[Wien] Magnetic Moment of Nonmagnetic Atom

[José Mestnik Filho]

Dear Stefaan,
I have been watching this very interesting discussion and I found myself 
that you brought me a bee in my mind. What would be "true many-body 
ground state" for this isolated C atom?
Regards,
Jose


Stefaan Cottenier wrote:

>>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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