Thank you dear Paolo for the reference you provided me. On Sat, Oct 17, 2009 at 4:07 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:
> > On Oct 17, 2009, at 11:31 , udayagiri sai babu wrote: > > > I am calculated the cohesive energy of Cr using the pseudopotential > > Cr.pbe-sp-van.UPF. I got is 3.63 ev/atom as the cohesive energy > > where as the experimental value is 4.1 ev/atom. As i know the GGA > > pseudopotential should overestimate the cohesive energy value > > should it? LDA overestimates, GGA not necessarily so. > > The cohesive energy of Cr has been already calculated by many authors, > for sure. You may want to have a look at what other people have done > before you. For instance, here: > http://dare.ubvu.vu.nl/bitstream/1871/9949/1/B4.pdf > (found in 5' of google search). They get 3.58eV for Becke-Perdew, > 3.80eV for Perdew-Wang. So 3.63eV for PBE after all is not that bad. > > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- U.Saibabu PhD student, Deformation mechanisms modeling group, Materials engineering department, IISc Bangalore, India. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091021/7dbda4e4/attachment.htm
