Dear Hanghui, This question has been discussed many times, and please search the forum archive.
Bests, Eyvaz. --- alan chen <chenhanghuipwscf at gmail.com> 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 > ------------------------------------------------------------------- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, and Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com ____________________________________________________________________________________ Be a better sports nut! Let your teams follow you with Yahoo Mobile. Try it now. http://mobile.yahoo.com/sports;_ylt=At9_qDKvtAbMuh1G1SQtBI7ntAcJ
