alan chen wrote: > Dear PWSCF users, > I have just begun to use ultrasoft pseudopotentials (uspp). > There are two energy cutoffs in PWSCF code. One is ecutwfc and the > other is ecutrho. By default, ecutrho = 4*ecutwfc. However, it is said > that for uspp, ecutrho should be larger than default value. So how > large an ecutrho shall I set with respect to ecutwfc? Five times or > eight times? > The elements I am now calculating are O, Al, Sr, Ti and La. > Thank you very much for your advice. > > > > Hanghui > Department of Physics > Yale University > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > This issue has been discussed several times in the forum. You'll probably find the answer in one of these links: http://www.democritos.it/pipermail/pw_forum/2005-December/003396.html http://www.democritos.it/pipermail/pw_forum/2005-October/003128.html http://www.democritos.it/pipermail/pw_forum/2007-November/007621.html ..... that are easily found searching for ecutrho in the forum.
Giovanni -- Dr. Giovanni Cantele Coherentia CNR-INFM and Dipartimento di Scienze Fisiche Universita' di Napoli "Federico II" Complesso Universitario di Monte S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy Phone: +39 081 676910 Fax: +39 081 676346 E-mail: Giovanni.Cantele at na.infn.it Web: http://people.na.infn.it/~cantele
