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.
stefano 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 > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
