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@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://email@example.com/index.html