Dear Hania, As it was discussed many times in the forum, you can mix any pseudopotential with the same exchange-correlation functional. But in this particular case the choice of the energy cutoff is dictated by NCPsP, as you mix USPP and NCPsP which requires higher cutoff energy. I guess you have to perform some tests regarding ecutwfc and ecutrho keeping in mind that NCPsPs are "harder" compared with USPP (for which ecutwfc~30Ry), and at the same time USPP requires ecutrho~(8-12)*ecutwfc. 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 --- On Tue, 10/21/08, hania djani-ait aissa <djaithania at hotmail.com> wrote: > From: hania djani-ait aissa <djaithania at hotmail.com> > Subject: [Pw_forum] about pseudopotentials > To: pw_forum at pwscf.org > Date: Tuesday, October 21, 2008, 3:08 PM > dears, > can we use for the same structure but for differents atoms > USPP and BHS pseudopotentials (Ecut regarding BHS and rhocut > regarding USPP)? If no, can someone provide me ultrasoft > pseudo for W in LDA approximation? > thanks a lot > > Hania djani > PHD student, > center for developement of advanced technologies (CDTA) > Algiers, Algeria > _________________________________________________________________ > D?couvrez Windows Live Spaces et cr?ez votre site Web > perso en quelques clics ! > http://spaces.live.com/signup.aspx_______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
