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
