[Wien] Graphene bandstructure

[Peter Blaha]

Graphene is metallic by "symmetry", i.e. EF is at a 2-fold eigenvalue at 
the K-point and bands cross with a linear dispersion.

 From where do you know that graphene has a gap in your calculations ??

 From :gap in the scf file or from plotting the bandstructure or ...

It the state at K is not degenerate, you have the wrong symmetry and are 
not doing graphene.

Am 22.12.2015 um 16:51 schrieb Islam, Md F:
> Hi,
>
>       I am trying to do a bandstructure calculation of graphene to check if I can
> reproduce results discussed in literature (I am using a unit cell of 2 atoms).
> With spin-orbit coupling, there should be a gap of the order of few micro-eV
> and without spin-orbit, there should not be any gap at Dirac point. But I am
> getting a gap of meV even without spin-orbit. I tried both GGA and LDA with
> very dense mesh but the gap does not close. So I am wondering if anyone
> have any suggestion about how to do it in Wien2k.
>
>
> Thanks,
> Fhokrul
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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