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

User:   aes38@compute-17
Date:   Thu Sep 28 11:54:57 2023
Arch:   x86_64
Pid:    1086609
CWD:    /users/home/aes38/Rydberg/new/ethylene/sicfromreal/sixthext
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: 189.44 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: 238.35 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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 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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 12:01:06     2.826222  +2.77  -15.05c   -0.0000          27
iter:   2 12:02:32    -7.825256  +2.50  -15.36c   +0.0000          21
iter:   3 12:12:55    23.115138  +3.00  -14.56c   -0.0000          23
iter:   4 12:27:11    -1.793919  +2.39  -1.90    +0.1065          79
iter:   5 12:33:27    10.273404  +2.78  -14.84c   -0.0000          28
iter:   6 12:41:56     6.069968  +2.80  -15.58c   -0.0000          48
iter:   7 12:47:18     1.360743  +2.69  -15.18c   -0.0000          38
iter:   8 12:49:20    -4.139427  +2.52  -15.42c   +0.0000          22
iter:   9 12:53:27    -5.502372  +2.54  -15.45c   -0.0000          19
iter:  10 12:58:38   -13.982116  +2.20  -15.13c   -0.0000          18
iter:  11 13:06:52   -12.646219  +2.31  -15.12c   -0.0000          26
iter:  12 13:14:13   -10.952569  +2.33  -15.17c   -0.0000          32
iter:  13 13:21:27   -10.873552  +2.33  -14.77c   +0.0000          27
iter:  14 13:25:48   -17.820357  +2.07  -15.29c   -0.0000          25
iter:  15 13:27:19   -16.121306  +2.09  -15.35c   +0.0000          23
iter:  16 13:28:44   -17.310332  +1.99  -15.26c   -0.0000          20
iter:  17 13:32:46   -17.985159  +2.11  -15.12c   -0.0000          17
iter:  18 13:40:22   -15.775313  +2.03  -15.18c   -0.0000          24
iter:  19 13:50:02   -15.663026  +2.09  -15.19c   +0.0000          21
iter:  20 13:52:07   -17.581109  +1.99  -15.31c   +0.0000          38
iter:  21 14:04:27   -13.561937  +2.08  -15.55c   +0.0000          48
iter:  22 14:06:45   -19.760273  +2.10  -14.98c   -0.0000          21
iter:  23 14:10:17   -17.285318  +2.18  -15.22c   -0.0000          18
iter:  24 14:11:53   -18.926523  +1.94  -15.29c   +0.0000          25
iter:  25 14:14:30   -20.621721  +1.94  -15.38c   +0.0000          23
iter:  26 14:21:53   -13.803237  +2.47  -15.43c   -0.0000          18
iter:  27 14:23:20   -22.249183  +2.07  -14.79c   -0.0000          20
iter:  28 14:24:30   -19.543202  +1.89  -15.48c   -0.0000          13
iter:  29 14:26:12   -20.918683  +1.80  -15.07c   +0.0000          13
iter:  30 14:28:29   -20.995455  +1.78  -15.21c   +0.0000          14
iter:  31 14:30:58   -20.573607  +1.87  -15.27c   -0.0000          19
iter:  32 14:32:44   -19.694095  +2.00  -15.28c   +0.0000          15
iter:  33 14:39:59   -20.732049  +1.92  -15.18c   -0.0000          29
iter:  34 14:41:19   -19.346016  +1.82  -15.09c   +0.0000          18
iter:  35 14:43:41   -19.997456  +1.93  -15.05c   -0.0000          16
iter:  36 14:44:59   -19.381015  +2.03  -15.38c   +0.0000          17
iter:  37 14:46:35   -18.420273  +2.20  -14.21c   -0.0000          16
iter:  38 14:51:02   -19.468179  +1.98  -15.56c   -0.0000          13
iter:  39 14:52:12   -17.929952  +2.24  -15.19c   -0.0000          13
iter:  40 14:54:57   -18.927504  +2.14  -15.45c   -0.0000          12
iter:  41 14:56:04   -16.244469  +2.39  -15.01c   -0.0000          12
iter:  42 14:57:15   -18.594162  +2.16  -15.28c   +0.0000          14
iter:  43 15:04:08   -11.657172  +2.65  -15.46c   +0.0000          18
iter:  44 15:05:49   -14.600598  +2.55  -14.81c   -0.0000          13
iter:  45 15:06:54   -18.541090  +2.23  -15.31c   -0.0000          11
iter:  46 15:09:10   -15.406539  +2.47  -14.60c   +0.0000          17
iter:  47 15:10:17   -12.808607  +2.58  -15.22c   -0.0000          12
iter:  48 15:11:21   -16.652720  +2.34  -15.21c   +0.0000          11
iter:  49 15:12:35   -12.111086  +2.60  -15.46c   +0.0000          15
iter:  50 15:13:46   -17.835322  +2.32  -15.29c   +0.0000          14
iter:  51 15:14:51   -13.775190  +2.57  -15.39c   -0.0000          11
iter:  52 15:16:12   -18.057676  +2.31  -15.10c   +0.0000          18
iter:  53 15:17:21   -13.945587  +2.58  -15.46c   +0.0000          13
iter:  54 15:20:11   -13.610873  +2.58  -15.32c   -0.0000          14
iter:  55 15:21:15   -19.076929  +2.20  -15.19c   -0.0000          11
iter:  56 15:23:17   -18.591049  +2.24  -15.19c   +0.0000          13
iter:  57 15:24:22   -18.246425  +2.45  -15.71c   +0.0000          11
iter:  58 15:26:02   -19.055341  +2.38  -15.27c   +0.0000          12
iter:  59 15:29:01   -16.896393  +2.56  -15.18c   -0.0000          33
iter:  60 15:30:46   -11.856722  +2.79  -15.38c   -0.0000          14
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iter: 778 10:21:22   262.817137  +4.45  -15.25c   +0.0000          24
iter: 779 10:23:14   445.331420  +4.65  -14.95c   -0.0000          21
iter: 780 10:24:59    64.425820  +3.69  -14.61c   +0.0000          17
iter: 781 10:26:58    97.655952  +4.00  -14.85c   +0.0000          14
iter: 782 10:28:03    19.014698  +3.53  -15.04c   -0.0000          11
iter: 783 10:29:14   813.767978  +4.88  -15.30c   +0.0000          14
iter: 784 10:31:47    61.664655  +3.88  -14.67c   +0.0000          11
iter: 785 10:33:27  1294.073051  +5.01  -14.89c   -0.0000          15
iter: 786 10:35:06  1174.460421  +4.94  -14.64c   +0.0000          15
iter: 787 10:36:43    22.101082  +3.54  -14.94c   -0.0000          16
iter: 788 10:38:19  1110.658850  +4.88  -14.28c   +0.0000          14
iter: 789 10:40:01    63.343267  +3.79  -15.26c   -0.0000          13
iter: 790 10:41:29    61.091731  +3.73  -15.10c   -0.0000          21
iter: 791 10:43:06    37.241915  +3.56  -14.79c   -0.0000          12
iter: 792 10:44:44    35.933416  +3.62  -15.47c   +0.0000          11
iter: 793 10:45:49   145.853065  +4.16  -15.24c   -0.0000          11
iter: 794 10:48:06    15.791077  +3.40  -14.78c   +0.0000          20
iter: 795 10:49:12   102.235802  +4.01  -15.46c   +0.0000          11
iter: 796 10:50:21   463.851607  +4.55  -15.18c   +0.0000          13
iter: 797 10:52:17    44.135307  +3.69  -14.73c   -0.0000          11
iter: 798 10:53:24    65.959484  +3.87  -14.93c   +0.0000          12
iter: 799 10:54:33   143.778560  +3.93  -15.35c   +0.0000          13
iter: 800 10:56:13   125.863189  +4.08  -15.16c   +0.0000          12
iter: 801 10:57:22   156.824609  +4.21  -15.09c   +0.0000          13
iter: 802 10:58:29     1.665115  +3.09  -15.31c   -0.0000          12
iter: 803 10:59:56    40.754674  +3.42  -14.80c   +0.0000          12
iter: 804 11:01:28    88.607303  +3.99  -14.89c   +0.0000          14
iter: 805 11:02:30    34.310605  +3.52  -15.14c   -0.0000          10
iter: 806 11:04:08    33.516059  +3.69  -15.15c   +0.0000          11
iter: 807 11:05:20   584.878557  +4.71  -15.21c   -0.0000          14
iter: 808 11:07:35    31.770580  +3.63  -14.75c   -0.0000          18
iter: 809 11:08:45    86.556691  +4.02  -15.35c   +0.0000          13
iter: 810 11:09:56    14.916242  +3.54  -15.46c   +0.0000          14
iter: 811 11:11:21    47.758411  +3.76  -14.75c   +0.0000          12
iter: 812 11:12:48    41.845660  +3.68  -15.36c   -0.0000          21
iter: 813 11:14:24    40.685523  +3.74  -14.75c   +0.0000          14
iter: 814 11:16:15     4.802115  +3.30  -15.10c   +0.0000          32
iter: 815 11:17:41    31.080222  +3.68  -15.05c   -0.0000          20
iter: 816 11:18:52    13.431206  +3.44  -15.27c   +0.0000          14
iter: 817 11:20:44    58.378129  +3.82  -14.69c   -0.0000          17
iter: 818 11:22:38    13.394016  +3.51  -14.70c   -0.0000          11
iter: 819 11:23:49    60.714818  +3.90  -15.11c   -0.0000          14
iter: 820 11:25:12   525.684860  +4.68  -14.68c   +0.0000          10
iter: 821 11:26:39   156.674764  +4.02  -15.03c   +0.0000          21
iter: 822 11:27:57    14.200943  +3.54  -14.72c   -0.0000           8
iter: 823 11:29:02    62.828524  +3.88  -15.03c   -0.0000          11
iter: 824 11:30:05   124.445337  +4.16  -15.11c   -0.0000          10
iter: 825 11:31:12    16.361892  +3.39  -15.34c   +0.0000          12
iter: 826 11:32:32   193.625807  +4.26  -14.79c   -0.0000          11
iter: 827 11:34:19   268.354366  +4.40  -15.34c   +0.0000          15
iter: 828 11:36:10    22.358428  +3.41  -14.73c   +0.0000          19
iter: 829 11:37:48    76.221107  +3.83  -14.87c   -0.0000          18
iter: 830 11:41:26   121.061404  +4.10  -14.83c   +0.0000          38
iter: 831 11:43:37   205.138463  +4.31  -14.83c   +0.0000          18
iter: 832 11:45:42    34.066878  +3.61  -15.23c   -0.0000          23
iter: 833 11:48:39   919.130550  +4.88  -14.70c   +0.0000          28
iter: 834 11:50:30   115.410313  +3.97  -14.79c   +0.0000          19
iter: 835 11:52:26   132.128693  +4.16  -14.82c   +0.0000          17
iter: 836 11:54:36   293.386827  +4.43  -14.74c   +0.0000          23
iter: 837 11:56:03   257.481614  +4.38  -15.40c   +0.0000          21
iter: 838 11:58:13   414.507232  +4.54  -14.57c   -0.0000          26
iter: 839 12:00:07    78.582973  +3.93  -14.60c   -0.0000          20
iter: 840 12:01:55    36.486914  +3.66  -14.80c   +0.0000          18
iter: 841 12:03:45   650.922058  +4.82  -14.59c   -0.0000          19
iter: 842 12:04:56    77.655668  +3.93  -15.49c   +0.0000          14
iter: 843 12:06:19    78.168893  +3.90  -15.23c   +0.0000          19
iter: 844 12:08:11   252.875039  +4.43  -15.56c   -0.0000          32
iter: 845 12:09:31   961.155151  +4.95  -15.39c   +0.0000          18
iter: 846 12:11:25   662.659117  +4.87  -14.94c   +0.0000          21
iter: 847 12:12:41   287.479947  +4.53  -15.33c   +0.0000          16
iter: 848 12:14:26   462.626605  +4.67  -14.89c   +0.0000          14
iter: 849 12:16:09   870.634176  +4.85  -14.88c   +0.0000          18
iter: 850 12:17:18   407.078463  +4.56  -15.14c   +0.0000          13
iter: 851 12:18:54   273.124202  +4.40  -14.71c   +0.0000          14
iter: 852 12:20:52   502.619397  +4.61  -15.40c   +0.0000          20
iter: 853 12:22:44  1176.102598  +4.89  -14.70c   +0.0000          19
iter: 854 12:25:19   273.778296  +4.36  -14.77c   +0.0000          24
iter: 855 12:27:42   230.567921  +4.30  -14.77c   +0.0000          29
iter: 856 12:29:38   180.880612  +4.24  -14.63c   +0.0000          13
iter: 857 12:31:14   308.067573  +4.45  -14.84c   -0.0000          16
iter: 858 12:32:45   487.774155  +4.62  -14.93c   -0.0000          14
iter: 859 12:34:26   146.271129  +4.19  -14.61c   -0.0000          16
iter: 860 12:36:39   215.649535  +4.34  -14.81c   -0.0000          29
iter: 861 12:38:35    80.485166  +3.93  -14.79c   +0.0000          25
iter: 862 12:40:40   338.843880  +4.49  -14.96c   +0.0000          21
iter: 863 12:42:27   497.666445  +4.64  -14.61c   +0.0000          20
iter: 864 12:44:25   279.788688  +4.41  -14.36c   +0.0000          16
iter: 865 12:46:28    33.295770  +3.57  -14.87c   +0.0000          21
iter: 866 12:48:44   152.028508  +4.17  -14.85c   +0.0000          19
iter: 867 12:50:33    54.932016  +3.77  -14.76c   -0.0000          17
iter: 868 12:52:19    27.313786  +3.55  -14.95c   +0.0000          20
iter: 869 12:54:50    17.052589  +3.33  -14.87c   +0.0000          24
iter: 870 12:56:39    28.223418  +3.60  -14.97c   -0.0000          17
iter: 871 12:58:49     1.058766  +3.12  -14.75c   -0.0000          28
iter: 872 12:59:58    50.827336  +3.79  -15.12c   -0.0000          13
iter: 873 13:01:23   223.491344  +4.26  -14.51c   -0.0000          15
iter: 874 13:03:25    27.716717  +3.57  -14.73c   +0.0000          24
iter: 875 13:05:34    40.012094  +3.72  -14.77c   +0.0000          24
iter: 876 13:07:23   627.611468  +4.70  -14.86c   -0.0000          16
iter: 877 13:09:15    94.682300  +4.02  -14.99c   +0.0000          16
iter: 878 13:10:51     8.427783  +3.33  -14.57c   -0.0000          13
iter: 879 13:12:24    41.436023  +3.67  -14.49c   -0.0000          12
iter: 880 13:14:11   452.494860  +4.58  -15.26c   +0.0000          15
iter: 881 13:15:53    99.827453  +4.05  -15.27c   +0.0000          13
iter: 882 13:18:08  1617.332736  +5.03  -15.49c   -0.0000          28
iter: 883 13:20:13   232.810443  +4.36  -14.47c   -0.0000          22
iter: 884 13:21:31   199.435990  +4.27  -15.37c   +0.0000          17
iter: 885 13:24:49   140.372998  +4.18  -14.52c   -0.0000          25
iter: 886 13:26:37   377.824323  +4.55  -14.82c   +0.0000          18
iter: 887 13:28:17   326.993108  +4.48  -14.71c   +0.0000          16
iter: 888 13:30:26   340.046872  +4.51  -14.97c   -0.0000          15
iter: 889 13:32:02    -3.574209  +2.94  -14.68c   +0.0000          11
iter: 890 13:33:18  1006.254395  +4.89  -15.32c   -0.0000          16
iter: 891 13:34:30   674.348773  +4.79  -15.52c   -0.0000          14
iter: 892 13:35:59   599.491941  +4.74  -14.85c   +0.0000          13
iter: 893 13:37:06   187.874641  +4.30  -15.30c   +0.0000          12
iter: 894 13:39:07    18.278434  +3.47  -15.52c   +0.0000          21
iter: 895 13:40:52    28.689227  +3.62  -14.84c   +0.0000          17
iter: 896 13:43:06   451.855966  +4.64  -14.78c   +0.0000          17
iter: 897 13:45:03    22.602617  +3.42  -14.84c   +0.0000          21
iter: 898 13:46:55    87.919772  +3.98  -14.82c   +0.0000          16
iter: 899 13:48:38    36.785400  +3.70  -14.68c   +0.0000          12
iter: 900 13:50:43   224.954067  +4.36  -15.52c   +0.0000          23
iter: 901 13:53:19   376.364522  +4.56  -15.09c   -0.0000          18
iter: 902 13:56:15    11.774223  +3.44  -14.61c   +0.0000          17
iter: 903 13:57:35     5.072275  +3.33  -15.25c   -0.0000          18
iter: 904 13:58:56    16.769292  +3.56  -15.35c   -0.0000          18
iter: 905 14:00:10    19.697200  +3.58  -15.33c   -0.0000          15
iter: 906 14:01:42   275.491238  +4.45  -15.42c   +0.0000          23
iter: 907 14:03:59   304.977395  +4.48  -14.80c   -0.0000          28
iter: 908 14:06:32   279.731610  +4.45  -14.51c   -0.0000          22
iter: 909 14:08:30    12.122611  +3.46  -15.33c   -0.0000          35
iter: 910 14:12:04    37.184727  +3.71  -14.87c   +0.0000          51
iter: 911 14:14:25    56.170287  +3.84  -15.32c   -0.0000          45
iter: 912 14:16:50   116.311595  +4.12  -14.91c   -0.0000          17
iter: 913 14:18:01    83.590353  +4.00  -15.05c   +0.0000          14
iter: 914 14:20:25    93.986408  +4.05  -14.78c   -0.0000          32
iter: 915 14:22:19   992.195886  +4.93  -14.93c   +0.0000          22
iter: 916 14:24:09    37.648016  +3.71  -14.70c   +0.0000          18
iter: 917 14:25:52     4.586512  +3.19  -15.05c   -0.0000          12
iter: 918 14:27:01   155.273941  +4.25  -15.40c   -0.0000          13
iter: 919 14:28:32   133.538580  +4.14  -15.40c   -0.0000          23
iter: 920 14:30:18    48.640097  +3.83  -14.53c   +0.0000          14
iter: 921 14:32:16   102.081706  +4.07  -15.48c   -0.0000          20
iter: 922 14:33:57     6.040394  +3.39  -14.52c   -0.0000          13
iter: 923 14:35:20   851.765478  +4.88  -15.34c   +0.0000          19
iter: 924 14:36:58    27.570804  +3.52  -14.76c   -0.0000          16
iter: 925 14:38:43   346.681472  +4.51  -14.55c   -0.0000          18
iter: 926 14:40:28   475.676051  +4.64  -14.55c   +0.0000          18
iter: 927 14:42:20   331.493879  +4.54  -14.52c   +0.0000          14
iter: 928 14:43:41   215.444171  +4.33  -15.59c   +0.0000          18
iter: 929 14:46:07    32.640825  +3.72  -15.49c   -0.0000          18
iter: 930 14:48:03   941.846407  +4.90  -15.11c   +0.0000          19
iter: 931 14:49:28    29.115836  +3.67  -15.43c   -0.0000          20
iter: 932 14:51:42    35.658327  +3.75  -14.85c   -0.0000          14
iter: 933 14:53:31    11.314519  +3.52  -14.95c   +0.0000          16
iter: 934 14:55:12    25.058745  +3.67  -15.04c   +0.0000          14
iter: 935 14:56:28    19.293191  +3.66  -15.46c   -0.0000          16
iter: 936 14:58:22    82.790833  +4.03  -14.48c   -0.0000          24
iter: 937 14:59:30   119.283255  +4.12  -15.06c   -0.0000          12
iter: 938 15:00:32   273.567136  +4.38  -15.25c   -0.0000          10
iter: 939 15:02:17    75.874220  +3.93  -15.19c   -0.0000          14
iter: 940 15:03:22    19.747966  +3.61  -15.37c   +0.0000          11
iter: 941 15:04:29   141.429211  +4.20  -15.17c   -0.0000          12
iter: 942 15:05:39    77.688314  +4.00  -15.21c   -0.0000          13
iter: 943 15:06:45   332.596009  +4.55  -15.35c   -0.0000          12
iter: 944 15:07:57   154.081145  +4.18  -15.24c   -0.0000          14
iter: 945 15:09:29   411.890383  +4.61  -14.73c   -0.0000          13
iter: 946 15:11:09   207.386398  +4.32  -15.39c   -0.0000          12
iter: 947 15:12:18   387.930979  +4.58  -15.14c   -0.0000          13
iter: 948 15:13:32   240.643709  +4.42  -15.13c   +0.0000          15
iter: 949 15:15:11   393.661725  +4.59  -14.92c   +0.0000          14
iter: 950 15:16:28    83.010270  +3.97  -15.23c   +0.0000          16
iter: 951 15:21:18    88.489136  +4.04  -14.76c   -0.0000          17
iter: 952 15:23:36     5.669509  +3.31  -15.40c   -0.0000          14
iter: 953 15:25:10    17.766055  +3.59  -14.63c   +0.0000          14
iter: 954 15:26:19    35.187126  +3.78  -15.39c   +0.0000          13
iter: 955 15:30:35    92.454430  +4.06  -14.94c   -0.0000          13
iter: 956 15:31:44    86.654130  +4.06  -15.39c   +0.0000          13
iter: 957 15:33:23    20.866716  +3.67  -14.77c   -0.0000          14
iter: 958 15:35:56     5.026547  +3.49  -14.41c   +0.0000          11
iter: 959 15:37:26    17.257130  +3.63  -15.02c   -0.0000          11
iter: 960 15:38:35    10.107092  +3.54  -15.20c   -0.0000          13
iter: 961 15:40:16    13.032915  +3.64  -15.01c   +0.0000          12
iter: 962 15:41:26    -5.176991  +3.35  -15.36c   -0.0000          13
iter: 963 15:42:31    11.058153  +3.59  -15.23c   +0.0000          11
iter: 964 15:43:52    -0.030497  +3.41  -15.35c   +0.0000          18
iter: 965 15:45:15    15.578681  +3.64  -14.90c   +0.0000          19
iter: 966 15:47:16    35.708478  +3.78  -14.79c   -0.0000          20
iter: 967 15:48:59    79.624773  +4.02  -14.79c   -0.0000          17
iter: 968 15:51:12    24.583128  +3.71  -14.88c   +0.0000          26
iter: 969 15:52:57    13.241911  +3.64  -14.86c   -0.0000          15
iter: 970 15:54:43    10.219900  +3.56  -14.68c   -0.0000          18
iter: 971 15:56:19    45.951842  +3.82  -15.26c   -0.0000          25
iter: 972 15:58:06   103.931387  +4.14  -14.79c   -0.0000          15
iter: 973 16:02:45    87.379645  +4.01  -15.15c   -0.0000          17
iter: 974 16:12:39    92.633068  +4.07  -14.78c   +0.0000          38
iter: 975 16:30:49     2.506277  +3.15  -1.92    +0.0103         123
iter: 976 16:33:14     1.463393  +3.39  -14.90c   +0.0000          19
iter: 977 16:37:53    28.922222  +3.75  -14.61c   -0.0000          21
iter: 978 16:45:11   451.378347  +4.69  -14.79c   -0.0000          17
iter: 979 16:46:52    14.231318  +3.60  -15.31c   +0.0000          12
iter: 980 16:57:01    17.130376  +3.50  -15.49c   +0.0000          18
iter: 981 16:59:17    56.949892  +3.90  -15.00c   -0.0000          12
iter: 982 17:01:31     7.488384  +3.43  -14.96c   +0.0000          18
iter: 983 17:03:11    12.206152  +3.61  -14.99c   +0.0000          17
iter: 984 17:04:21    14.659703  +3.65  -15.45c   +0.0000          13
iter: 985 17:09:29   110.226599  +4.12  -14.83c   +0.0000          20
iter: 986 17:22:48   -15.657042  +2.35  -1.98    -0.0024          35
iter: 987 17:26:07   189.106289  +4.35  -14.57c   -0.0000          13
iter: 988 17:27:50    99.838966  +4.12  -14.97c   -0.0000          10
iter: 989 17:32:25    50.485100  +3.82  -15.11c   +0.0000          17
iter: 990 17:35:16    59.484101  +3.95  -15.27c   -0.0000          14
iter: 991 17:36:21    22.376374  +3.67  -15.34c   -0.0000          11
iter: 992 17:44:12    38.031562  +3.77  -15.44c   +0.0000          16
iter: 993 17:48:44   176.218051  +4.32  -14.97c   -0.0000          15
iter: 994 17:53:23    31.954525  +3.67  -15.69c   -0.0000          19
iter: 995 17:58:24    17.885563  +3.55  -15.00c   +0.0000          14
iter: 996 18:03:35   127.080546  +4.20  -15.56c   +0.0000          18
iter: 997 18:26:52   -17.634972  +2.69  -2.10    +0.0002         231
iter: 998 18:31:13     5.471984  +3.40  -1.97    -0.0003          83
iter: 999 18:36:23    39.551125  +3.84  -14.83c   +0.0000          18
iter:1000 18:40:44    73.019813  +4.02  -14.62c   +0.0000          14

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


