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

[Paolo Giannozzi]

On Thu, 2014-01-23 at 19:09 +0000, Li, Run wrote:

> 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.

what is your definition of "Fermi energy"? note that E=0 is neither
the Fermi energy nor the vacuum level: it means nothing. See items
6.8 and 6.9, http://www.quantum-espresso.org/faq/self-consistency

P.
-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222