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: [email protected] [[email protected]] On Behalf Of [email protected] [[email protected]] 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 > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
