.37  -2.51    +0.0000          14
iter: 256 18:27:03   -13.711258c -2.11  -2.95    +0.0000           8
iter: 257 18:27:22   -13.711269c -2.33  -4.25c   +0.0000           7
iter: 258 18:27:41   -13.711531c -0.86  -3.13    +0.0000           8
iter: 259 18:28:15   -13.711374c -1.73  -3.41    +0.0000          11
iter: 260 18:28:49   -13.711229c -1.52  -3.56    +0.0000          11
iter: 261 18:29:16   -13.711271c -2.36  -4.06c   +0.0000           8
iter: 262 18:29:35   -13.711358c -1.83  -3.34    +0.0000           8
iter: 263 18:29:55   -13.711307c -2.86  -3.63    +0.0000           8
iter: 264 18:29:58   -13.711304c -3.02  -5.52c   +0.0000           1
iter: 265 18:30:23   -13.711202c -1.31  -3.61    +0.0000          12
iter: 266 18:30:40   -13.711267c -2.21  -3.85    +0.0000           8
iter: 267 18:31:03   -13.711388c -1.55  -3.69    +0.0000          11
iter: 268 18:31:30   -13.711302c -2.80  -4.81c   +0.0000          11
iter: 269 18:31:34   -13.711302c -2.97  -5.49c   +0.0000           1
iter: 270 18:31:55   -13.711201c -1.16  -3.53    +0.0000           8
iter: 271 18:32:17   -13.711261c -2.13  -4.08c   +0.0000           9
iter: 272 18:32:58   -13.711411c -1.43  -4.22c   +0.0000          14
iter: 273 18:33:37   -13.711289c -3.94  -4.46c   +0.0000          13
iter: 274 18:33:40   -13.711288c -4.03  -6.11c   +0.0000           1
iter: 275 18:34:11   -13.711349c -1.66  -2.63    +0.0000           8
iter: 276 18:34:54   -13.711288c -3.71  -3.40    +0.0000          12
iter: 277 18:35:02   -13.711285c -3.80  -5.57c   +0.0000           1
iter: 278 18:35:28   -13.711178c -1.97  -1.97    +0.0000           7
iter: 279 18:35:40   -13.711193c -2.05  -4.81c   +0.0000           3
iter: 280 18:36:06   -13.710534c -0.15  -3.82    +0.0000          10
iter: 281 18:36:41   -13.711555c -1.07  -3.24    +0.0000          13
iter: 282 18:37:07   -13.710324c -0.48  -4.29c   +0.0000          11
iter: 283 18:37:34   -13.711207c -1.31  -4.19c   +0.0000           9
iter: 284 18:38:06   -13.711562c -0.88  -3.47    +0.0000          10
iter: 285 18:38:42   -13.711363c -2.21  -3.56    +0.0000          11
iter: 286 18:39:14   -13.711277c -2.15  -3.82    +0.0000          10
iter: 287 18:39:40   -13.711310c -3.06  -3.87    +0.0000           8
iter: 288 18:39:46   -13.711307c -3.27  -5.71c   +0.0000           1
iter: 289 18:40:19   -13.711353c -1.87  -3.73    +0.0000          10
iter: 290 18:40:54   -13.711305c -3.41  -3.81    +0.0000           9
iter: 291 18:41:08   -13.711302c -3.70  -3.91    +0.0000           6
iter: 292 18:41:10   -13.711299c -3.76  -5.95c   +0.0000           1
iter: 293 18:41:24   -13.711236c -2.26  -3.43    +0.0000           7
iter: 294 18:41:39   -13.711266c -2.47  -3.89    +0.0000           6
iter: 295 18:42:53   -13.711460c -1.24  -3.92    +0.0000          23
iter: 296 18:43:21   -13.711328c -2.17  -3.69    +0.0000           8
iter: 297 18:44:03   -13.711240c -2.00  -4.42c   +0.0000          11
iter: 298 18:44:30   -13.711267c -2.65  -3.93    +0.0000           7
iter: 299 18:44:59   -13.711321c -2.26  -3.55    +0.0000           9
iter: 300 18:45:04   -13.711318c -2.32  -5.48c   +0.0000           1
iter: 301 18:45:36   -13.710882c -0.74  -3.42    +0.0000          12
iter: 302 18:46:08   -13.711246c -1.73  -4.12c   +0.0000           9
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iter: 780 21:05:11   -13.711184c -2.28  -3.40    +0.0000          12
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iter: 782 21:05:35   -13.710649c -0.60  -2.38    +0.0000           9
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iter: 784 21:06:15   -13.711348c -0.89  -3.39    +0.0000           8
iter: 785 21:06:30   -13.711186c -2.64  -3.72    +0.0000           8
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iter: 790 21:07:48   -13.711166c -3.14  -4.37c   +0.0000           9
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iter: 800 21:10:29   -13.711144c -1.49  -3.62    +0.0000           8
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iter: 836 21:19:34   -13.711151c -2.40  -3.93    -0.0000           8
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iter: 871 21:28:56   -13.710741c -0.88  -4.34c   -0.0000          12
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iter: 873 21:29:30   -13.711334c -1.21  -4.19c   -0.0000           9
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iter: 876 21:29:55   -13.711165c -3.96  -5.54c   -0.0000           1
iter: 877 21:29:57   -13.711162c -4.15  -5.69c   -0.0000           1
iter: 878 21:29:59   -13.711159c -4.07  -5.34c   -0.0000           1
iter: 879 21:30:02   -13.711156c -3.97  -5.59c   -0.0000           1
iter: 880 21:30:04   -13.711155c -4.54  -5.98c   -0.0000           1
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iter: 882 21:30:09   -13.711146c -4.31  -5.56c   -0.0000           1
iter: 883 21:30:12   -13.711142c -4.17  -5.47c   -0.0000           1
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iter: 888 21:30:27   -13.711147c -4.48  -5.79c   -0.0000           1
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iter: 891 21:30:35   -13.711148c -4.47  -5.79c   -0.0000           1
iter: 892 21:30:37   -13.711149c -3.77  -5.33c   -0.0000           1
iter: 893 21:30:44   -13.711149c -3.86  -5.32c   -0.0000           1
iter: 894 21:30:47   -13.711149c -4.18  -6.35c   -0.0000           1
iter: 895 21:30:50   -13.711149c -4.30  -5.42c   -0.0000           1
iter: 896 21:31:04   -13.711153c -3.05  -3.57    -0.0000           7
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iter: 898 21:31:30   -13.710483c -0.94  -3.02    -0.0000          12
iter: 899 21:31:45   -13.711142c -2.13  -3.71    -0.0000           9
iter: 900 21:32:02   -13.711393c -0.81  -3.71    -0.0000          10
iter: 901 21:32:20   -13.711205c -2.19  -3.39    -0.0000           9
iter: 902 21:32:39   -13.711131c -2.00  -3.58    -0.0000          11
iter: 903 21:32:52   -13.711152c -2.84  -3.79    -0.0000           7
iter: 904 21:33:07   -13.711177c -2.63  -3.45    -0.0000           8
iter: 905 21:33:24   -13.711162c -3.99  -4.54c   -0.0000           8
iter: 906 21:33:26   -13.711160c -4.06  -6.22c   -0.0000           1
iter: 907 21:33:44   -13.711088c -1.76  -3.62    -0.0000          11
iter: 908 21:34:04   -13.711148c -3.48  -3.91    -0.0000          11
iter: 909 21:34:06   -13.711151c -3.66  -5.64c   -0.0000           1
iter: 910 21:34:28   -13.711336c -1.18  -4.15c   -0.0000          11
iter: 911 21:34:54   -13.711172c -2.71  -4.33c   -0.0000          12
iter: 912 21:35:06   -13.711140c -3.04  -3.14    -0.0000           7
iter: 913 21:35:09   -13.711143c -3.14  -5.58c   -0.0000           1
iter: 914 21:35:32   -13.711441c -0.93  -4.42c   -0.0000          12
iter: 915 21:35:55   -13.711183c -2.54  -4.04c   -0.0000          12
iter: 916 21:36:07   -13.711128c -2.46  -3.16    -0.0000           7
iter: 917 21:36:10   -13.711139c -2.55  -5.17c   -0.0000           1
iter: 918 21:36:29   -13.711471c -0.62  -3.95    -0.0000          11
iter: 919 21:36:51   -13.711261c -1.70  -3.57    -0.0000          11
iter: 920 21:37:20   -13.711019c -1.29  -3.78    -0.0000          13
iter: 921 21:37:35   -13.711135c -2.25  -4.01c   -0.0000           8
iter: 922 21:37:53   -13.711218c -1.87  -3.33    -0.0000          10
iter: 923 21:38:08   -13.711158c -3.94  -3.88    -0.0000           8
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iter: 925 21:38:20   -13.711140c -2.93  -3.80    -0.0000           6
iter: 926 21:38:33   -13.711156c -3.92  -3.85    -0.0000           6
iter: 927 21:38:47   -13.711141c -2.54  -3.07    -0.0000           8
iter: 928 21:38:49   -13.711146c -2.65  -5.57c   -0.0000           1
iter: 929 21:39:14   -13.711479c -0.61  -4.63c   -0.0000          13
iter: 930 21:39:41   -13.711214c -2.00  -4.44c   -0.0000          10
iter: 931 21:40:12   -13.711098c -1.75  -4.84c   -0.0000          10
iter: 932 21:40:29   -13.711145c -3.06  -3.86    -0.0000           8
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iter: 935 21:41:13   -13.711095c -1.49  -4.43c   -0.0000          11
iter: 936 21:41:35   -13.711153c -3.45  -4.43c   -0.0000          11
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iter: 942 21:43:00   -13.711400c -0.75  -4.44c   -0.0000          12
iter: 943 21:43:24   -13.711211c -2.05  -4.34c   -0.0000          12
iter: 944 21:43:45   -13.711086c -1.72  -3.30    -0.0000          11
iter: 945 21:43:58   -13.711139c -2.62  -3.70    -0.0000           7
iter: 946 21:44:19   -13.711206c -2.12  -3.68    -0.0000          11
iter: 947 21:44:38   -13.711163c -3.45  -4.80c   -0.0000           9
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iter: 949 21:45:04   -13.711050c -1.37  -4.00    -0.0000           8
iter: 950 21:45:32   -13.711142c -2.81  -3.75    -0.0000          11
iter: 951 21:45:50   -13.711184c -2.40  -4.54c   -0.0000           8
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iter: 953 21:46:16   -13.710683c -0.71  -4.21c   -0.0000          11
iter: 954 21:46:33   -13.711132c -1.73  -4.16c   -0.0000           9
iter: 955 21:46:49   -13.711329c -1.01  -3.74    -0.0000           8
iter: 956 21:47:08   -13.711186c -2.76  -3.64    -0.0000          10
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iter: 958 21:47:26   -13.711024c -1.24  -3.38    -0.0000           8
iter: 959 21:47:46   -13.711136c -2.20  -3.90    -0.0000          10
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iter: 963 21:48:38   -13.711369c -1.09  -4.49c   -0.0000          10
iter: 964 21:48:58   -13.711180c -2.69  -3.75    -0.0000          11
iter: 965 21:49:13   -13.711142c -2.45  -3.14    -0.0000           9
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iter: 967 21:49:31   -13.711428c -0.57  -4.19c   -0.0000           9
iter: 968 21:49:45   -13.711277c -1.54  -3.98    -0.0000           8
iter: 969 21:50:11   -13.710981c -1.16  -4.24c   -0.0000          13
iter: 970 21:50:28   -13.711133c -1.96  -4.12c   -0.0000           8
iter: 971 21:50:47   -13.711277c -1.49  -3.91    -0.0000           8
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iter: 973 21:51:31   -13.711171c -3.86  -4.67c   -0.0000           8
iter: 974 21:51:33   -13.711169c -4.06  -6.41c   -0.0000           1
iter: 975 21:51:35   -13.711156c -4.00  -5.46c   -0.0000           1
iter: 976 21:51:38   -13.711154c -4.23  -5.75c   -0.0000           1
iter: 977 21:51:41   -13.711152c -4.12  -5.39c   -0.0000           1
iter: 978 21:51:43   -13.711146c -3.84  -5.36c   -0.0000           1
iter: 979 21:51:46   -13.711132c -3.61  -5.07c   -0.0000           1
iter: 980 21:51:48   -13.711126c -3.81  -5.42c   -0.0000           1
iter: 981 21:51:52   -13.711109c -3.34  -5.01c   -0.0000           1
iter: 982 21:51:54   -13.711084c -2.92  -4.91c   -0.0000           1
iter: 983 21:51:57   -13.711087c -2.99  -5.13c   -0.0000           1
iter: 984 21:52:11   -13.711108c -2.32  -3.04    -0.0000           6
iter: 985 21:52:31   -13.706177  -0.09  -3.73    -0.0000           8
iter: 986 21:52:53   -13.711179  -1.72  -2.82    -0.0000          10
iter: 987 21:53:22   -13.710966  -0.92  -4.05c   -0.0000          13
iter: 988 21:53:44   -13.711150c -2.44  -3.36    -0.0000          13
iter: 989 21:53:48   -13.711162c -2.36  -5.32c   -0.0000           1
iter: 990 21:54:08   -13.711184c -1.43  -3.51    -0.0000          11
iter: 991 21:54:34   -13.711161c -2.70  -3.89    -0.0000          12
iter: 992 21:54:36   -13.711140c -2.93  -5.30c   -0.0000           1
iter: 993 21:54:49   -13.711009c -1.80  -2.75    -0.0000           7
iter: 994 21:55:10   -13.711103c -2.51  -3.98    -0.0000           8
iter: 995 21:55:31   -13.711173c -2.10  -4.31c   -0.0000           8
iter: 996 21:56:01   -13.711122c -3.46  -4.55c   -0.0000          11
iter: 997 21:56:04   -13.711118c -3.54  -6.08c   -0.0000           1
iter: 998 21:56:22   -13.711041c -2.26  -3.07    -0.0000           7
iter: 999 21:56:48   -13.711094c -3.16  -4.14c   +0.0000           9
iter:1000 21:56:51   -13.711093c -3.32  -5.58c   +0.0000           1

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


