You should probably not do it. mBJ is a potential, not an energy functional.
Am 24.03.2013 22:09, schrieb Mouna Mesbahi:
hello user WIEN2k please I want to know how to calculate the elastic properties with mBJ potential thank you in advance cordially mouna Mesbahi _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: [email protected] ----------------------------------------- _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
