Excuseme. On my experience I prefer to use smearing gaussian because this smearing is more stable than the others when the density of states have a height structure, for example peaks of density of states near the fermi level. This smearing needs a good density of k points but is stable. In the case when the density of states have a slow structure (flat density of states) is better to use the smearing mp or mv. It is only my oppinion. Best Regards! Mg. R.M. Guzman Arellano. Instituto Balseiro - Argentina
PSD: Excuse me my weak english. On 2015-07-08 04:58, Elham wrote: > Hi Dear experts pwscf > > I have questions about this topic. > > Prof. Nicola two solution suggested. For every solution for every > calculation must be relaxed or scf calculation? > > This is so long calculation for big system for determine best smearing. > > another Question about (-TS) is must be zero? > > Which of them is Best smearing tag for calculation (Gaussian or mv or > mp or > fd)? > > Thanks so much > > Elham > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
