You should first check where are the Co(d) states in the DOS. If the Co(d) states are at the Fermi level, you simply have to do the following:
1. Remove one electron in the case.in2(c) file (line 2 / column 2) 2. Add a background charge "-1" in the mixer in order to have charge neutrality (line 1 / column 2) ------------------ top of file: case.inm -------------------- MSEC3 -1.d0 YES (PRATT/MSEC1/3/MSR1/a bg charge (+1 for additional e), NORM 0.2 MIXING GREED 1.0 1.0 Not used, retained for compatibility only 999 8 nbroyd nuse ------------------- bottom of file ------------------------ After the scf calculation, check the DOS and partial charges to insure that you have stabilized the Co(3+) charged state. Best Regards Xavier Le 3/2/2013 8:45 AM, dileep at jncasr.ac.in a ?crit : > Hello users, > > In Wien2k I want to study Co doped ZnO and I want to force the Co atom to be > in the Co3+ charged state instead of Co2+ and run the scf. How will I do that? > > -Thanks > Dileep Krishnan > c/O Dr. Ranjan Datta, > ICMS, JNCASR, > Jakkur, Bangalore. > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130302/7642534b/attachment.htm>