[Wien] How to force a particular charge state

[Rocquefelte]

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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> Wien at zeus.theochem.tuwien.ac.at
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>

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