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 >