dear Alvaro 0.003 Ry is about 50 meV ... a very small value, and 0.001 is even smaller. this will require almost and infinity of k-points in order to obtain converged results... and such a small value may make scf convergence very difficult (unless very many k-points are used) because from one iteration to the next the occupation of levels can suddenly change in a non-linear way making the mixing scheme ineffective... are you sure you need such a small value of degauss ?
stefano de Gironcoli - SISSA and DEMOCRITOS ?lvaro Alves wrote: > Hello I am doing a scf calculation system and uses degauss = 0.003 and > needed change it paar 0001. With this new value, the calculation does > not converge. What may be happening? > > Regards, Alvaro > > > > ------------------------------------------------------------------------ > Veja quais s?o os assuntos do momento no Yahoo! + Buscados: Top 10 > <http://br.rd.yahoo.com/mail/taglines/mail/*http://br.maisbuscados.yahoo.com/> > > - Celebridades > <http://br.rd.yahoo.com/mail/taglines/mail/*http://br.maisbuscados.yahoo.com/celebridades/> > > - M?sica > <http://br.rd.yahoo.com/mail/taglines/mail/*http://br.maisbuscados.yahoo.com/m%C3%BAsica/> > > - Esportes > <http://br.rd.yahoo.com/mail/taglines/mail/*http://br.maisbuscados.yahoo.com/esportes/> > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >