Thanks for clarification . Regards H.P
On Wed, Oct 15, 2008 at 4:24 PM, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote: > Hi, > > --- On Wed, 10/15/08, lan haiping <lanhaiping at gmail.com> wrote: > > > > 2. You use UltraSoft pseudopotentials, so ecutwfc > > should be around 10-12 > > > times of ecutrho. > > > > I think you mistook ecutwfc and ecutrho . > > In US scheme, ecutrho should be four times of ecutwfc > > by default in QE. > > > > Yes, you are right, I have mixed up (overlooked) ecutwfc and ecutrho, but > for US PsPs usually ecutrho is 10-12 times of ecutwfc. What you mean is for > norm-conserving PsPs. > > Bests, > Eyvaz. > > > ------------------------------------------------------------------- > > > Prof. Eyvaz Isaev, > > > Theoretical Physics Department, Moscow State Institute > > of Steel & Alloys, > > > Russia, > > > Department of Physics, Chemistry, and Biology (IFM), > > Linkoping University, > > > Sweden > > > Condensed Matter Theory Group, Uppsala University, > > Sweden > > > Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, > > eyvaz_isaev at yahoo.com > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081015/414cb8cd/attachment.htm
