Hi Bipul, This sort of question is hard to answer without more specifics. People who have worked on certain materials will be able to tell you what LDA/GGA think about the lattice constants, but AFAIK the over/underestimation by LDA/GGA are trends, not certainties.
Lex Kemper Department of Physics University of Florida Bipul Rakshit wrote: > Dear PWSCF users, > Generally LDA underestimate the lattice constant and GGA overestimate > it. But is it possible that for some materials, LDA also overestimate > the lattice constants, when compared with experimental value? > > regards >
