[Wien] How to apply antiferromagnetic calculations on N atom
Stefaan Cottenier
Stefaan.Cottenier at fys.kuleuven.be
Thu Nov 16 12:40:27 CET 2006
> I am confused that nitrogen is 2s^2 2p^3. The
>3p electron number is odd.
>
>
>
What's wrong with that? See
http://www.webelements.com/webelements/elements/text/N/econ.html
>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.
>
>
This is wrong. You keep the same sign of the moment, only reduced its
magnitude. Read the explanations about lstart and case.inst in the
usersguide. The correct file with flipped moment is:
N
He 3 5
2,-1,1.0 N
2,-1,1.0 N
2, 1,0.0 N
2, 1,1.0 N
2,-2,0.0 N
2,-2,2.0 N
Stefaan
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