[Wien] Magnetic Moment of Nonmagnetic Atom

[Stefaan Cottenier]

> Just to be complete, hoping not to add confusion. In 'real world' C 
>isolated atom is diamagnetic. That is found when applying the 
>Russel-Saunders coupling (two Hund's rules + spin orbit coupling). 
>That's not possible to reach this diamagnetic ground state with a 
>single-electron approach.
>  
>
Completely right, Thomas, of course. A free Carbon atom has a 3P_0 
ground state, hence S=1 (2S+1=3, S=1 corresponds to 2 mu_B spin moment), 
L=1 (whence P) and J -- which is the many-body 'sum' of L and S -- is 
zero. WIEN2k will correctly find that S=1, because it will find 
:MMTOT=2.000. If one would calculate the orbital magnetic moment (by 
lapwdm, 1-3), one would find -1.0 mu_B. This corresponds to one 
particular orientation of L with respect to S (antiparallelly aligned, 
due to the third Hund's rule), not to the true many-body ground state. 
Still, this is a better approximation to the ground state energy of the 
free carbon atom than taking e.g. a non-magnetic atom.

>A question : can someone help me to install Wien2k (ifc and mkl too) on 
>my Ubuntu 6.06 system ?
>  
>
Not me, I'm sorry ;-)

Stefaan


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