[Pw_forum] How to set Occupation to Calculate Grapgene DOS?

[Li, Run]

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

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