[Wien] [SPAM?] How to apply antiferromagnetic calculations on N atom
Haiming Li
lhm at ustc.edu
Thu Nov 16 12:31:41 CET 2006
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
--------------
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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