
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  23.6.1b1
 |___|_|             

User:   aes38@compute-52
Date:   Thu Jul 20 14:56:28 2023
Arch:   x86_64
Pid:    357347
CWD:    /users/home/aes38/Rydberg/new/ethylene/pbe/lcao/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/fd-gmf/gpaw (f024f0dc2f)
_gpaw:  /users/home/aes38/fd-gmf/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (fd7e331516)
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: 8
OpenMP: False
OMP_NUM_THREADS: 1

Input parameters:
  eigensolver: {constraints: None,
                functional_settings: ks,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localizationtype: None,
                matrix_exp: pade-approx,
                name: etdm,
                need_localization: False,
                orthonormalization: gramschmidt,
                partial_diagonalizer: {'name': 'Davidson', 'logfile': None, 'fd_mode': 'forward', 'm': 40, 'h': 0.001, 'eps': 0.01, 'cap_krylov': True, 'gmf': True, 'remember_sp_order': True, 'sp_order': 4},
                representation: sparse,
                searchdir_algo: {'name': 'l-bfgs-p_gmf', 'memory': 3, 'beta_0': 1.0},
                update_precond_counter: 1000,
                update_ref_orbs_counter: 20,
                use_prec: True}
  occupations: {name: mom,
                numbers: [array([1., 1., 1., ..., 0., 0., 0.]), array([1., 1., 1., ..., 0., 0., 0.])],
                use_fixed_occupations: 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 with minimum mode following using exponential transformation.
       Search direction: L-BFGS algorithm with preconditioning with minimum mode following
       Partial diagonalizer: Finite difference generalized Davidson 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: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 756.31 MiB
Attribute error: AttributeError("'ETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 170.89 MiB
    Density: 92.38 MiB
      Arrays: 91.75 MiB
      Localized functions: 0.63 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.22 MiB
      Arrays: 68.17 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.05 MiB
    Wavefunctions: 10.30 MiB
      C [qnM]: 0.05 MiB
      S, T [2 x qmm]: 0.10 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 10.15 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

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

... initialized

Initializing position-dependent things.

              .------------------------------------------------.  
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 |            |                  H                             |  
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 |            |                HC                              |  
 |            |                 CH                             |  
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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
                         energy  eigst   dens
iter:   1 15:01:54   -22.822460  +2.08  -1.69    -0.0000
iter:   2 15:07:00   -23.741931  +1.42  -1.03    -0.0000
iter:   3 15:12:13   -24.013715  -0.45  -1.47    -0.0000
iter:   4 15:14:16   -24.012580  -0.40  -1.93    -0.0000
iter:   5 15:16:01   -24.012066c -0.36  -3.15    -0.0000
iter:   6 15:16:38   -24.008661c -0.19  -1.78    -0.0000
iter:   7 15:17:16   -24.009015c -0.21  -3.09    -0.0000
iter:   8 15:17:53   -24.008448c -0.18  -2.93    -0.0000
iter:   9 15:19:26   -24.007235c -0.13  -3.25    -0.0000
iter:  10 15:20:17   -24.005124c -0.06  -3.27    -0.0000
iter:  11 15:21:41   -24.029771  -0.46  -1.96    -0.0000
iter:  12 15:22:24   -24.029335  -0.41  -3.43    -0.0000
iter:  13 15:23:01   -24.027749c -0.28  -3.42    -0.0000
iter:  14 15:23:45   -24.025091c -0.11  -3.40    -0.0000
iter:  15 15:24:37   -24.021502  +0.04  -3.24    -0.0000
iter:  16 15:25:21   -24.032866  -0.19  -2.12    -0.0000
iter:  17 15:26:05   -24.038980  -0.25  -2.24    -0.0000
iter:  18 15:26:59   -24.040148  -0.25  -2.27    -0.0000
iter:  19 15:27:36   -24.041423c -0.36  -3.47    -0.0000
iter:  20 15:28:57   -24.046815  -0.96  -2.44    -0.0000
iter:  21 15:29:34   -24.046744c -0.95  -3.88    -0.0000
iter:  22 15:30:11   -24.046620c -0.92  -3.87    -0.0000
iter:  23 15:31:11   -24.046738c -0.94  -3.62    -0.0000
iter:  24 15:31:48   -24.046613c -0.91  -3.85    -0.0000
iter:  25 15:32:25   -24.046736c -0.94  -3.77    -0.0000
iter:  26 15:33:03   -24.046609c -0.91  -3.84    -0.0000
iter:  27 15:33:40   -24.046734c -0.94  -3.78    -0.0000
iter:  28 15:34:18   -24.046607c -0.91  -3.84    -0.0000
iter:  29 15:34:55   -24.046731c -0.94  -3.76    -0.0000
iter:  30 15:35:32   -24.046604c -0.91  -3.84    -0.0000
iter:  31 15:36:09   -24.046729c -0.94  -3.75    -0.0000
iter:  32 15:36:46   -24.046602c -0.91  -3.85    -0.0000
iter:  33 15:37:23   -24.046727c -0.93  -3.77    -0.0000
iter:  34 15:38:01   -24.046600c -0.90  -3.87    -0.0000
iter:  35 15:38:44   -24.046467c -0.88  -3.86    -0.0000
iter:  36 15:39:29   -24.046250c -0.83  -3.82    -0.0000
iter:  37 15:40:50   -24.046159c -0.81  -3.82    -0.0000
iter:  38 15:41:27   -24.046247c -0.83  -3.85    -0.0000
iter:  39 15:42:11   -24.046246c -0.83  -4.74c   -0.0000
iter:  40 15:43:03   -24.046246c -0.83  -4.78c   -0.0000
iter:  41 15:44:10   -24.046248c -0.83  -4.12c   -0.0000
iter:  42 15:45:09   -24.046252c -0.83  -4.13c   -0.0000
iter:  43 15:46:42   -24.046256c -0.83  -4.21c   -0.0000
iter:  44 15:47:18   -24.046257c -0.83  -4.75c   -0.0000
iter:  45 15:47:55   -24.046259c -0.83  -4.66c   -0.0000
iter:  46 15:48:38   -24.046246c -0.83  -3.80    -0.0000
iter:  47 15:49:15   -24.046244c -0.83  -4.57c   -0.0000
iter:  48 15:49:52   -24.046242c -0.83  -4.30c   -0.0000
iter:  49 15:50:28   -24.046242c -0.83  -4.04c   -0.0000
iter:  50 15:51:12   -24.046244c -0.84  -3.93    -0.0000
iter:  51 15:51:57   -24.046246c -0.84  -3.90    -0.0000
iter:  52 15:52:35   -24.046250c -0.85  -3.91    -0.0000
iter:  53 15:53:28   -24.046254c -0.85  -3.75    -0.0000
iter:  54 15:54:12   -24.046250c -0.85  -4.11c   -0.0000
iter:  55 15:55:04   -24.046250c -0.86  -3.82    -0.0000
iter:  56 15:56:05   -24.046250c -0.86  -4.35c   -0.0000
iter:  57 15:57:12   -24.046249c -0.86  -4.95c   -0.0000
iter:  58 15:57:56   -24.046247c -0.86  -4.88c   -0.0000
iter:  59 15:58:34   -24.046245c -0.86  -4.75c   -0.0000
iter:  60 15:59:41   -24.046245c -0.86  -5.34c   -0.0000
iter:  61 16:00:18   -24.046245c -0.86  -4.96c   -0.0000
iter:  62 16:00:55   -24.046244c -0.86  -4.91c   -0.0000
iter:  63 16:02:09   -24.046243c -0.86  -4.79c   -0.0000
iter:  64 16:02:47   -24.046241c -0.86  -4.91c   -0.0000
iter:  65 16:03:25   -24.046240c -0.86  -4.79c   -0.0000
iter:  66 16:04:33   -24.046238c -0.86  -4.43c   -0.0000
iter:  67 16:05:10   -24.046236c -0.86  -4.74c   -0.0000
iter:  68 16:05:47   -24.046235c -0.85  -4.86c   -0.0000
iter:  69 16:06:47   -24.046237c -0.86  -4.17c   -0.0000
iter:  70 16:08:03   -24.046237c -0.86  -4.92c   -0.0000
iter:  71 16:08:40   -24.046235c -0.86  -5.10c   -0.0000
iter:  72 16:09:25   -24.046233c -0.86  -4.74c   -0.0000
iter:  73 16:10:11   -24.046231c -0.86  -4.38c   -0.0000
iter:  74 16:11:03   -24.046229c -0.86  -4.19c   -0.0000
iter:  75 16:12:02   -24.046226c -0.86  -5.08c   -0.0000
iter:  76 16:12:40   -24.046224c -0.86  -4.95c   -0.0000
iter:  77 16:13:38   -24.046223c -0.86  -4.92c   -0.0000
iter:  78 16:14:16   -24.046220c -0.86  -4.83c   -0.0000
iter:  79 16:15:01   -24.046215c -0.85  -4.86c   -0.0000
iter:  80 16:16:17   -24.046214c -0.85  -4.74c   -0.0000
iter:  81 16:17:01   -24.046214c -0.85  -5.04c   -0.0000
iter:  82 16:17:39   -24.046213c -0.85  -5.00c   -0.0000
iter:  83 16:18:16   -24.046211c -0.85  -4.85c   -0.0000
iter:  84 16:19:24   -24.046211c -0.85  -4.91c   -0.0000
iter:  85 16:20:31   -24.046211c -0.86  -3.81    -0.0000
iter:  86 16:21:45   -24.046743c -0.85  -2.44    -0.0000
iter:  87 16:22:22   -24.046732c -0.85  -4.24c   -0.0000
iter:  88 16:22:59   -24.046716c -0.85  -4.27c   -0.0000
iter:  89 16:24:29   -24.046693c -0.84  -3.89    -0.0000
iter:  90 16:25:06   -24.046678c -0.84  -4.03c   -0.0000
iter:  91 16:26:06   -24.046637c -0.85  -4.13c   -0.0000
iter:  92 16:26:51   -24.046577c -0.84  -4.09c   -0.0000
iter:  93 16:27:43   -24.046497c -0.83  -4.10c   -0.0000
iter:  94 16:28:50   -24.046398c -0.82  -4.06c   -0.0000
iter:  95 16:29:59   -24.046303c -0.80  -4.17c   -0.0000
iter:  96 16:31:20   -24.046305c -0.80  -4.37c   -0.0000
iter:  97 16:31:57   -24.046303c -0.80  -4.93c   -0.0000
iter:  98 16:32:49   -24.046302c -0.80  -5.58c   -0.0000
iter:  99 16:33:47   -24.046295c -0.80  -4.16c   -0.0000
iter: 100 16:34:24   -24.046293c -0.80  -4.81c   -0.0000
iter: 101 16:35:00   -24.046293c -0.80  -4.77c   -0.0000
iter: 102 16:35:37   -24.046292c -0.80  -4.57c   -0.0000
iter: 103 16:36:15   -24.046290c -0.80  -4.63c   -0.0000
iter: 104 16:36:52   -24.046287c -0.80  -4.53c   -0.0000
iter: 105 16:37:58   -24.046288c -0.80  -4.73c   -0.0000
iter: 106 16:39:05   -24.046286c -0.80  -4.79c   -0.0000
iter: 107 16:40:12   -24.046286c -0.80  -5.70c   -0.0000
iter: 108 16:40:49   -24.046286c -0.80  -5.13c   -0.0000
iter: 109 16:41:27   -24.046286c -0.80  -4.95c   -0.0000
iter: 110 16:42:03   -24.046286c -0.80  -4.84c   -0.0000
iter: 111 16:42:40   -24.046286c -0.80  -4.58c   -0.0000
iter: 112 16:43:39   -24.046285c -0.80  -4.71c   -0.0000
iter: 113 16:45:02   -24.046284c -0.80  -4.85c   -0.0000
iter: 114 16:45:41   -24.046282c -0.80  -4.70c   -0.0000
iter: 115 16:46:33   -24.046280c -0.80  -4.69c   -0.0000
iter: 116 16:47:33   -24.046277c -0.80  -4.74c   -0.0000
iter: 117 16:48:34   -24.046268c -0.80  -4.26c   -0.0000
iter: 118 16:49:34   -24.046268c -0.80  -5.54c   -0.0000
iter: 119 16:50:26   -24.046269c -0.80  -4.74c   -0.0000
iter: 120 16:51:03   -24.046269c -0.80  -4.89c   -0.0000
iter: 121 16:51:41   -24.046268c -0.80  -4.79c   -0.0000
iter: 122 16:52:18   -24.046263c -0.80  -4.47c   -0.0000
iter: 123 16:53:32   -24.046276c -0.80  -3.78    -0.0000
iter: 124 16:54:08   -24.046281c -0.80  -4.00c   -0.0000
iter: 125 16:54:53   -24.046285c -0.80  -4.02c   -0.0000
iter: 126 16:55:54   -24.046285c -0.80  -5.00c   -0.0000
iter: 127 16:57:10   -24.046281c -0.80  -4.57c   -0.0000
iter: 128 16:58:02   -24.046279c -0.80  -4.97c   -0.0000
iter: 129 16:59:09   -24.046281c -0.80  -4.52c   -0.0000
iter: 130 17:00:32   -24.046287c -0.80  -3.97    -0.0000
iter: 131 17:01:09   -24.046286c -0.80  -4.33c   -0.0000
iter: 132 17:02:01   -24.045554c -0.55  -2.36    -0.0000
iter: 133 17:02:39   -24.045581c -0.55  -4.35c   -0.0000
iter: 134 17:04:01   -24.045577c -0.55  -4.57c   -0.0000
iter: 135 17:05:01   -24.045573c -0.54  -4.42c   -0.0000
iter: 136 17:05:38   -24.045569c -0.54  -4.66c   -0.0000
iter: 137 17:06:16   -24.045564c -0.54  -4.69c   -0.0000
iter: 138 17:07:23   -24.045563c -0.54  -4.94c   -0.0000
iter: 139 17:08:00   -24.045562c -0.54  -4.91c   -0.0000
iter: 140 17:09:23   -24.045559c -0.54  -4.48c   -0.0000
iter: 141 17:10:15   -24.045558c -0.54  -5.19c   -0.0000
iter: 142 17:10:59   -24.045555c -0.54  -4.79c   -0.0000
iter: 143 17:12:13   -24.045554c -0.54  -4.70c   -0.0000
iter: 144 17:13:21   -24.045553c -0.54  -5.52c   -0.0000
iter: 145 17:14:19   -24.045554c -0.54  -4.82c   -0.0000
iter: 146 17:14:56   -24.045553c -0.54  -4.94c   -0.0000
iter: 147 17:15:33   -24.045552c -0.54  -4.85c   -0.0000
iter: 148 17:16:40   -24.042077c -0.17  -2.17    -0.0000
iter: 149 17:17:23   -24.048191  -1.95  -2.42    -0.0000
iter: 150 17:17:59   -24.048175  -1.94  -4.26c   -0.0000
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iter: 893 03:26:34   -24.047985c -1.74  -4.71c   -0.0000
iter: 894 03:27:34   -24.047985c -1.74  -6.16c   -0.0000
iter: 895 03:28:29   -24.047984c -1.74  -4.96c   -0.0000
iter: 896 03:29:09   -24.047983c -1.74  -4.98c   -0.0000
iter: 897 03:29:48   -24.047981c -1.74  -4.69c   -0.0000
iter: 898 03:30:25   -24.047979c -1.74  -4.64c   -0.0000
iter: 899 03:31:11   -24.047976c -1.74  -4.77c   -0.0000
iter: 900 03:32:12   -24.047976c -1.74  -5.39c   -0.0000
iter: 901 03:33:22   -24.047976c -1.74  -5.32c   -0.0000
iter: 902 03:34:02   -24.047975c -1.74  -5.08c   -0.0000
iter: 903 03:34:39   -24.047975c -1.74  -4.89c   -0.0000
iter: 904 03:35:17   -24.047974c -1.73  -4.80c   -0.0000
iter: 905 03:36:27   -24.047974c -1.74  -5.04c   -0.0000
iter: 906 03:37:37   -24.047974c -1.73  -4.89c   -0.0000
iter: 907 03:38:14   -24.047974c -1.73  -4.94c   -0.0000
iter: 908 03:38:53   -24.047973c -1.73  -4.87c   -0.0000
iter: 909 03:39:40   -24.047973c -1.74  -4.52c   -0.0000
iter: 910 03:40:26   -24.047972c -1.74  -4.68c   -0.0000
iter: 911 03:41:43   -24.047972c -1.74  -4.69c   -0.0000
iter: 912 03:42:20   -24.047972c -1.74  -5.03c   -0.0000
iter: 913 03:43:07   -24.047972c -1.74  -4.92c   -0.0000
iter: 914 03:43:44   -24.047971c -1.74  -4.84c   -0.0000
iter: 915 03:44:37   -24.047970c -1.74  -4.75c   -0.0000
iter: 916 03:45:36   -24.047970c -1.74  -4.58c   -0.0000
iter: 917 03:46:46   -24.047969c -1.74  -4.56c   -0.0000
iter: 918 03:48:03   -24.047969c -1.74  -5.17c   -0.0000
iter: 919 03:49:11   -24.047968c -1.74  -4.94c   -0.0000
iter: 920 03:50:20   -24.047968c -1.74  -4.82c   -0.0000
iter: 921 03:51:05   -24.047968c -1.74  -4.77c   -0.0000
iter: 922 03:51:44   -24.047968c -1.74  -4.77c   -0.0000
iter: 923 03:52:21   -24.047967c -1.74  -4.69c   -0.0000
iter: 924 03:53:07   -24.047965c -1.74  -4.83c   -0.0000
iter: 925 03:53:53   -24.047963c -1.74  -4.78c   -0.0000
iter: 926 03:54:38   -24.047959c -1.74  -4.51c   -0.0000
iter: 927 03:55:41   -24.047960c -1.74  -5.17c   -0.0000
iter: 928 03:56:34   -24.047960c -1.74  -5.59c   -0.0000
iter: 929 03:57:33   -24.047960c -1.74  -5.46c   -0.0000
iter: 930 03:58:26   -24.047960c -1.74  -5.66c   -0.0000
iter: 931 03:59:04   -24.047959c -1.74  -4.99c   -0.0000
iter: 932 03:59:50   -24.047959c -1.74  -4.95c   -0.0000
iter: 933 04:00:28   -24.047957c -1.74  -4.70c   -0.0000
iter: 934 04:01:29   -24.047955c -1.74  -4.43c   -0.0000
iter: 935 04:03:01   -24.047955c -1.74  -4.65c   -0.0000
iter: 936 04:03:40   -24.047955c -1.74  -5.08c   -0.0000
iter: 937 04:04:18   -24.047954c -1.74  -5.05c   -0.0000
iter: 938 04:05:04   -24.047953c -1.74  -4.72c   -0.0000
iter: 939 04:05:43   -24.047953c -1.74  -4.86c   -0.0000
iter: 940 04:06:21   -24.047952c -1.74  -4.76c   -0.0000
iter: 941 04:07:06   -24.047950c -1.74  -4.80c   -0.0000
iter: 942 04:08:01   -24.047948c -1.74  -4.75c   -0.0000
iter: 943 04:09:10   -24.047947c -1.74  -4.30c   -0.0000
iter: 944 04:10:04   -24.047947c -1.74  -4.81c   -0.0000
iter: 945 04:10:42   -24.047946c -1.74  -4.72c   -0.0000
iter: 946 04:11:19   -24.047944c -1.74  -4.69c   -0.0000
iter: 947 04:12:04   -24.047943c -1.74  -4.76c   -0.0000
iter: 948 04:13:20   -24.047941c -1.74  -4.61c   -0.0000
iter: 949 04:13:58   -24.047939c -1.73  -4.74c   -0.0000
iter: 950 04:14:36   -24.047936c -1.73  -4.77c   -0.0000
iter: 951 04:15:21   -24.047933c -1.72  -4.65c   -0.0000
iter: 952 04:16:07   -24.047928c -1.72  -4.59c   -0.0000
iter: 953 04:16:44   -24.047923c -1.71  -4.47c   -0.0000
iter: 954 04:17:44   -24.047915c -1.70  -4.39c   -0.0000
iter: 955 04:18:38   -24.047915c -1.70  -5.53c   -0.0000
iter: 956 04:19:38   -24.047915c -1.70  -4.75c   -0.0000
iter: 957 04:20:55   -24.047915c -1.70  -5.39c   -0.0000
iter: 958 04:21:33   -24.047915c -1.70  -4.61c   -0.0000
iter: 959 04:22:11   -24.047914c -1.70  -4.61c   -0.0000
iter: 960 04:23:19   -24.047914c -1.70  -4.85c   -0.0000
iter: 961 04:23:56   -24.047913c -1.70  -4.95c   -0.0000
iter: 962 04:24:43   -24.047912c -1.70  -4.55c   -0.0000
iter: 963 04:25:44   -24.047912c -1.70  -4.71c   -0.0000
iter: 964 04:26:21   -24.047912c -1.70  -4.79c   -0.0000
iter: 965 04:27:00   -24.047911c -1.70  -4.83c   -0.0000
iter: 966 04:27:37   -24.047910c -1.70  -4.84c   -0.0000
iter: 967 04:28:16   -24.047907c -1.70  -4.80c   -0.0000
iter: 968 04:28:54   -24.047903c -1.69  -4.73c   -0.0000
iter: 969 04:29:40   -24.047899c -1.69  -4.68c   -0.0000
iter: 970 04:30:32   -24.047892c -1.68  -4.71c   -0.0000
iter: 971 04:31:42   -24.047892c -1.68  -4.60c   -0.0000
iter: 972 04:32:20   -24.047891c -1.68  -4.87c   -0.0000
iter: 973 04:33:22   -24.047890c -1.68  -4.92c   -0.0000
iter: 974 04:34:30   -24.047890c -1.68  -4.87c   -0.0000
iter: 975 04:35:07   -24.047890c -1.68  -5.08c   -0.0000
iter: 976 04:35:44   -24.047890c -1.68  -4.95c   -0.0000
iter: 977 04:36:21   -24.047890c -1.68  -4.86c   -0.0000
iter: 978 04:37:07   -24.047889c -1.68  -4.68c   -0.0000
iter: 979 04:38:15   -24.047888c -1.68  -4.41c   -0.0000
iter: 980 04:39:24   -24.047884c -1.67  -4.26c   -0.0000
iter: 981 04:40:02   -24.047878c -1.67  -4.39c   -0.0000
iter: 982 04:40:39   -24.047872c -1.67  -4.43c   -0.0000
iter: 983 04:41:18   -24.047866c -1.66  -4.46c   -0.0000
iter: 984 04:42:34   -24.047866c -1.66  -4.94c   -0.0000
iter: 985 04:43:12   -24.047865c -1.66  -4.94c   -0.0000
iter: 986 04:44:14   -24.047865c -1.66  -4.65c   -0.0000
iter: 987 04:45:23   -24.047865c -1.66  -4.95c   -0.0000
iter: 988 04:46:16   -24.047865c -1.66  -5.60c   -0.0000
iter: 989 04:47:33   -24.047865c -1.66  -4.76c   -0.0000
iter: 990 04:48:42   -24.047865c -1.66  -4.96c   -0.0000
iter: 991 04:49:20   -24.047865c -1.66  -5.10c   -0.0000
iter: 992 04:49:58   -24.047864c -1.66  -4.89c   -0.0000
iter: 993 04:50:36   -24.047863c -1.66  -4.79c   -0.0000
iter: 994 04:51:22   -24.047860c -1.66  -4.51c   -0.0000
iter: 995 04:52:32   -24.047860c -1.66  -4.58c   -0.0000
iter: 996 04:53:12   -24.047859c -1.66  -4.99c   -0.0000
iter: 997 04:53:51   -24.047859c -1.66  -4.90c   -0.0000
iter: 998 04:54:29   -24.047858c -1.66  -4.84c   -0.0000
iter: 999 04:55:06   -24.047858c -1.66  -4.64c   -0.0000
iter:1000 04:56:06   -24.047857c -1.66  -4.81c   -0.0000

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


