Dear Dr. Uday, The article by Madsen and Novak "Calculating the effective U in APW methods. NiO" might help you. All the best, R.K.Thapa Mizoram University ============ On Fri, Aug 27, 2010 at 9:47 PM, <puday at iitk.ac.in> wrote:
> Dear WIEN2K user, > > How one can find out the values of on-site Coulomb repulsion(Hubbard U > )and atomic-orbital intra-exchange energy J (Hund?s parameter) for an atom > in a compound using LSDA+U calculation? > Is there any systematic process?Please suggest me. > > > Regards, > Uday Paramanik > Dept. of Physics > IIT, Kanpur > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100828/e5964b12/attachment.htm>
