[Pw_forum] Graphene Structural Relaxation

Stefano de Gironcoli degironc at sissa.it
Thu Aug 19 13:17:58 CEST 2010

I would not use mp smearing with a zero dos(Ef) metal like graphene... 
m-v or even gaussian should give more reliable results.
the reason is that m-p smearing is not positive definite leading to 
spurious negative densities if the k-point sampling is not  good enough 
... whichi, I guess, will never be  with graphene.


meysam pazoki wrote:
> Dear pwscf users
> Thanks for the answers.As I said,I See the honeycomb structure in xcrysden.
>  I dont know what is wrong, I have attached the .in file.
> Thanks  for considering my question
> Regards
> meysam Pazoki
> PhD. student of physics
> sharif university of technology
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