> The material is ferrimagnetic and we have include that magnetic > ordering by properly editing case.inst file. Yes we have not tried mbj > potential and that may be an > alternative. Our calculation is going on a system having 56 atoms/supercell > and it generally take around 80 iterations to converge for GGA+U > (ferrimagnetic) calculation. In > this regard do you think that mbj potential can be a better alternative for > our ferrimagnetic insulating system?
Yes. -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------
