[Wien] Graphene bandstructure

[Islam, Md F]

Thanks, for your reply. I have used a vacuum of 30 bohr but I can 
try with larger vacuum to check if it makes any difference.


Fhokrul


________________________________________
From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of tran at theochem.tuwien.ac.at [tran at theochem.tuwien.ac.at]
Sent: Tuesday, December 22, 2015 10:20 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Graphene bandstructure

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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html