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

User:   aes38@compute-52
Date:   Wed Aug 23 07:31:11 2023
Arch:   x86_64
Pid:    1206633
CWD:    /users/home/aes38/Rydberg/new/ethylene/sicreal/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ethylene/Real/fourthext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  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: 337.38 MiB
  Calculator: 126.64 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 46.93 MiB
      Arrays psit_nG: 40.56 MiB
      Eigensolver: 6.34 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 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:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: PM,
                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: True,
                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: 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.)

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
 

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 339.01 MiB
  Calculator: 126.64 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 46.93 MiB
      Arrays psit_nG: 40.56 MiB
      Eigensolver: 6.34 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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
                         energy  eigst   dens
iter:   1 08:02:16   -21.282133  -0.06  -5.09c   -2.0000
iter:   2 08:11:20   -21.398622  -0.73  -4.86c   -2.0000
iter:   3 08:19:38   -21.402200  -0.37  -4.56c   -2.0000
iter:   4 08:26:12   -21.409956  -0.75  -4.42c   -2.0000
iter:   5 08:34:48   -21.366919  +1.02  -4.52c   -2.0000
iter:   6 08:41:36   -21.397205  +0.66  -5.21c   -2.0000
iter:   7 08:48:02   -21.417404  -0.94  -5.12c   -2.0000
iter:   8 08:55:12   -21.418210  -2.18  -3.82    -2.0000
iter:   9 09:02:17   -21.417888c -0.83  -5.41c   -2.0000
iter:  10 09:09:12   -21.417479c -0.57  -4.75c   -2.0000
iter:  11 09:13:36   -21.418265c -1.02  -5.74c   -2.0000
iter:  12 09:18:59   -21.418700c -2.34  -6.33c   -2.0000
iter:  13 09:22:13   -21.418741c -2.70  -4.09c   -2.0000
iter:  14 09:25:27   -21.418729c -2.07  -5.43c   -2.0000
iter:  15 09:27:45   -21.418283c -0.96  -4.52c   -2.0000
iter:  16 09:31:53   -21.418761c -2.67  -5.41c   -2.0000
iter:  17 09:32:37   -21.418773c -4.36  -4.49c   -2.0000
iter:  18 09:36:45   -21.418767c -2.71  -5.22c   -2.0000
iter:  19 09:36:58   -21.418756c -2.36  -4.17c   -2.0000
iter:  20 09:37:11   -21.418773c -3.45  -4.30c   -2.0000
iter:  21 09:37:24   -21.418775c -4.19  -4.76c   -2.0000
iter:  22 09:37:36   -21.418775c -3.69  -4.45c   -2.0000
iter:  23 09:37:49   -21.418774c -3.37  -4.76c   -2.0000
iter:  24 09:38:01   -21.418775c -3.75  -4.89c   -2.0000
iter:  25 09:38:14   -21.418775c -3.69  -4.51c   -2.0000
iter:  26 09:38:27   -21.418775c -3.57  -4.90c   -2.0000
iter:  27 09:38:40   -21.418776c -4.37  -5.33c   -2.0000
iter:  28 09:38:52   -21.418776c -4.88  -5.13c   -2.0000
iter:  29 09:39:56   -21.418776c -4.47  -4.78c   -2.0000
iter:  30 09:40:08   -21.418776c -4.39  -4.69c   -2.0000
iter:  31 09:40:22   -21.418776c -4.22  -5.17c   -2.0000
iter:  32 09:40:35   -21.418777c -5.13  -5.23c   -2.0000
iter:  33 09:40:48   -21.418777c -6.09  -5.45c   -2.0000
iter:  34 09:42:14   -21.418777c -4.68  -5.45c   -2.0000
iter:  35 09:42:26   -21.418776c -3.71  -5.28c   -2.0000
iter:  36 09:42:39   -21.418777c -5.57  -5.40c   -2.0000
iter:  37 09:42:52   -21.418777c -6.45  -6.15c   -2.0000
iter:  38 09:43:04   -21.418777c -5.48  -5.40c   -2.0000
iter:  39 09:43:17   -21.418777c -5.55  -5.66c   -2.0000
iter:  40 09:43:30   -21.418776c -4.21  -5.14c   -2.0000
iter:  41 09:43:42   -21.418777c -6.34  -5.72c   -2.0000
iter:  42 09:43:55   -21.418777c -6.79  -6.16c   -2.0000
iter:  43 09:44:07   -21.418777c -5.25  -5.37c   -2.0000
iter:  44 09:44:20   -21.418777c -4.60  -5.20c   -2.0000
iter:  45 09:44:33   -21.418777c -5.30  -5.31c   -2.0000
iter:  46 09:45:58   -21.418777c -5.18  -5.20c   -2.0000
iter:  47 09:46:10   -21.418777c -4.37  -5.10c   -2.0000
iter:  48 09:47:22   -21.418777c -6.05  -5.15c   -2.0000
iter:  49 09:47:35   -21.418777c -5.34  -5.36c   -2.0000
iter:  50 09:47:48   -21.418777c -5.63  -5.14c   -2.0000
iter:  51 09:48:00   -21.418777c -5.63  -5.26c   -2.0000
iter:  52 09:49:26   -21.418777c -5.39  -5.73c   -2.0000
iter:  53 09:49:39   -21.418776c -4.28  -5.14c   -2.0000
iter:  54 09:49:52   -21.418777c -5.90  -5.18c   -2.0000
iter:  55 09:51:16   -21.418777c -5.24  -5.73c   -2.0000
iter:  56 09:51:29   -21.418777c -4.99  -5.15c   -2.0000
iter:  57 09:51:42   -21.418777c -5.18  -5.25c   -2.0000
iter:  58 09:51:54   -21.418777c -5.61  -5.35c   -2.0000
iter:  59 09:54:17   -21.418777c -4.63  -4.71c   -2.0000
iter:  60 09:55:35   -21.418777c -5.30  -5.77c   -2.0000
iter:  61 09:55:48   -21.418777c -4.12  -5.18c   -2.0000
iter:  62 09:56:01   -21.418777c -5.64  -5.29c   -2.0000
iter:  63 09:57:19   -21.418777c -4.98  -5.69c   -2.0000
iter:  64 09:57:31   -21.418777c -4.86  -5.16c   -2.0000
iter:  65 09:58:50   -21.418777c -4.91  -5.81c   -2.0000
iter:  66 09:59:02   -21.418777c -5.56  -5.23c   -2.0000
iter:  67 10:00:14   -21.418777c -4.35  -5.11c   -2.0000
iter:  68 10:00:27   -21.418777c -5.43  -5.08c   -2.0000
iter:  69 10:01:52   -21.418776c -4.16  -5.54c   -2.0000
iter:  70 10:02:04   -21.418777c -4.84  -5.00c   -2.0000
iter:  71 10:03:17   -21.418776c -4.15  -4.80c   -2.0000
iter:  72 10:03:31   -21.418777c -5.83  -5.31c   -2.0000
iter:  73 10:04:51   -21.418777c -4.56  -5.42c   -2.0000
iter:  74 10:05:04   -21.418777c -6.43  -5.65c   -2.0000
iter:  75 10:05:16   -21.418777c -5.20  -5.50c   -2.0000
iter:  76 10:05:29   -21.418777c -4.79  -5.24c   -2.0000
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iter: 900 19:08:06   -21.418777c -6.68  -6.16c   -2.0000
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iter: 906 19:09:27   -21.418777c -5.92  -5.42c   -2.0000
iter: 907 19:09:35   -21.418777c -5.62  -5.61c   -2.0000
iter: 908 19:09:43   -21.418777c -5.09  -4.95c   -2.0000
iter: 909 19:10:56   -21.418776c -4.55  -4.17c   -2.0000
iter: 910 19:11:04   -21.418777c -4.99  -5.09c   -2.0000
iter: 911 19:11:58   -21.418777c -4.33  -5.22c   -2.0000
iter: 912 19:13:14   -21.418777c -4.71  -4.50c   -2.0000
iter: 913 19:13:22   -21.418776c -3.89  -4.82c   -2.0000
iter: 914 19:14:50   -21.418776c -3.98  -5.15c   -2.0000
iter: 915 19:14:58   -21.418777c -4.92  -4.60c   -2.0000
iter: 916 19:16:28   -21.418776c -4.21  -4.36c   -2.0000
iter: 917 19:17:42   -21.418777c -5.14  -4.24c   -2.0000
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iter: 937 19:23:55   -21.418776c -4.39  -6.09c   -2.0000
iter: 938 19:24:54   -21.418776c -3.75  -4.84c   -2.0000
iter: 939 19:25:03   -21.418776c -4.15  -5.06c   -2.0000
iter: 940 19:25:11   -21.418777c -5.44  -6.59c   -2.0000
iter: 941 19:25:57   -21.418777c -7.07  -5.31c   -2.0000
iter: 942 19:26:05   -21.418777c -6.52  -5.65c   -2.0000
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iter: 944 19:27:46   -21.418776c -3.86  -5.91c   -2.0000
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iter: 947 19:28:09   -21.418777c -5.88  -5.86c   -2.0000
iter: 948 19:29:00   -21.418776c -4.10  -5.44c   -2.0000
iter: 949 19:29:51   -21.418777c -5.48  -5.43c   -2.0000
iter: 950 19:29:58   -21.418777c -5.50  -5.36c   -2.0000
iter: 951 19:30:49   -21.418776c -4.25  -5.22c   -2.0000
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iter: 957 19:33:40   -21.418777c -5.06  -5.62c   -2.0000
iter: 958 19:33:48   -21.418777c -4.42  -5.13c   -2.0000
iter: 959 19:34:39   -21.418777c -5.13  -4.63c   -2.0000
iter: 960 19:34:46   -21.418777c -5.64  -5.17c   -2.0000
iter: 961 19:35:37   -21.418777c -4.58  -5.15c   -2.0000
iter: 962 19:36:28   -21.418777c -5.14  -4.96c   -2.0000
iter: 963 19:36:35   -21.418776c -3.89  -5.19c   -2.0000
iter: 964 19:36:43   -21.418777c -5.54  -5.83c   -2.0000
iter: 965 19:36:51   -21.418777c -7.19  -5.70c   -2.0000
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iter: 967 19:39:08   -21.418777c -4.78  -5.46c   -2.0000
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iter: 970 19:41:01   -21.418777c -6.04  -4.69c   -2.0000
iter: 971 19:41:09   -21.418777c -5.13  -5.68c   -2.0000
iter: 972 19:41:17   -21.418777c -6.34  -5.89c   -2.0000
iter: 973 19:41:24   -21.418777c -6.42  -6.06c   -2.0000
iter: 974 19:41:32   -21.418777c -5.74  -5.47c   -2.0000
iter: 975 19:42:23   -21.418777c -4.75  -5.38c   -2.0000
iter: 976 19:43:13   -21.418777c -4.85  -5.14c   -2.0000
iter: 977 19:43:21   -21.418776c -3.65  -5.37c   -2.0000
iter: 978 19:43:29   -21.418777c -5.76  -5.98c   -2.0000
iter: 979 19:43:37   -21.418777c -6.53  -5.64c   -2.0000
iter: 980 19:44:27   -21.418777c -4.85  -5.49c   -2.0000
iter: 981 19:45:18   -21.418777c -4.77  -4.81c   -2.0000
iter: 982 19:46:08   -21.418763c -2.47  -5.15c   -2.0000
iter: 983 19:46:16   -21.418777c -6.34  -5.37c   -2.0000
iter: 984 19:47:07   -21.418777c -5.88  -5.89c   -2.0000
iter: 985 19:47:15   -21.418777c -5.17  -5.30c   -2.0000
iter: 986 19:47:22   -21.418777c -6.38  -5.53c   -2.0000
iter: 987 19:48:13   -21.418777c -4.89  -5.27c   -2.0000
iter: 988 19:49:03   -21.418777c -5.20  -5.36c   -2.0000
iter: 989 19:49:11   -21.418777c -4.55  -5.41c   -2.0000
iter: 990 19:49:19   -21.418777c -5.20  -5.63c   -2.0000
iter: 991 19:51:35   -21.417206c -0.44  -3.88    -2.0000
iter: 992 19:53:49   -21.418777c -4.37  -3.87    -2.0000
iter: 993 19:54:40   -21.418777c -5.02  -5.33c   -2.0000
iter: 994 19:55:31   -21.418777c -4.40  -5.20c   -2.0000
iter: 995 19:55:38   -21.418776c -3.70  -5.17c   -2.0000
iter: 996 19:56:31   -21.418777c -5.05  -5.52c   -2.0000
iter: 997 19:56:38   -21.418777c -5.45  -5.57c   -2.0000
iter: 998 19:57:29   -21.418776c -4.20  -5.36c   -2.0000
iter: 999 19:57:37   -21.418777c -5.42  -5.32c   -2.0000
iter:1000 19:58:53   -21.418773c -3.06  -4.23c   -2.0000

Did not converge!

Here are some tips:

1) Make sure the geometry and spin-state is physically sound.
2) Use less aggressive density mixing.
3) Solve the eigenvalue problem more accurately at each scf-step.
4) Use a smoother distribution function for the occupation numbers.
5) Try adding more empty states.
6) Use enough k-points.
7) Don't let your structure optimization algorithm take too large steps.
8) Solve the Poisson equation more accurately.
9) Better initial guess for the wave functions.

See details here:

    https://wiki.fysik.dtu.dk/gpaw/documentation/convergence.html


