[gpaw-users] non standard crystal structures in band_Structure()

[Jens Jørgen Mortensen]

On 01/31/2017 08:17 AM, Glenn Jones via gpaw-users wrote:
> Hi Ask/Korina,
>
> I have rerun the calculation, just using one core (just to rule out that making some undue influence):

Sorry for being so late to discussion.  I've fixed ASE so that it'll no 
longer fail when given a unit-cell where it doesn't know how to label 
the k-points.  How did you specify the k-point path for you trigonal cell?

Jens Jørgen

> The error still persists, but as you can see the DFT part is running, it seems the error comes from the final part of the script:
>
> band_structure = calc.band_structure()
> band_structure.plot(filename='bandstructure.png', show=False)
>
> Unit cell:
>             periodic     x           y           z      points  spacing
>    1. axis:    yes    4.980825   -0.003369   -0.003369    30     0.1660
>    2. axis:    yes   -0.003369    4.980825   -0.003369    30     0.1660
>    3. axis:    yes   -0.003369   -0.003369    4.980825    30     0.1660
>
>                       log10-error:    total        iterations:
>             time      wfs    density  energy       fermi  poisson
> iter:   1  10:49:48  +1.49          -48.874673    3
> iter:   2  10:50:23  -0.16          -49.503395    3
> iter:   3  10:50:59  +0.90          -49.824318    3
> ..............
> iter:  40  11:12:43  -7.26          -50.215558    3
> iter:  41  11:13:19  -6.82          -50.215558    3
> iter:  42  11:13:54  -7.57          -50.215558    3
>
> Converged after 42 iterations.
>
> Energy contributions relative to reference atoms: (reference = -211812.275828)
>
> Kinetic:       +108.608022
> Potential:      -95.992394
> External:        +0.000000
> XC:             -64.427694
> Entropy (-ST):   -0.000008
> Local:           +1.596512
> --------------------------
> Free energy:    -50.215562
> Extrapolated:   -50.215558
>
> Fixed Fermi level: 6.20709
>
> Warning: Showing only first 2 kpts
>   Kpt  Band  Eigenvalues  Occupancy
>    0    46      5.13996    0.02000
>    0    47      5.13996    0.02000
>    0    48      7.92327    0.00000
>    0    49      8.45121    0.00000
>
>    1    46      5.13748    0.02000
>    1    47      5.13915    0.02000
>    1    48      7.91186    0.00000
>    1    49      8.45097    0.00000
>
>
> Traceback (most recent call last):
>    File "band.py", line 27, in <module>
>      band_structure = calc.band_structure()
>    File "/home/gjones/ase/ase/calculators/calculator.py", line 576, in band_structure
>      return BandStructure(calc=self)
>    File "/home/gjones/ase/ase/dft/band_structure.py", line 32, in __init__
>      x, X, labels = labels_from_kpts(self.kpts, self.cell)
>    File "/home/gjones/ase/ase/dft/kpoints.py", line 182, in labels_from_kpts
>      crystal_structure = crystal_structure_from_cell(cell)
>    File "/home/gjones/ase/ase/geometry/cell.py", line 156, in crystal_structure_from_cell
>      raise ValueError('Cannot find crystal structure')
> ValueError: Cannot find crystal structure
>
>
>
> Glenn
>
>
>
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