[Wien] How to force a particular charge state

[devendranegi at jncasr.ac.in]

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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