I think that RKmax (case.in1) is one of the important computational parameters
in an accurate describing of the electronic structure of graphene. I think that
RKmax equal to 8.0 leads to a better band structure result for graphene.
All the best
From: "Islam, Md F" <isl...@uta.edu>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Sent: Tuesday, December 22, 2015 7:21 PM
Subject: [Wien] Graphene bandstructure
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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