[ase-users] Graphite Bandstructure Calculation

[Ask Hjorth Larsen]

Hi,

2018-07-25 18:39 GMT+02:00 Christoph Bernkopf via ase-users
<ase-users at listserv.fysik.dtu.dk>:
> Hi all,
>
> I’m using the example provided here to calculate the EELS:
> https://wiki.fysik.dtu.dk/gpaw/tutorials/dielectric_response/dielectric_response.html#a-more-sophisticated-example-graphite
>
> I now want to calculate the bandstructure which should from what I’ve read
> in the docs just be adding the line “bs = atoms.calc.band_structure();
> bs.plot(filename='bandstructure_graphite.png')" instead of Part 2: Spectra
> calculations. This however doesn’t seem to work and results in a long list
> of errors. Does anybody know how to fix this? (My script attached.)

You should probably set a path in the Brillouin zone.  E.g.:

(....)
atoms.get_potential_energy()

calc.set(kpts={'path': 'GKMGAHLG', 'npoints': 200},
         fixdensity=True,
         symmetry='off')
atoms.get_potential_energy()

# Part 3
bs = atoms.calc.band_structure()
bs.plot(filename='bandstructure_graphite.png')

In principle the code will try to interpolate the band structure onto
the path from whatever k-point sampling you have, but results will be
disgraceful unless your sampling is very fine.

Best regards
Ask


>
> Cheers,
> Christoph
>
>
>
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