Dear Paolp, The reason why I am thinking of LDA, since my unit cell includes more than 200 atoms of 3 different elements (Mn, Ba, and Sb). From your advise, I think will switch to PBE.
Thank you very much, Trinh > > On Jan 13, 2010, at 23:30 , vtmtrinh at caltech.edu wrote: > >> I misunderstood the email discussed in the forum > > and I misunderstood your email. What are you interested in? > a LDA PP for Mn? I think it is a very bad idea to use LDA in > with Mn. Anyway the link works again > > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >