Dear Xavier,
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).
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?
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.
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