hello i am doing magnetization calculation for Ni. i am using GGA Ni.pbe-nd-rrkjus.UPF as well as LDA Ni.pz-nd-rrkjus.UPF . I am not getting any consistent value ot total magnetization. it changes with different K -points. for some K points it shows some transition and for some it shows a constant values.
On Sat, Jan 16, 2010 at 7:24 AM, <vtmtrinh at caltech.edu> wrote: > Dear Paolo, > > Thank you! From your experience, for Mn-based which DFT is the best to be > used? > > Trinh > > > vtmtrinh at caltech.edu wrote: > > > >> 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. > > > > gradient-corrected functionals have just a small overhead wrt LDA. > > They don't do miracles either : Mn-based systems may or may not > > be well described by plain (i.e. gradient-corrected) DFT > > > > P. > > -- > > Paolo Giannozzi, Democritos and University of Udine, Italy > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100116/2f9d0e0b/attachment.htm