[Pw_forum] DOS of graphene
Paolo Giannozzi
giannozz at democritos.it
Mon Jul 14 10:16:14 CEST 2008
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
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