[Pw_forum] DOS of graphene

[Paolo Giannozzi]

meisam aghtar wrote:

> This time I used the smearing occupation instead of tetrahedral method 
> using a dense meshed BZ. The result is better , for example there is not 
> any gap but that still does not seem to be the exact DOS. Blow are my 
> scf and nscf inputs.
> 
> Of course according to Paolo’s response I have not tested the 4.0.1 
> version. I don’t know if that one makes a better result.

no, it will yield the same result, or ratrher, lack of it: there is no
way to get the exact DOS around the K points in graphene using
broadening, except for an unpractically large number of k-points

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy