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

[Lorenzo Paulatto]

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 & Université Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www:  http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 5