[Wien] Graphene bandstructure

[tran at theochem.tuwien.ac.at]

Hi,

For graphene, you need to add vacuum in the z-direction in order to
avoid interactions between the periodically repeated monolayers.
Maybe the vacuum that you used is not large enough.

F. Tran

On Tue, 22 Dec 2015, Islam, Md F wrote:

> 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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