On 01/24/2014 08:33 PM, Li, Run wrote: > I used the Fermi Energy in NSCF calculation preceding the DOS calculation as > the Fermi Energy for DOS, and recalibrated the DOS E=0 to it. I also used the > nscf Fermi energy (mp smearing with degauss=0.02) preceding bands calculation > as the Fermi Energy for Bands. Is that acceptable? > Yes, you did everything correctly. Then I think the only problem is not enough k-points. If there is no k-point close enough to the Dirac point, the DOS calculation cannot invent it: there will be a hole in the DOS. You normally need at least 32x32x1 k-points for an accurate calculation in graphene.
p.s. what is Grapgene? -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5
