[Wien] [SPAM?] How to apply antiferromagnetic calculations on N atom

[Haiming Li]

Dear WIEN2k users，

   I am confused that nitrogen is 2s^2 2p^3. The
3p electron number is odd.

In WIEN2k, you can see in the case.inst files:

N
He 3 5
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,0.0  N
2,-2,2.0  N
2,-2,0.0  N

    I want to calculate the AFM of nitride. I
calculate the AFM to flip N like this:

N
He 3 5
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,0.0  N
2,-2,1.0  N
2,-2,1.0  N

    Is that OK? I wonder how to treat the single
2p electron.

    Thank you.  

    Best regards
                                       
                             Haiming Li
 				             2006-11-16 
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Haiming Li
Beijing Synchrotron Radiation Facility
Institute of High Energy Physics
Chinese Academy of Sciences
19 Yu Quan Lu, 100049 Beijing, P.R. China
Tel: +86 10 8823 3052 ； +86 135 8190 2824       
        
E-mail:lihm at ihep.ac.cn
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