[Wien] How to force a particular charge state

[Laurence Marks]

With respect to your questions, you cannot ensure that the electron is
removed from Co or which atom it is removed from.

To expand, DFT is normally a ground state model, and occupies the
lowest energy states. Therefore only if a specific Co+3 is part of the
ground state will a normal calculation find it. If you use an atomic
orbital method then this can be done but not in WIen2k, and if you
want a core hole then this can be done in Wien2k.

If you have the time and energy there might be a method but it would
not be simple and I don't know if it would work as I've never tried
it. What you could try is a semicore calculation where you specify
APW+lo for one target atom only and push all the other atoms out of
reach with a high linearization energies. This would be coupled with a
non-semicore calculation for the other atoms/states. If you are
feeling adventurous I would be prepared to try and help a little, but
you will need to put a lot of effort in (but it might be worthwhile).

On Sun, Apr 14, 2013 at 6:32 AM, devendranegi at jncasr.ac.in
<devendranegi at jncasr.ac.in> wrote:
> 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.rocquefelte at cnrs-imn.fr>
> To: "A Mailing list for WIEN2k users" <wien at 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, dileep at 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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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi