Hi, Thanks for your suggestion. I have checked up to RKmax=9 but the gap didn't close. But I was using GGA xc functional. I will try with LDA if it makes any difference. I read in some paper, LDA is supposed to be used for these calculations.
Regards, Fhokrul ________________________________________ From: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Hajar Nejati [hajar.nejatip...@yahoo.com] Sent: Tuesday, December 22, 2015 11:46 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Graphene bandstructure 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 <firstname.lastname@example.org> 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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto: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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://firstname.lastname@example.org/index.html