> I have the same problem(core leakage with MT sphere) till now. I tried > with -10 Ry core-valance energy. > > Pls explain me dentally about this part There is a detailed example at the wien2k website, sec. 7.1.2 of this document: http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf Stefaan