
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-47
Date:   Sat Aug 26 12:52:31 2023
Arch:   x86_64
Pid:    882015
CWD:    /users/home/aes38/Rydberg/new/ammonia/sicfromreal/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ammonia/Real/fourthext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                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: PBE

Initialize ...

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

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 336.47 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

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: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                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}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}

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: PZ-SIC
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

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

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 288*288*272 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 408.35 MiB
  Calculator: 163.61 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

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 atomic densities
Creating initial wave functions:
  14 bands from LCAO basis set

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

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

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

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 13:19:31    -7.012486  +1.97  -14.87c   -2.0000
iter:   2 13:33:25    -7.880445  +1.63  -15.39c   -2.0000
iter:   3 13:40:29    -8.867935  +1.38  -15.07c   -2.0000
iter:   4 13:48:11    -8.052232  +1.21  -15.48c   -2.0000
iter:   5 13:58:27    -8.643188  +1.23  -15.21c   -2.0000
iter:   6 14:05:15    -8.762410  +1.21  -15.12c   -2.0000
iter:   7 14:22:48    -8.398474  +1.06  -15.43c   -2.0000
iter:   8 14:29:20    -8.651447  +1.22  -15.26c   -2.0000
iter:   9 14:42:34    -9.095856  +1.28  -15.65c   -2.0000
iter:  10 14:49:26    -8.600398  +1.37  -15.43c   -2.0000
iter:  11 15:09:39    -8.970328  +1.36  -15.10c   -2.0000
iter:  12 15:19:23    -8.847022  +1.46  -15.12c   -2.0000
iter:  13 15:27:58    -7.963902  +1.44  -15.35c   -2.0000
iter:  14 15:47:18    -9.124672  +1.46  -15.26c   -2.0000
iter:  15 15:52:22    -7.111800  +1.97  -15.01c   -2.0000
iter:  16 16:20:26    -8.038500  +0.89  -1.72    -2.0000
iter:  17 16:49:13    -8.995813  +1.32  -14.77c   -2.0000
iter:  18 17:39:13    -9.453017  +0.92  -3.26    -2.0000
iter:  19 17:57:40    -9.598753  +0.61  -1.82    -2.0000
iter:  20 18:29:47    -9.621755  +0.40  -1.87    -2.0000
iter:  21 18:48:46    -9.377067  +0.65  -1.80    -2.0000
iter:  22 18:52:03    -9.550790  +0.61  -2.35    -2.0000
iter:  23 18:55:22    -9.207417  +0.65  -14.90c   -2.0000
iter:  24 18:58:57    -9.366101  +0.70  -15.21c   -2.0000
iter:  25 19:02:33    -9.325253  +0.63  -15.36c   -2.0000
iter:  26 19:05:09    -9.417328  +0.92  -15.05c   -2.0000
iter:  27 19:08:37    -9.154407  +1.16  -15.39c   -2.0000
iter:  28 19:10:22    -9.222972  +1.03  -15.45c   -2.0000
iter:  29 19:15:45    -9.211555  +1.31  -15.36c   -2.0000
iter:  30 19:27:57    -9.644273  -0.57  -3.46    -2.0000
iter:  31 19:29:26    -9.689604  -0.03  -2.19    -2.0000
iter:  32 19:48:39    -9.504713  +0.10  -3.67    -2.0000
iter:  33 19:51:04    -9.589413  +0.33  -2.34    -2.0000
iter:  34 19:53:28    -8.970435  +1.58  -14.91c   -2.0000
iter:  35 20:12:15    -9.372602  +0.63  -1.71    -2.0000
iter:  36 20:17:26    -9.327736  +1.19  -1.86    -2.0000
iter:  37 20:19:48    -9.052225  +1.76  -14.72c   -2.0000
iter:  38 20:37:26    -9.393611  +1.06  -1.80    -2.0000
iter:  39 20:46:55    -9.391057  +0.96  -3.07    -2.0000
iter:  40 21:01:14    -9.413770  +0.29  -1.89    -2.0000
iter:  41 21:06:24    -9.386254  +1.17  -3.68    -2.0000
iter:  42 21:10:58    -9.405816  +0.94  -4.98c   -2.0000
iter:  43 21:16:37    -9.338147  +0.69  -1.68    -2.0000
iter:  44 21:17:59    -9.491491  +0.79  -14.63c   -2.0000
iter:  45 21:19:35    -9.300303  +1.33  -15.38c   -2.0000
iter:  46 21:21:13    -9.343811  +1.65  -15.34c   -2.0000
iter:  47 21:22:48    -9.223058  +1.28  -14.99c   -2.0000
iter:  48 21:33:58    -9.687604  +0.07  -2.69    -2.0000
iter:  49 21:36:57    -9.479947  +1.41  -2.56    -2.0000
iter:  50 21:43:08    -9.046070  +2.11  -15.08c   -2.0000
iter:  51 21:44:42    -8.681303  +2.37  -15.45c   -2.0000
iter:  52 21:45:44    -8.128459  +2.69  -15.26c   -2.0000
iter:  53 21:46:49    -4.998183  +3.16  -15.21c   -2.0000
iter:  54 21:48:27     3.843402  +3.69  -15.21c   -2.0000
iter:  55 21:49:29    40.108541  +4.25  -15.20c   -2.0000
iter:  56 21:50:27    98.993987  +4.59  -15.22c   -2.0000
iter:  57 21:51:29   223.022919  +4.89  -15.30c   -2.0000
iter:  58 21:52:27   254.224154  +4.91  -15.34c   -2.0000
iter:  59 21:54:03   463.897304  +5.15  -15.49c   -2.0000
iter:  60 21:55:07    81.352834  +4.45  -15.14c   -2.0000
iter:  61 21:56:20     3.813610  +3.55  -14.76c   -2.0000
iter:  62 21:57:19   381.249769  +5.03  -15.40c   -2.0000
iter:  63 21:58:56   280.698434  +4.89  -15.52c   -2.0000
iter:  64 22:01:07    52.719658  +4.23  -15.47c   -2.0000
iter:  65 22:02:40    29.466994  +4.03  -15.41c   -2.0000
iter:  66 22:04:15    -0.443068  +3.30  -15.62c   -2.0000
iter:  67 22:05:16     0.468688  +3.41  -15.43c   -2.0000
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iter: 829 22:45:07   131.549460  +4.32  -15.39c   -2.0000
iter: 830 22:47:11    90.399972  +4.17  -15.14c   -2.0000
iter: 831 22:50:44   111.090228  +4.26  -14.77c   -2.0000
iter: 832 22:51:52    64.960937  +4.07  -15.12c   -2.0000
iter: 833 22:53:15    95.152227  +4.22  -14.78c   -2.0000
iter: 834 22:55:22    31.019049  +3.79  -15.17c   -2.0000
iter: 835 22:57:27    40.818038  +3.90  -15.41c   -2.0000
iter: 836 22:59:00     6.637902  +3.31  -14.59c   -2.0000
iter: 837 23:05:31     8.668119  +3.11  -1.62    -2.0000
iter: 838 23:07:08    20.351698  +3.67  -14.93c   -2.0000
iter: 839 23:12:29   338.542854  +4.75  -15.38c   -2.0000
iter: 840 23:14:17   305.567236  +4.72  -15.38c   -2.0000
iter: 841 23:15:35    89.489193  +4.15  -14.87c   -2.0000
iter: 842 23:17:22   383.269412  +4.77  -15.38c   -2.0000
iter: 843 23:18:41   153.003588  +4.37  -14.95c   -2.0000
iter: 844 23:19:46   655.063635  +4.91  -15.37c   -2.0000
iter: 845 23:21:06    21.077134  +3.62  -14.90c   -2.0000
iter: 846 23:22:08  1102.195545  +5.13  -14.71c   -2.0000
iter: 847 23:23:09   312.229030  +4.65  -15.43c   -2.0000
iter: 848 23:24:19   360.968273  +4.69  -14.95c   -2.0000
iter: 849 23:25:55    28.083283  +3.70  -15.38c   -2.0000
iter: 850 23:27:08   213.833168  +4.51  -14.96c   -2.0000
iter: 851 23:28:50    63.158016  +4.03  -15.20c   -2.0000
iter: 852 23:30:15   520.416287  +4.83  -14.60c   -2.0000
iter: 853 23:31:31   292.656802  +4.61  -15.31c   -2.0000
iter: 854 23:32:46   388.058684  +4.72  -15.41c   -2.0000
iter: 855 23:34:13   610.510075  +4.88  -15.54c   -2.0000
iter: 856 23:36:02   671.252954  +4.92  -15.65c   -2.0000
iter: 857 23:37:56     9.641337  +3.20  -15.47c   -2.0000
iter: 858 23:39:01   650.716968  +4.91  -15.42c   -2.0000
iter: 859 23:40:06    22.609118  +3.64  -15.38c   -2.0000
iter: 860 23:41:13    43.794675  +3.87  -15.30c   -2.0000
iter: 861 23:42:21    10.166554  +3.41  -15.28c   -2.0000
iter: 862 23:47:47   231.531522  +4.51  -15.32c   -2.0000
iter: 863 23:49:33   357.983520  +4.69  -15.44c   -2.0000
iter: 864 23:51:31   642.859201  +4.90  -14.98c   -2.0000
iter: 865 23:52:44    17.312179  +3.52  -14.70c   -2.0000
iter: 866 23:54:19   378.219389  +4.70  -15.30c   -2.0000
iter: 867 23:56:05   404.917851  +4.71  -15.01c   -2.0000
iter: 868 23:57:17    48.242445  +3.88  -14.73c   -2.0000
iter: 869 23:58:53     0.642723  +3.24  -15.68c   -2.0000
iter: 870 00:04:08   782.974559  +4.96  -15.31c   -2.0000
iter: 871 00:06:32   151.665408  +4.33  -15.38c   -2.0000
iter: 872 00:07:43    54.493489  +3.96  -15.39c   -2.0000
iter: 873 00:08:43    26.151493  +3.77  -15.61c   -2.0000
iter: 874 00:14:42   172.703940  +4.43  -15.40c   -2.0000
iter: 875 00:15:45    35.490925  +3.89  -15.41c   -2.0000
iter: 876 00:20:02   861.822269  +5.09  -15.49c   -2.0000
iter: 877 00:21:03   205.620843  +4.53  -15.49c   -2.0000
iter: 878 00:22:05  1223.237006  +5.18  -15.21c   -2.0000
iter: 879 00:25:14   184.886825  +4.47  -15.46c   -2.0000
iter: 880 00:27:48    64.575993  +4.06  -15.01c   -2.0000
iter: 881 00:28:45    37.953680  +3.88  -15.11c   -2.0000
iter: 882 00:29:40    50.665788  +3.99  -15.41c   -2.0000
iter: 883 00:32:37     8.385930  +3.51  -1.88    -2.0000
iter: 884 00:33:53   824.711236  +5.03  -14.65c   -2.0000
iter: 885 00:34:56   124.038985  +4.30  -15.43c   -2.0000
iter: 886 00:35:56   137.031474  +4.36  -15.45c   -2.0000
iter: 887 00:38:19   978.292829  +5.12  -15.28c   -2.0000
iter: 888 00:41:09   800.359348  +5.05  -15.01c   -2.0000
iter: 889 00:42:59   441.780165  +4.81  -14.57c   -2.0000
iter: 890 00:47:15   196.493479  +4.48  -14.72c   -2.0000
iter: 891 00:48:58    44.286791  +3.88  -14.52c   -2.0000
iter: 892 00:50:55    95.771379  +4.21  -14.57c   -2.0000
iter: 893 00:52:07    65.845929  +4.07  -15.28c   -2.0000
iter: 894 00:53:17   127.662836  +4.34  -15.25c   -2.0000
iter: 895 00:55:06    37.326801  +3.85  -15.44c   -2.0000
iter: 896 00:56:13    -0.766153  +3.07  -15.45c   -2.0000
iter: 897 01:00:04     1.561714  +3.18  -15.39c   -2.0000
iter: 898 01:01:47     1.442538  +3.20  -15.32c   -2.0000
iter: 899 01:03:22    71.702761  +4.11  -15.38c   -2.0000
iter: 900 01:05:32    -2.885613  +3.07  -15.24c   -2.0000
iter: 901 01:06:42    81.570546  +4.18  -15.12c   -2.0000
iter: 902 01:09:02   176.978466  +4.47  -15.33c   -2.0000
iter: 903 01:10:27    23.714215  +3.72  -14.71c   -2.0000
iter: 904 01:15:07    16.162961  +3.50  -15.37c   -2.0000
iter: 905 01:16:50   376.625736  +4.75  -15.25c   -2.0000
iter: 906 01:17:54   414.137375  +4.79  -15.32c   -2.0000
iter: 907 01:19:02   565.889763  +4.96  -15.11c   -2.0000
iter: 908 01:21:17    33.422362  +3.85  -15.53c   -2.0000
iter: 909 01:22:25    30.457273  +3.84  -15.35c   -2.0000
iter: 910 01:23:23    31.371604  +3.88  -15.42c   -2.0000
iter: 911 01:24:25     1.844514  +3.26  -15.31c   -2.0000
iter: 912 01:25:25     1.776041  +3.30  -15.34c   -2.0000
iter: 913 01:26:28    16.042640  +3.68  -15.68c   -2.0000
iter: 914 01:30:01    -9.984315  +1.87  -2.17    -2.0000
iter: 915 01:31:20    87.482712  +4.23  -14.90c   -2.0000
iter: 916 01:32:21    31.286288  +3.84  -15.23c   -2.0000
iter: 917 01:33:21   106.172141  +4.32  -15.44c   -2.0000
iter: 918 01:34:54    63.732068  +4.10  -15.64c   -2.0000
iter: 919 01:36:10    21.159467  +3.70  -14.73c   -2.0000
iter: 920 01:37:42   429.231844  +4.81  -15.41c   -2.0000
iter: 921 01:39:16   223.931357  +4.57  -15.08c   -2.0000
iter: 922 01:40:15     3.884218  +3.36  -15.01c   -2.0000
iter: 923 01:41:46    16.999496  +3.66  -15.24c   -2.0000
iter: 924 01:42:48    85.943905  +4.22  -15.47c   -2.0000
iter: 925 01:43:43    13.931845  +3.59  -15.39c   -2.0000
iter: 926 01:44:37    34.868025  +3.89  -15.14c   -2.0000
iter: 927 01:45:38    24.430273  +3.78  -15.38c   -2.0000
iter: 928 01:46:36   335.302321  +4.73  -15.52c   -2.0000
iter: 929 01:47:38   123.368590  +4.33  -15.64c   -2.0000
iter: 930 01:48:40   219.204837  +4.58  -15.33c   -2.0000
iter: 931 01:49:40    52.912897  +4.02  -15.22c   -2.0000
iter: 932 01:50:41    67.952959  +4.13  -15.48c   -2.0000
iter: 933 01:52:46   364.122141  +4.78  -15.26c   -2.0000
iter: 934 01:53:49    60.687182  +4.07  -15.45c   -2.0000
iter: 935 01:54:52   137.273742  +4.39  -15.43c   -2.0000
iter: 936 01:56:26    35.753286  +3.90  -15.35c   -2.0000
iter: 937 01:57:26    15.935042  +3.59  -15.11c   -2.0000
iter: 938 01:58:31    72.702047  +4.15  -15.52c   -2.0000
iter: 939 02:00:33    52.769099  +4.03  -15.56c   -2.0000
iter: 940 02:02:39   343.480241  +4.75  -15.31c   -2.0000
iter: 941 02:03:41    54.476213  +4.03  -15.36c   -2.0000
iter: 942 02:04:36   104.710178  +4.28  -15.24c   -2.0000
iter: 943 02:07:53   119.663207  +4.32  -15.49c   -2.0000
iter: 944 02:09:10    24.716229  +3.72  -15.02c   -2.0000
iter: 945 02:10:15   748.468306  +5.04  -15.15c   -2.0000
iter: 946 02:11:19   237.738359  +4.61  -15.24c   -2.0000
iter: 947 02:12:21   868.333994  +5.08  -15.10c   -2.0000
iter: 948 02:13:34   465.560888  +4.82  -14.65c   -2.0000
iter: 949 02:14:43   785.384441  +4.99  -15.40c   -2.0000
iter: 950 02:21:22    17.511173  +3.38  -1.57    -2.0000
iter: 951 02:22:44   107.664162  +4.19  -15.08c   -2.0000
iter: 952 02:23:45   298.501960  +4.62  -15.49c   -2.0000
iter: 953 02:25:36  1951.398207  +5.25  -15.17c   -2.0000
iter: 954 02:27:01   352.210680  +4.70  -14.57c   -2.0000
iter: 955 02:28:21   258.961701  +4.59  -15.32c   -2.0000
iter: 956 02:30:08   636.797303  +4.95  -15.28c   -2.0000
iter: 957 02:31:16  1111.887805  +5.17  -14.77c   -2.0000
iter: 958 02:33:26   188.069045  +4.47  -15.43c   -2.0000
iter: 959 02:36:26    64.320000  +4.06  -14.86c   -2.0000
iter: 960 02:37:44    64.608185  +4.06  -14.77c   -2.0000
iter: 961 02:39:33    20.318236  +3.67  -15.01c   -2.0000
iter: 962 02:41:05     8.241106  +3.37  -14.80c   -2.0000
iter: 963 02:42:40    22.451983  +3.66  -15.24c   -2.0000
iter: 964 02:43:45    21.524730  +3.57  -15.40c   -2.0000
iter: 965 02:45:18     0.282597  +3.07  -15.39c   -2.0000
iter: 966 02:46:31     5.710631  +3.14  -14.70c   -2.0000
iter: 967 02:48:04    64.906864  +3.98  -15.52c   -2.0000
iter: 968 02:50:15    68.319788  +4.02  -15.40c   -2.0000
iter: 969 02:51:34    46.909749  +3.96  -14.82c   -2.0000
iter: 970 02:52:37   144.849509  +4.31  -15.62c   -2.0000
iter: 971 02:53:51    41.134034  +3.81  -15.31c   -2.0000
iter: 972 02:55:18     9.037156  +3.41  -14.53c   -2.0000
iter: 973 02:56:37    10.981324  +3.41  -14.87c   -2.0000
iter: 974 02:57:54    25.067426  +3.67  -15.40c   -2.0000
iter: 975 02:59:21     5.431711  +3.19  -14.67c   -2.0000
iter: 976 03:00:42    22.219425  +3.60  -15.48c   -2.0000
iter: 977 03:02:05    11.590330  +3.33  -15.02c   -2.0000
iter: 978 03:03:17   188.861126  +4.39  -15.25c   -2.0000
iter: 979 03:04:38    59.170719  +3.96  -14.69c   -2.0000
iter: 980 03:06:01    18.113355  +3.51  -14.79c   -2.0000
iter: 981 03:07:31    54.995835  +3.94  -15.49c   -2.0000
iter: 982 03:08:52    21.054503  +3.61  -14.88c   -2.0000
iter: 983 03:10:31   174.426205  +4.37  -15.08c   -2.0000
iter: 984 03:11:35    26.835308  +3.72  -14.98c   -2.0000
iter: 985 03:12:41   121.624720  +4.22  -15.35c   -2.0000
iter: 986 03:14:15  1483.953481  +5.16  -15.53c   -2.0000
iter: 987 03:16:33   418.961280  +4.74  -14.97c   -2.0000
iter: 988 03:18:39   681.101084  +4.91  -14.81c   -2.0000
iter: 989 03:20:18    18.083483  +3.55  -15.42c   -2.0000
iter: 990 03:22:29   569.593571  +4.85  -14.98c   -2.0000
iter: 991 03:23:52    24.597387  +3.62  -15.03c   -2.0000
iter: 992 03:25:26   332.264786  +4.64  -15.23c   -2.0000
iter: 993 03:27:07   135.279147  +4.32  -15.18c   -2.0000
iter: 994 03:28:14   577.481279  +4.85  -15.65c   -2.0000
iter: 995 03:29:18    62.508190  +3.97  -15.11c   -2.0000
iter: 996 03:31:33   747.936185  +4.92  -14.82c   -2.0000
iter: 997 03:33:57   213.087564  +4.44  -14.83c   -2.0000
iter: 998 03:35:07   647.208331  +4.84  -15.16c   -2.0000
iter: 999 03:36:14    10.116048  +3.32  -15.26c   -2.0000
iter:1000 03:37:29   120.162167  +4.21  -14.75c   -2.0000

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


