Hello Negi, did yu read (and understand) the response of Peter Blaha in this mailing list to your questions?
------------------------------------------------------------------------------------------------------------- date Mo 07:20 Thanks for your reply reg. Co+3 substitution in ZnO. But still I have some additional queries as following. 1) By removing an electron from case.in2c, how do I ensure that the electron removed is from the Co atom (and not from Zn). Do the scf-cycle and check (partial DOS), where the Zn states and the Co states are. 2) If there are more than one Co atom in the cell, how do I tag the Co+3 atom and differenciate it from the rest of Co+2 atoms? Again, first check what comes out. For a localized 3d TM impurity in an oxide you will need anyway GGA+U calculations. With GGA+U you can force certain states by constraining a particular density-matrix (case.dmatup/dn), x orb -up/dn, runsp -orbc In any case: I guess Co3+ in ZnO will only be generated if you have O-vacancies .... ------------------------------------------------------------------------------------ On Wed, 17 Apr 2013 10:05:04 +0530 (IST), devendran...@jncasr.ac.in wrote: > Dear wien2k users, > I am studying Co+2 and Co+3 substitution in ZnO. In > this context with xavier reply i have some additional > queries as following. > > (1)By removing an electron from case.in2c, how do I ensure that the > electron removed is from the Co atom (and not from Zn). > > 2) If there are more than one Co atom in the cell then how do i ensure > that which Co atom is going to be Co+3. > > > > > Thanks, > Negi > > > > > > > ----- Forwarded Message ----- > From: "Rocquefelte" <xavier.rocquefe...@cnrs-imn.fr> > To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> > Sent: Saturday, March 2, 2013 3:07:08 PM > Subject: Re: [Wien] How to force a particular charge state > > > > 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, dil...@jncasr.ac.in a écrit : > > > 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@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Dr. Martin Pieper Karl-Franzens University Experimentalphysik Universitätsplatz 5 A-8010 Graz Austria Tel. +43-316-380-8564 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html