Hi all, I'm trying to calculate the DOS of graphene, but no matter what functional and pseudopotential I use, I keep getting DOS=0 about 1.4eV around Fermi level , even though the bands calculation can get the Dirac point at K point, showing the conduction band is touching the valence bands, so graphene is a semi-metal. I used occupation=tetrahedra in the nscf calculation to calculate DOS, while occupation=smearing to calculate bands. Should I use occupation= smearing instead? How do I get a reasonable DOS? (I used a super-cell with one layer of graphene in the bottom, and enough vacuum. I hope that's not a problem)
Thanks, Rain Department of Chemistry University of North Dakota -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140123/f1b44181/attachment.html
