If I remember correctly, for Si, LDA gives a larger lattice constant than experiment (I am not sure). As far as I know, it is not guaranteed that LDA should always underestimates lattice parameters.
Javad Hashemifar On Mon, Jul 13, 2009 at 5:27 PM, Bipul Rakshit <bipulrr at gmail.com> 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 > > -- > Bipul Rakshit > Research Fellow, > Barkatullah University, > Bhopal 462026, > MP, India > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ====================================== Seyed Javad Hashemifar Physics Department, Isfahan University of Technology 84156-83111 Isfahan, Iran Tel: +98 311 391 2375 Fax:+98 311 3912376 Email: hashemifar at cc.iut.ac.ir Homepage: http://hashemifar.iut.ac.ir --------------------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090713/4c0accfb/attachment.htm
