Dear wien2k users, I wonder if someone has used LDA+U in Wien2k with U added for s or p orbitals? If yes, I would be grateful for any references and suggestions. Also, is it physically correct to apply LDA+U (SIC) method to s and p orbitals, or it can be used with d or f only? How to define U and obtain the reasonable values of U in this case?
I would appreciate any comment related to this matter. regards, Yurko -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD Student Henryk Niewodniczan`ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krako`w, Poland Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com