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

User:   aes38@compute-16
Date:   Thu Sep 28 11:54:58 2023
Arch:   x86_64
Pid:    1066703
CWD:    /users/home/aes38/Rydberg/new/ethylene/sicfromreal/seventhext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (7a0e975e9f)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ethylene/Real/firstext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  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: PBE

Initialize ...

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

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

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 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: 132*144*148 grid
  Fine grid: 264*288*296 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*296 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 191.16 MiB
  Calculator: 41.57 MiB
    Density: 15.11 MiB
      Arrays: 15.00 MiB
      Localized functions: 0.10 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.16 MiB
      Arrays: 11.15 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 15.30 MiB
      Arrays psit_nG: 13.23 MiB
      Eigensolver: 2.07 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

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

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': '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: PM,
                max_step_inner_loop: 0.25,
                maxiter_inner_loop: 200,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: True,
                printinnerloop: True,
                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:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

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

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

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

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: PZ-SIC
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 132*144*148 grid
  Fine grid: 264*288*296 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*296 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 240.41 MiB
  Calculator: 56.86 MiB
    Density: 15.11 MiB
      Arrays: 15.00 MiB
      Localized functions: 0.10 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.16 MiB
      Arrays: 11.15 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 30.60 MiB
      Arrays psit_nG: 26.46 MiB
      Eigensolver: 4.13 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

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

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  16 bands from LCAO basis set

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
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       /      |                                                |  
      /       |                                                |  
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  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
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 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
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 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 12:02:21     5.864092  +2.79  -14.82c   -0.0000          22
iter:   2 12:04:18    -2.491293  +2.53  -15.18c   +0.0000          19
iter:   3 12:09:14    15.555306  +2.91  -15.18c   -0.0000          24
iter:   4 12:20:51     9.222667  +2.80  -15.05c   -0.0000          54
iter:   5 12:22:25    -3.904650  +2.55  -14.87c   -0.0000          22
iter:   6 12:28:19     1.107538  +2.73  -15.17c   -0.0000          20
iter:   7 12:39:16    -1.309907  +2.62  -15.29c   +0.0000          51
iter:   8 12:40:59   -11.396363  +2.36  -15.12c   -0.0000          26
iter:   9 12:48:43    -6.151180  +2.60  -15.11c   -0.0000          24
iter:  10 12:56:12    -8.008480  +2.56  -15.42c   -0.0000          18
iter:  11 13:10:36   -15.674014  +1.59  -4.92c   -0.0070          60
iter:  12 13:18:12    -6.185550  +2.38  -1.80    +0.0197         139
iter:  13 13:23:53   -11.874948  +2.27  -15.00c   +0.0000          24
iter:  14 13:31:31   -17.753965  +2.05  -15.28c   -0.0000          22
iter:  15 13:41:04    -7.217784  +2.43  -15.19c   +0.0000          27
iter:  16 13:47:25   -17.481707  +2.08  -15.24c   +0.0000          33
iter:  17 13:59:23   -16.754391  +2.27  -15.60c   -0.0000          19
iter:  18 14:18:03   -16.153226  +2.21  -1.69    +0.0050         137
iter:  19 14:20:13   -18.170197  +1.92  -14.96c   +0.0000          19
iter:  20 14:41:37   -18.507905  +2.15  -1.78    +0.0015         185
iter:  21 14:47:54   -11.895205  +2.16  -14.92c   -0.0000          22
iter:  22 14:52:44   -12.075358  +2.29  -15.16c   -0.0000          22
iter:  23 14:58:11   -20.619422  +1.70  -15.37c   +0.0000          23
iter:  24 15:05:48   -15.448727  +2.16  -15.54c   +0.0000          22
iter:  25 15:08:14   -20.201338  +1.66  -14.86c   -0.0000          32
iter:  26 15:20:27   -20.532867  +1.64  -15.45c   +0.0000          26
iter:  27 15:29:31   -18.279484  +1.93  -15.37c   -0.0000          30
iter:  28 15:37:46   -18.502292  +1.49  -14.99c   -0.0000          23
iter:  29 15:42:22   -19.852214  +1.51  -15.17c   +0.0000          30
iter:  30 15:47:21   -20.498324  +1.50  -15.35c   -0.0000          26
iter:  31 15:53:21   -14.930854  +2.00  -15.48c   -0.0000          23
iter:  32 16:11:54   -23.484023  +1.77  -2.16    -0.0013         134
iter:  33 16:14:52   -21.420380  +1.35  -14.72c   -0.0000          23
iter:  34 16:23:31   -19.762348  +1.54  -15.35c   -0.0000          20
iter:  35 16:28:35   -21.012421  +1.48  -15.19c   -0.0000          28
iter:  36 16:41:28   -24.601505  +1.84  -2.17    +0.0010          38
iter:  37 16:52:44   -18.540646  +1.57  -14.88c   -0.0000          26
iter:  38 16:55:10   -18.911770  +1.70  -15.33c   -0.0000          32
iter:  39 17:02:28   -16.769215  +1.82  -15.29c   +0.0000          28
iter:  40 17:07:16   -19.308311  +1.77  -15.39c   +0.0000          21
iter:  41 17:15:22   -19.526086  +1.85  -15.36c   -0.0000          20
iter:  42 17:22:21   -16.124032  +2.03  -15.06c   +0.0000          20
iter:  43 17:23:49   -22.897381  +1.67  -15.30c   -0.0000          21
iter:  44 17:34:41   -25.484372  +1.68  -2.02    +0.0005         140
iter:  45 17:37:34   -19.336643  +1.93  -15.05c   +0.0000          23
iter:  46 17:41:55   -19.934752  +1.68  -15.12c   +0.0000          24
iter:  47 17:49:24   -21.862139  +1.64  -15.18c   -0.0000          18
iter:  48 17:51:25   -20.694812  +1.38  -15.38c   +0.0000          36
iter:  49 18:02:30   -16.305975  +1.72  -15.31c   -0.0000          25
iter:  50 18:09:50   -18.421861  +1.73  -15.12c   +0.0000          29
iter:  51 18:13:58   -16.269469  +2.22  -15.17c   +0.0000          18
iter:  52 18:18:45   -19.488433  +1.59  -15.31c   +0.0000          35
iter:  53 18:24:44   -18.495255  +1.83  -15.18c   -0.0000          23
iter:  54 18:29:03   -19.010542  +1.78  -14.97c   +0.0000          23
iter:  55 18:35:48   -18.642618  +1.63  -15.29c   -0.0000          43
iter:  56 18:40:08   -20.872968  +1.60  -15.44c   +0.0000          23
iter:  57 18:48:13   -18.735896  +1.89  -14.99c   -0.0000          20
iter:  58 18:52:51   -17.022905  +2.32  -15.20c   -0.0000          16
iter:  59 18:57:02   -13.239206  +2.42  -15.05c   +0.0000          19
iter:  60 19:02:39   -22.665273  +1.74  -15.46c   +0.0000          28
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iter: 776 09:19:13   -29.644010c -3.25  -6.33c   +0.0001          10
iter: 777 09:20:21   -29.643691c -2.70  -4.88c   +0.0001          20
iter: 778 09:21:21   -29.643756c -3.12  -7.16c   +0.0001          18
iter: 779 09:21:56   -29.643754c -3.31  -6.88c   +0.0001          10
iter: 780 09:22:37   -29.643635c -3.60  -6.59c   +0.0001          12
iter: 781 09:23:18   -29.643471c -3.42  -6.65c   +0.0001          12
iter: 782 09:24:29   -29.643140c -3.07  -6.16c   +0.0001          21
iter: 783 09:25:27   -29.642988c -3.17  -7.94c   +0.0001          17
iter: 784 09:26:28   -29.642642c -3.24  -7.04c   +0.0001          18
iter: 785 09:27:35   -29.642165c -3.09  -7.17c   +0.0001          20
iter: 786 09:28:16   -29.641993c -3.17  -6.82c   +0.0001          12
iter: 787 09:28:58   -29.641768c -3.11  -6.43c   +0.0001          12
iter: 788 09:29:38   -29.641446c -3.06  -6.35c   +0.0001          12
iter: 789 09:30:29   -29.640603c -2.89  -7.39c   +0.0002          15
iter: 790 09:31:10   -29.640256c -2.98  -6.61c   +0.0002          12
iter: 791 09:31:51   -29.639708c -2.89  -7.19c   +0.0002          12
iter: 792 09:33:02   -29.638729c -2.66  -5.64c   +0.0002          21
iter: 793 09:34:10   -29.635699c -2.28  -5.95c   +0.0003          20
iter: 794 09:34:51   -29.634789c -2.39  -6.35c   +0.0003          12
iter: 795 09:36:05   -29.633008c -2.47  -6.44c   +0.0004          22
iter: 796 09:37:12   -29.629915c -2.39  -6.69c   +0.0005          20
iter: 797 09:38:20   -29.616922  -1.84  -6.45c   +0.0008          20
iter: 798 09:39:31   -29.600555  -1.52  -5.63c   +0.0012          21
iter: 799 09:40:47   -29.521940  -0.92  -5.03c   +0.0033          23
iter: 800 09:48:54    20.469934  +2.96  -1.73    +0.0118         148
iter: 801 10:05:47   -27.801493  +1.45  -5.73c   +0.0050          79
iter: 802 10:08:42   -28.684817  +1.05  -6.11c   +0.0047          54
iter: 803 10:10:53   -28.942687  +0.74  -5.36c   +0.0063          41
iter: 804 10:12:39   -29.082913  +0.29  -6.34c   +0.0073          33
iter: 805 10:14:34   -29.187180  +0.36  -5.70c   +0.0079          36
iter: 806 10:26:05   -19.260971  +2.67  -2.66    +0.0092         208
iter: 807 10:29:23   -28.815519  +1.10  -5.03c   +0.0094          64
iter: 808 10:31:18   -28.853898  +1.01  -6.15c   +0.0108          36
iter: 809 10:43:02   -25.744072  +1.83  -2.47    +0.0039         214
iter: 810 10:46:13   -28.793188  +0.88  -5.94c   +0.0147          61
iter: 811 10:48:07   -28.989795  +0.41  -5.58c   +0.0147          36
iter: 812 10:49:33   -29.052009  +0.03  -5.81c   +0.0146          26
iter: 813 10:50:59   -29.084308  -0.34  -6.12c   +0.0147          26
iter: 814 10:52:38   -29.092388  -0.58  -5.49c   +0.0152          31
iter: 815 10:54:17   -29.084278  -0.47  -5.21c   +0.0156          31
iter: 816 10:55:26   -29.088627  -0.88  -6.42c   +0.0158          21
iter: 817 10:56:39   -29.086804c -1.20  -7.09c   +0.0160          23
iter: 818 10:58:02   -29.079386  -1.30  -5.88c   +0.0163          26
iter: 819 10:59:27   -29.045203  -0.97  -5.80c   +0.0174          27
iter: 820 11:00:44   -29.039714  -1.26  -5.94c   +0.0177          24
iter: 821 11:01:55   -29.032733  -1.45  -5.61c   +0.0180          21
iter: 822 11:03:12   -29.006974  -1.36  -6.45c   +0.0188          24
iter: 823 11:04:37   -28.955430  -1.08  -5.28c   +0.0204          27
iter: 824 11:05:49   -28.915519  -1.14  -6.10c   +0.0217          22
iter: 825 11:07:29   -28.864752  -1.20  -6.28c   +0.0233          30
iter: 826 11:08:58   -28.793652  -1.15  -5.98c   +0.0256          27
iter: 827 11:10:19   -28.601895  -0.89  -6.29c   +0.0315          25
iter: 828 11:11:43   -28.305597  -0.66  -6.05c   +0.0406          27
iter: 829 11:13:10   -27.774385  -0.45  -6.43c   +0.0569          28
iter: 830 11:24:57   -20.710433  +2.35  -2.05    +0.0627         215
iter: 831 11:36:46   -24.109770  +1.66  -2.49    +0.0260         216
iter: 832 11:49:04   -22.912817  +2.21  -2.16    +0.0125         229
iter: 833 12:12:39   -17.548368  +2.86  -2.13    +0.0016         215
iter: 834 12:24:23   -22.660227  +2.45  -2.34    -0.0008         214
iter: 835 12:48:01   -15.655252  +2.94  -2.11    +0.0019         217
iter: 836 12:51:08   -26.978921  +1.74  -6.08c   +0.0024          61
iter: 837 12:53:37   -27.609138  +1.53  -6.09c   +0.0032          46
iter: 838 12:55:46   -28.681626  +0.86  -5.42c   +0.0035          40
iter: 839 12:57:33   -28.922072  +0.52  -5.52c   +0.0042          34
iter: 840 12:59:42   -29.155595  +0.38  -5.90c   +0.0051          42
iter: 841 13:01:47   -29.244476  +0.69  -4.71c   +0.0058          41
iter: 842 13:13:18   -20.730371  +1.96  -2.31    +0.0054         208
iter: 843 13:37:35   -23.127218  +2.53  -2.18    -0.0001         221
iter: 844 13:49:24   -20.397576  +2.73  -2.46    +0.0006         216
iter: 845 14:04:20   -27.690819  +1.78  -5.43c   -0.0006          60
iter: 846 14:15:53   -14.372239  +2.90  -2.14    +0.0009         208
iter: 847 14:21:16   -29.288754  +0.97  -6.14c   +0.0001          38
iter: 848 14:23:19   -29.593176  +0.53  -5.74c   +0.0002          40
iter: 849 14:25:06   -29.568125  +1.16  -5.04c   +0.0002          34
iter: 850 14:36:37    -2.887949  +3.19  -2.24    +0.0040         208
iter: 851 14:48:35   -22.165239  +2.43  -2.13    +0.0044         220
iter: 852 15:12:24   -22.599023  +2.44  -2.36    -0.0015         216
iter: 853 15:24:17   -22.891433  +2.52  -2.42    -0.0012         218
iter: 854 15:48:00   -23.145553  +2.10  -2.13    -0.0002         221
iter: 855 15:51:13   -28.046489  +1.40  -5.54c   -0.0007          63
iter: 856 15:53:34   -28.466671  +1.14  -5.42c   -0.0003          44
iter: 857 15:55:45   -28.990552  +0.65  -5.50c   -0.0000          42
iter: 858 16:07:17   -17.584114  +2.72  -2.09    +0.0012         210
iter: 859 16:30:58    -8.679566  +2.44  -1.95    +0.0013         216
iter: 860 16:43:39   -20.324694  +2.52  -2.02    -0.0036         239
iter: 861 16:59:09   -27.297238  +1.77  -6.12c   +0.0001          73
iter: 862 17:01:45   -28.350989  +1.23  -6.42c   -0.0003          49
iter: 863 17:13:18   -22.086341  +2.33  -2.25    +0.0011         210
iter: 864 17:25:13    -9.253675  +3.06  -2.08    +0.0016         219
iter: 865 17:36:57   -21.255961  +2.43  -2.35    -0.0117         215
iter: 866 18:00:36   -17.618347  +2.64  -2.15    +0.0010         220
iter: 867 18:12:29   -16.741644  +2.71  -2.10    -0.0025         219
iter: 868 18:18:42   -28.762120  +1.41  -5.85c   -0.0001          51
iter: 869 18:30:19   -15.175704  +2.36  -2.06    +0.0096         211
iter: 870 18:54:25   -23.808091  +2.28  -2.25    -0.0002         216
iter: 871 19:06:12   -20.130651  +2.24  -2.01    -0.0007         216
iter: 872 19:21:40   -28.697051  +1.30  -6.16c   -0.0016          62
iter: 873 19:26:21    36.574994  +3.25  -1.85    -0.0012          85
iter: 874 19:42:15   -28.774299  +1.08  -6.19c   -0.0003          75
iter: 875 19:44:19   -29.158144  +0.58  -5.06c   -0.0004          39
iter: 876 19:47:07   -29.331819  +0.18  -5.30c   -0.0006          52
iter: 877 19:48:54   -29.431278  +0.03  -6.12c   -0.0006          34
iter: 878 19:50:53   -29.525259  +0.14  -6.21c   -0.0004          38
iter: 879 19:52:49   -29.553820  +0.18  -4.67c   -0.0001          38
iter: 880 19:54:15   -29.585819  -0.51  -4.96c   -0.0001          26
iter: 881 19:55:35   -29.594798  -0.75  -5.90c   -0.0001          25
iter: 882 19:57:09   -29.605412  -0.77  -5.71c   -0.0000          30
iter: 883 19:58:49   -29.612873  -0.51  -5.74c   +0.0000          32
iter: 884 20:00:15   -29.619357  -0.94  -6.64c   +0.0000          27
iter: 885 20:11:40   -17.848319  +2.41  -2.21    +0.0013         206
iter: 886 20:15:06   -29.341892  +0.76  -4.62c   +0.0011          67
iter: 887 20:16:59   -29.355350  +0.72  -6.01c   +0.0011          36
iter: 888 20:28:40    -8.249482  +2.79  -2.15    +0.0000         213
iter: 889 20:32:05   -29.265726  +0.92  -5.70c   +0.0013          67
iter: 890 20:34:19   -29.298821  +0.83  -6.32c   +0.0013          42
iter: 891 20:36:39   -29.516897  +0.34  -6.41c   +0.0003          44
iter: 892 20:38:35   -29.568783  -0.13  -5.28c   +0.0003          35
iter: 893 20:49:56   -22.798975  +2.17  -2.12    +0.0004         203
iter: 894 20:56:56    99.115457  +3.85  -14.56c   -0.0000          37
iter: 895 20:59:52    44.573216  +3.44  -14.78c   -0.0000          24
iter: 896 21:02:36   629.046026  +4.78  -14.63c   -0.0000          24
iter: 897 21:04:52   226.467121  +4.36  -14.61c   +0.0000          17
iter: 898 21:06:31    74.041634  +3.95  -14.98c   +0.0000          26
iter: 899 21:07:46    19.301726  +3.45  -15.34c   +0.0000          15
iter: 900 21:09:37   147.124460  +4.25  -14.79c   -0.0000          20
iter: 901 21:11:18     1.186247  +2.72  -14.99c   +0.0000          17
iter: 902 21:13:18    25.874998  +3.61  -14.90c   -0.0000          20
iter: 903 21:15:18    87.302532  +4.09  -14.60c   -0.0000          21
iter: 904 21:17:47   105.299002  +4.18  -14.94c   -0.0000          17
iter: 905 21:19:20   -14.330850  +2.65  -14.64c   -0.0000          13
iter: 906 21:20:41    18.161510  +3.65  -14.84c   +0.0000          11
iter: 907 21:22:25    37.798584  +3.85  -15.08c   -0.0000          13
iter: 908 21:24:00   304.477125  +4.57  -14.79c   -0.0000          17
iter: 909 21:25:30    24.371160  +3.73  -14.91c   -0.0000          14
iter: 910 21:26:38    16.088675  +3.67  -14.87c   +0.0000          12
iter: 911 21:27:50    30.716944  +3.79  -15.43c   +0.0000          14
iter: 912 21:32:52   181.808549  +4.39  -14.73c   -0.0000          20
iter: 913 21:35:30   185.416444  +4.42  -14.66c   -0.0000          17
iter: 914 21:37:05    29.737256  +3.65  -15.37c   +0.0000          24
iter: 915 21:39:18   142.187061  +4.35  -14.77c   -0.0000          21
iter: 916 21:41:00    55.012022  +3.97  -15.09c   -0.0000          27
iter: 917 21:44:04     9.761125  +3.55  -14.56c   -0.0000          16
iter: 918 22:07:36   -23.650230  +2.29  -2.06    -0.0005         218
iter: 919 22:19:22   -23.911157  +1.97  -2.17    -0.0021         215
iter: 920 22:43:00   -22.607501  +2.40  -2.41    +0.0010         219
iter: 921 22:54:47   -17.768292  +2.81  -2.06    +0.0009         216
iter: 922 23:18:27   -24.522735  +2.22  -2.18    +0.0002         216
iter: 923 23:30:15   -22.299112  +2.36  -2.42    +0.0001         216
iter: 924 23:54:00   -23.182494  +2.34  -2.21    -0.0019         216
iter: 925 00:05:45   -26.253334  +1.84  -2.84    -0.0018         216
iter: 926 00:19:14   -10.718722  +2.29  -1.76    -0.0007          36
iter: 927 00:43:06   -24.843152  +2.10  -2.11    -0.0010         222
iter: 928 00:44:13     0.449967  +3.40  -1.73    -0.0016          24
iter: 929 00:46:10     1.009753  +3.57  -14.97c   -0.0000          15
iter: 930 01:09:03   -22.550215  +2.45  -2.11    -0.0036         214
iter: 931 01:20:42   -21.533856  +2.35  -1.98    -0.0028         214
iter: 932 01:44:21   -22.255673  +2.60  -2.18    -0.0002         217
iter: 933 01:56:12   -24.641211  +2.17  -2.00    -0.0006         218
iter: 934 01:58:07   745.822730  +5.00  -14.88c   +0.0000          18
iter: 935 02:00:12    64.817863  +4.07  -15.25c   +0.0000          23
iter: 936 02:01:58    29.798579  +3.82  -15.36c   -0.0000          14
iter: 937 02:03:39    34.426870  +3.94  -14.95c   +0.0000          15
iter: 938 02:04:49   257.260440  +4.58  -15.33c   +0.0000          13
iter: 939 02:06:26   239.806268  +4.56  -14.90c   -0.0000          16
iter: 940 02:08:13   130.767088  +4.31  -14.68c   +0.0000          20
iter: 941 02:09:50    78.099346  +4.13  -14.42c   -0.0000          14
iter: 942 02:11:23    17.844854  +3.71  -14.83c   +0.0000          12
iter: 943 02:12:48    39.987334  +3.89  -14.86c   +0.0000          12
iter: 944 02:14:16    23.771115  +3.75  -14.78c   -0.0000          14
iter: 945 02:15:46   284.861265  +4.62  -14.83c   +0.0000          13
iter: 946 02:17:34    49.164193  +3.99  -14.86c   +0.0000          21
iter: 947 02:19:18   169.427505  +4.40  -15.19c   +0.0000          28
iter: 948 02:21:03    93.451721  +4.20  -14.68c   -0.0000          15
iter: 949 02:22:29    19.991881  +3.72  -15.00c   +0.0000          12
iter: 950 02:24:01   121.579890  +4.28  -14.54c   -0.0000          16
iter: 951 02:25:17   237.338431  +4.54  -15.22c   -0.0000          16
iter: 952 02:26:54    34.783534  +3.84  -14.94c   -0.0000          16
iter: 953 02:28:24    70.521254  +4.07  -14.74c   +0.0000          14
iter: 954 02:30:10    21.114602  +3.72  -15.02c   +0.0000          18
iter: 955 02:43:10    15.379868  +3.61  -1.98    -0.0020          32
iter: 956 02:44:47    65.186494  +4.05  -14.77c   -0.0000          13
iter: 957 02:46:10   396.201351  +4.70  -15.48c   -0.0000          19
iter: 958 02:47:49    88.113597  +4.14  -14.41c   -0.0000          13
iter: 959 02:49:15    76.700694  +4.08  -15.33c   -0.0000          20
iter: 960 02:50:59    72.471668  +4.06  -14.70c   -0.0000          14
iter: 961 02:52:56     5.201044  +3.47  -14.64c   +0.0000          20
iter: 962 02:54:33    99.323729  +4.20  -14.91c   +0.0000          14
iter: 963 02:56:09   256.914326  +4.58  -14.83c   +0.0000          13
iter: 964 02:57:30   167.240984  +4.40  -14.98c   +0.0000          18
iter: 965 02:58:45   280.923026  +4.59  -15.25c   +0.0000          15
iter: 966 03:00:21   204.340424  +4.45  -15.03c   +0.0000          15
iter: 967 03:02:03    19.271551  +3.66  -14.62c   +0.0000          16
iter: 968 03:03:46    91.030884  +4.18  -14.55c   +0.0000          18
iter: 969 03:05:30   105.568252  +4.24  -14.68c   -0.0000          14
iter: 970 03:07:29    11.716325  +3.57  -15.17c   -0.0000          20
iter: 971 03:09:29    10.161800  +3.60  -14.84c   +0.0000          20
iter: 972 03:17:04   179.666094  +4.43  -14.66c   -0.0000          25
iter: 973 03:19:06   170.654751  +4.44  -15.06c   +0.0000          36
iter: 974 03:21:07   113.418221  +4.31  -14.88c   +0.0000          17
iter: 975 03:22:40   417.876675  +4.79  -15.25c   -0.0000          23
iter: 976 03:24:42    77.880179  +4.11  -14.82c   -0.0000          19
iter: 977 03:26:43   363.530811  +4.70  -14.56c   -0.0000          18
iter: 978 03:28:16   263.887856  +4.56  -15.19c   +0.0000          23
iter: 979 03:30:24   131.425638  +4.28  -14.83c   +0.0000          20
iter: 980 03:32:17    12.183513  +3.59  -14.63c   -0.0000          17
iter: 981 03:34:17   312.442036  +4.61  -14.75c   -0.0000          21
iter: 982 03:35:56   186.913266  +4.40  -14.92c   +0.0000          16
iter: 983 03:37:49   329.532859  +4.63  -14.64c   -0.0000          19
iter: 984 03:39:30   120.095170  +4.26  -14.70c   -0.0000          18
iter: 985 03:41:16    20.372283  +3.69  -14.97c   +0.0000          18
iter: 986 03:42:55    49.901548  +3.98  -14.88c   -0.0000          14
iter: 987 03:44:48    11.035060  +3.61  -14.87c   -0.0000          22
iter: 988 03:46:05    21.276051  +3.70  -15.28c   -0.0000          16
iter: 989 03:53:16   127.277698  +4.31  -14.73c   +0.0000          16
iter: 990 03:55:41   145.849767  +4.32  -14.59c   -0.0000          32
iter: 991 03:57:49    35.022944  +3.80  -14.74c   -0.0000          23
iter: 992 04:00:00   110.737747  +4.28  -14.67c   -0.0000          21
iter: 993 04:02:04   263.641953  +4.61  -14.89c   +0.0000          18
iter: 994 04:04:35    82.500012  +4.16  -14.42c   +0.0000          36
iter: 995 04:07:11   428.957736  +4.82  -14.88c   -0.0000          22
iter: 996 04:09:02    45.831190  +3.92  -14.84c   +0.0000          18
iter: 997 04:11:10   182.188488  +4.45  -14.63c   -0.0000          20
iter: 998 04:13:01    51.246082  +3.94  -14.98c   +0.0000          19
iter: 999 04:14:54    27.578428  +3.70  -14.74c   +0.0000          17
iter:1000 04:16:55   175.739942  +4.43  -14.61c   +0.0000          19

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


