Dear Wien2k users and Prof. Blaha, I am working on a "Ce" based magnetic system. I tried to do LSDA+U with different values of U from 0 to 6 eV for Ce-4f sate. U=0 eV gives the minimum energy and total energy for the system increases as we increase U value. Also the DOS for Ce-4f keeps on shifting with increasing U. My question is how to choose a correct U value for a system when a spectroscopic data is missing? Any help will be appreciated.
Regards, Uday Dept. of Physics IIT Kanpur _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
