Hello Sergei, May be something wrong with your structure? Actually, the error means that the Ewald sum (ion-ion energy contribution) could not converge for some reason. I have to remind that the Ewald sum consists of two parts: erf(\alpha R)/R and erfc(\alpha R)/R. The first term has a fast convergence in G-space, while the second term converges in R-space. There are also 2 \alpha-dependent contributions, excluded from sums. Optimum \alpha has to be chosen so that it gives good convergence for both G-, and R- sums.
Bests, Eyvaz. --- Sergey Lisenkov <proffess at yandex.ru> wrote: > Dear PWscf authors, > > I got the next message during pw.x run: > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from ewald : error # 1 > optimal alpha not found > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > What is that? > > Sergey > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________ Do you Yahoo!? Yahoo! Mail - Helps protect you from nasty viruses. http://promotions.yahoo.com/new_mail
