[Pw_forum] A little energy gap (~ 0.2 eV) for graphene

Lorenzo Paulatto lorenzo.paulatto at impmc.upmc.fr
Tue May 22 12:40:31 CEST 2012

On Mon, May 21, 2012 at 2:13 PM, Cao TF <tfcao at theory.issp.ac.cn> wrote:

> **
> occupations = 'tetrahedra' ,
Dear Tengfei Cao,
I could not spot any obvious problem in your file. All I can suggest is to
try a normal smearing instead of tetrahedra for the nscf calculation: I'm
not sure tetrahedras are suitable for 2-dimensional systems. In particular
I got some funny graphics using tetrahedras to integrate the *phonon* dos
of graphene.

best regards
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 05
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