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<div class="moz-cite-prefix">You should first check where are the
Co(d) states in the DOS. <br>
If the Co(d) states are at the Fermi level, you simply have to do
the following:<br>
<br>
1. Remove one electron in the case.in2(c) file (line 2 / column 2)<br>
<br>
2. Add a background charge "-1" in the mixer in order to have
charge neutrality (line 1 / column 2)<br>
<br>
------------------ top of file: case.inm --------------------<br>
MSEC3 <big>-1.d0</big> YES (PRATT/MSEC1/3/MSR1/a bg charge (+1
for additional e), NORM<br>
0.2 MIXING GREED<br>
1.0 1.0 Not used, retained for compatibility only<br>
999 8 nbroyd nuse<br>
------------------- bottom of file ------------------------<br>
<br>
After the scf calculation, check the DOS and partial charges to
insure that you have stabilized the Co(3+) charged state. <br>
<br>
Best Regards<br>
<br>
Xavier<br>
<br>
<br>
<br>
<br>
Le 3/2/2013 8:45 AM, <a class="moz-txt-link-abbreviated" href="mailto:dileep@jncasr.ac.in">dileep@jncasr.ac.in</a> a écrit :<br>
</div>
<blockquote
cite="mid:1851958052.104065.1362210309566.JavaMail.root@jncasr.ac.in"
type="cite">
<pre wrap="">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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