Dear Vicky, Thanks, for sharing your experience. (I guess you implied that you got different results for Ni when you used LDA and GGA-PBE).
Trinh > 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 >> > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >