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

User:   aes38@compute-33
Date:   Fri Oct 20 18:35:40 2023
Arch:   x86_64
Pid:    203367
CWD:    /users/home/aes38/Rydberg/new/ethylene/TPSS/seventhext/smallstep
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 0.00031622776601683794,
                energy: 0.0005}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: TPSS

Initialize ...

species:
  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: 0.000316228 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 TPSS Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.14 MiB
  Calculator: 31.93 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.26 MiB
      Arrays: 8.33 MiB
      XC: 0.92 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 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': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.1},
                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}

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.)

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
 

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

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 244.65 MiB
  Calculator: 31.93 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.26 MiB
      Arrays: 8.33 MiB
      XC: 0.92 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 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 wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
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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

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 18:35:48   -27.001338  -2.51  -5.33c   -0.0000           1
iter:   2 18:35:50   -27.001339  -3.21  -6.20c   +0.0000           1
iter:   3 18:35:52   -27.001339c -3.52  -5.78c   -0.0000           1
iter:   4 18:35:54   -27.001336c -3.18  -5.39c   +0.0000           1
iter:   5 18:36:00   -27.001263c -1.46  -3.07    -0.0000           4
iter:   6 18:36:02   -27.001291c -1.39  -4.90c   -0.0000           1
iter:   7 18:36:12   -27.001173c -1.40  -3.33    -0.0000           7
iter:   8 18:36:22   -27.001171c -1.66  -2.76    -0.0000           7
iter:   9 18:36:24   -27.001267c -2.07  -4.69c   -0.0000           1
iter:  10 18:36:35   -27.001353c -1.81  -3.34    -0.0000           8
iter:  11 18:36:37   -27.001367c -1.73  -4.46c   -0.0000           1
iter:  12 18:36:50   -26.545659  +1.70  -4.96c   -0.0000           9
iter:  13 18:37:02   -27.000061  -0.84  -2.66    -0.0000           9
iter:  14 18:37:15   -26.998883  -0.56  -4.10c   -0.0000           9
iter:  15 18:37:24   -27.001668c -1.27  -4.60c   -0.0000           6
iter:  16 18:37:37   -27.001631c -1.03  -3.83    -0.0000           8
iter:  17 18:37:47   -27.001872c -1.64  -3.08    -0.0000           7
iter:  18 18:37:49   -27.001853c -1.52  -5.02c   -0.0000           1
iter:  19 18:37:52   -27.001772c -1.73  -4.38c   -0.0000           2
iter:  20 18:37:54   -27.001756c -1.69  -5.08c   -0.0000           1
iter:  21 18:37:57   -27.001603c -1.51  -4.22c   -0.0000           2
iter:  22 18:37:59   -27.001691c -2.09  -5.15c   -0.0000           1
iter:  23 18:38:00   -27.001688c +0.01  -5.38c   -0.0000           1
iter:  24 18:38:02   -27.001714c -1.07  -5.10c   -0.0000           1
iter:  25 18:38:08   -26.999769c -0.71  -3.96    -0.0000           4
iter:  26 18:38:16   -27.001447c -1.33  -4.78c   -0.0000           5
iter:  27 18:38:25   -26.992727  +0.02  -3.90    +0.0000           5
iter:  28 18:38:33   -27.001506  -1.17  -3.96    +0.0000           5
iter:  29 18:38:36   -27.001035  -0.92  -4.12c   +0.0000           2
iter:  30 18:38:38   -27.001851c -1.98  -4.42c   +0.0000           1
iter:  31 18:38:40   -27.001868c -2.45  -5.12c   +0.0000           1
iter:  32 18:38:41   -27.001852c -2.67  -5.23c   +0.0000           1
iter:  33 18:38:43   -27.001796c -2.65  -4.91c   +0.0000           1
iter:  34 18:38:45   -27.001748c -2.72  -5.05c   +0.0000           1
iter:  35 18:38:47   -27.001731c -3.15  -5.39c   +0.0000           1
iter:  36 18:38:57   -27.001671c -2.61  -3.69    +0.0000           7
iter:  37 18:38:59   -27.001707c -2.73  -5.22c   +0.0000           1
iter:  38 18:39:11   -27.001734c -1.80  -2.72    +0.0000           8
iter:  39 18:39:21   -27.001752c -2.99  -3.58    +0.0000           7
iter:  40 18:39:23   -27.001684c -2.67  -4.77c   +0.0000           1
iter:  41 18:39:35   -27.001572c -1.79  -3.18    +0.0000           7
iter:  42 18:39:46   -27.001686c -3.15  -3.03    +0.0000           7
iter:  43 18:39:48   -27.001702c -3.29  -5.19c   +0.0000           1
iter:  44 18:39:59   -27.001624c -1.53  -2.58    +0.0000           7
iter:  45 18:40:10   -27.001700c -2.90  -3.22    +0.0000           7
iter:  46 18:40:20   -27.001655c -2.16  -3.94    +0.0000           7
iter:  47 18:40:21   -27.001701c -2.80  -4.72c   +0.0000           1
iter:  48 18:40:35   -27.001612c -1.49  -3.30    +0.0000           9
iter:  49 18:40:46   -27.001720c -2.43  -3.21    +0.0000           7
iter:  50 18:40:58   -27.001507c -1.40  -4.26c   +0.0000           8
iter:  51 18:41:09   -27.001710c -3.08  -3.17    +0.0000           8
iter:  52 18:41:11   -27.001693c -3.33  -5.06c   +0.0000           1
iter:  53 18:41:23   -27.001144c -1.14  -2.70    +0.0000           8
iter:  54 18:41:33   -27.001685c -3.44  -2.61    +0.0000           7
iter:  55 18:41:35   -27.001681c -3.66  -5.08c   +0.0000           1
iter:  56 18:41:47   -27.001594c -1.81  -2.94    +0.0000           8
iter:  57 18:41:57   -27.001673c -3.27  -3.25    +0.0000           7
iter:  58 18:41:59   -27.001665c -3.03  -4.73c   +0.0000           1
iter:  59 18:42:12   -27.001200c -1.14  -4.08c   +0.0000           9
iter:  60 18:42:23   -27.001673c -2.55  -3.59    +0.0000           8
iter:  61 18:42:32   -27.001629c -2.27  -2.93    +0.0000           6
iter:  62 18:42:34   -27.001654c -2.89  -4.72c   +0.0000           1
iter:  63 18:42:45   -27.001591c -1.56  -3.55    +0.0000           8
iter:  64 18:42:55   -27.001684c -2.92  -3.55    +0.0000           7
iter:  65 18:42:57   -27.001649c -2.83  -4.57c   +0.0000           1
iter:  66 18:43:11   -27.001086c -1.31  -2.93    +0.0000           9
iter:  67 18:43:21   -27.001625c -2.48  -3.15    +0.0000           7
iter:  68 18:43:31   -27.001595c -1.75  -3.05    +0.0000           7
iter:  69 18:43:44   -27.001655c -3.40  -4.04c   +0.0000           9
iter:  70 18:43:46   -27.001652c -3.83  -5.38c   +0.0000           1
iter:  71 18:43:58   -27.001628c -1.86  -3.35    +0.0000           7
iter:  72 18:44:11   -27.001660c -3.06  -2.88    +0.0000           9
iter:  73 18:44:22   -27.001641c -3.21  -3.81    +0.0000           8
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iter: 799 20:06:53   -27.001246c -1.02  -2.56    +0.0000           9
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iter: 888 20:16:33   -27.001685c -3.45  -4.89c   +0.0000           1
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iter: 893 20:17:11   -27.001651c -2.01  -3.31    +0.0000           5
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iter: 896 20:17:36   -27.001686c -3.84  -2.92    +0.0000           6
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iter: 898 20:17:49   -27.001666c -2.66  -3.88    +0.0000           8
iter: 899 20:17:55   -27.001683c -3.28  -3.12    +0.0000           4
iter: 900 20:18:05   -27.001678c -2.34  -2.85    +0.0000           7
iter: 901 20:18:10   -27.001694c -3.05  -1.89    +0.0000           4
iter: 902 20:18:19   -27.001661c -2.50  -3.08    +0.0000           6
iter: 903 20:18:22   -27.001683c -2.96  -4.23c   +0.0000           2
iter: 904 20:18:33   -27.001402c -1.24  -4.68c   +0.0000           8
iter: 905 20:18:46   -27.001720c -2.92  -4.17c   +0.0000           8
iter: 906 20:18:57   -27.001660c -2.98  -3.55    +0.0000           7
iter: 907 20:18:59   -27.001692c -3.54  -4.92c   +0.0000           1
iter: 908 20:19:08   -27.001738c -2.09  -3.64    +0.0000           7
iter: 909 20:19:18   -27.001706c -3.60  -3.71    +0.0000           7
iter: 910 20:19:20   -27.001686c -3.70  -4.93c   +0.0000           1
iter: 911 20:19:30   -27.001509c -1.75  -3.32    +0.0000           7
iter: 912 20:19:40   -27.001676c -3.63  -3.69    +0.0000           7
iter: 913 20:19:42   -27.001686c -3.27  -4.89c   +0.0000           1
iter: 914 20:19:52   -27.001659c -1.69  -3.01    +0.0000           7
iter: 915 20:20:00   -27.001701c -3.29  -3.63    +0.0000           5
iter: 916 20:20:09   -27.001671c -3.31  -2.74    -0.0000           6
iter: 917 20:20:11   -27.001684c -3.63  -5.12c   -0.0000           1
iter: 918 20:20:21   -27.001691c -1.72  -3.25    +0.0000           7
iter: 919 20:20:31   -27.001702c -3.54  -3.87    +0.0000           7
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iter: 921 20:20:44   -27.001368c -1.49  -3.02    +0.0000           8
iter: 922 20:20:52   -27.001667c -3.32  -3.67    -0.0000           5
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iter: 924 20:21:03   -27.001512c -1.39  -3.67    -0.0000           7
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iter: 928 20:21:32   -27.001751c -2.16  -4.17c   -0.0000           5
iter: 929 20:21:41   -27.001699c -3.46  -2.94    -0.0000           6
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iter: 941 20:22:56   -27.001710c -3.70  -5.75c   -0.0000           1
iter: 942 20:22:58   -27.001700c -3.80  -5.51c   -0.0000           1
iter: 943 20:22:59   -27.001689c -3.51  -5.29c   -0.0000           1
iter: 944 20:23:04   -27.001662c -2.98  -3.15    -0.0000           3
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iter: 946 20:23:13   -27.001747c -2.64  -3.47    -0.0000           5
iter: 947 20:23:19   -27.001702c -3.17  -4.59c   -0.0000           4
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iter: 949 20:23:22   -27.001678c -3.25  -5.62c   -0.0000           1
iter: 950 20:23:24   -27.001665c -3.70  -5.02c   -0.0000           1
iter: 951 20:23:30   -27.001644c -3.31  -4.51c   -0.0000           4
iter: 952 20:23:32   -27.001666c -3.74  -4.84c   -0.0000           1
iter: 953 20:23:42   -27.001712c -1.66  -1.86    -0.0000           7
iter: 954 20:23:49   -27.001709c -2.49  -4.15c   -0.0000           5
iter: 955 20:23:59   -27.001519c -1.33  -2.76    -0.0000           7
iter: 956 20:24:06   -27.001698c -2.57  -3.83    -0.0000           5
iter: 957 20:24:19   -27.001680c -1.84  -3.65    -0.0000           9
iter: 958 20:24:29   -27.001702c -3.24  -3.20    +0.0000           7
iter: 959 20:24:32   -27.001685c -2.90  -4.24c   -0.0000           2
iter: 960 20:24:44   -27.001436c -1.40  -3.02    -0.0000           8
iter: 961 20:24:55   -27.001683c -3.12  -3.35    +0.0000           8
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iter: 963 20:25:09   -27.001387c -1.41  -2.81    -0.0000           8
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iter: 965 20:25:28   -27.001608c -1.88  -2.77    -0.0000           6
iter: 966 20:25:31   -27.001698c -2.75  -4.11c   -0.0000           2
iter: 967 20:25:44   -27.001630c -1.41  -3.07    -0.0000           7
iter: 968 20:25:54   -27.001730c -2.69  -3.54    -0.0000           7
iter: 969 20:26:04   -27.001568c -1.70  -3.97    -0.0000           7
iter: 970 20:26:13   -27.001704c -3.01  -2.14    -0.0000           6
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iter: 972 20:26:16   -27.001679c -3.56  -5.14c   -0.0000           1
iter: 973 20:26:27   -27.001649c -2.73  -3.45    -0.0000           7
iter: 974 20:26:28   -27.001686c -3.05  -4.71c   -0.0000           1
iter: 975 20:26:38   -27.001457c -1.38  -2.39    -0.0000           7
iter: 976 20:26:48   -27.001739c -2.49  -2.97    -0.0000           7
iter: 977 20:26:58   -27.001442c -1.30  -3.40    -0.0000           7
iter: 978 20:27:09   -27.001712c -2.90  -3.72    -0.0000           7
iter: 979 20:27:11   -27.001706c -3.56  -5.83c   -0.0000           1
iter: 980 20:27:13   -27.001702c -4.34  -5.82c   -0.0000           1
iter: 981 20:27:15   -27.001696c -4.48  -5.77c   -0.0000           1
iter: 982 20:27:16   -27.001683c -4.33  -5.47c   -0.0000           1
iter: 983 20:27:18   -27.001674c -4.22  -5.47c   -0.0000           1
iter: 984 20:27:20   -27.001667c -4.19  -5.52c   -0.0000           1
iter: 985 20:27:22   -27.001664c -4.25  -5.59c   -0.0000           1
iter: 986 20:27:24   -27.001664c -4.33  -5.62c   -0.0000           1
iter: 987 20:27:25   -27.001665c -4.16  -5.43c   -0.0000           1
iter: 988 20:27:27   -27.001668c -4.33  -5.56c   -0.0000           1
iter: 989 20:27:30   -27.001677c -3.98  -4.35c   -0.0000           2
iter: 990 20:27:35   -27.001698c -2.87  -3.10    -0.0000           3
iter: 991 20:27:38   -27.001680c -3.70  -4.28c   -0.0000           2
iter: 992 20:27:48   -27.001116c -1.45  -1.86    -0.0000           7
iter: 993 20:27:55   -27.001632c -2.26  -4.54c   -0.0000           5
iter: 994 20:28:05   -27.001715c -1.52  -2.97    +0.0000           7
iter: 995 20:28:11   -27.001716c -3.06  -3.84    +0.0000           4
iter: 996 20:28:17   -27.001662c -3.12  -2.04    +0.0000           4
iter: 997 20:28:19   -27.001681c -3.84  -5.16c   +0.0000           1
iter: 998 20:28:24   -27.001708c -3.54  -4.34c   -0.0000           2
iter: 999 20:28:32   -27.001708c -2.50  -3.88    -0.0000           5
iter:1000 20:28:35   -27.001707c -2.78  -4.32c   -0.0000           2

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


