Simply edit case.inst and change the occupation until you get your desired occupation.
However, this does not guarantee that it will lead to the HS state. 2 better ways: For a FM solution simply use runfsm -m XX -orb and constrain the moment to your desired value. Once this step is done, continue with runsp and chack if the solution remains stable. Or edit case.dmatup/dn by hand so that it corresponds to your desired occupation. x orb -up/dn; than runsp -orbc and finally runsp -orb Am 12.10.2011 04:30, schrieb Yundi Quan: > In WIEN2k, to do ferromagnetic calculation, I need to specify the spin > configuration. However, there are only three options for each atom (-up, -dn, > -nm). In cases such as > Iron whose spin configuration can be either high-spin or low spin, how can I > know the initial spin is configured properly? I have this question because I > carried out a > ferromagnetic LSDA+U calculation for CaFeO3 and I got a 1.02 Bohr Magneton > for Fe. In experiment, Fe has a magnetic moment of 3 Bohr Magneton. I suspect > that the initial > spin split is not large enough so that my calculation finds a local minimum. > Due to crystal field splitting, the spin configuration of Fe is 3 t2g > electron +1 eg electron. > t2g, How should I specify the initial spin splitting so as to make it large > enough. > > > Yundi > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > 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: pblaha at theochem.tuwien.ac.at -----------------------------------------
