[Wien] Magnetic Moment of Nonmagnetic Atom

[Rocquefelte]

Dear Konstantin,

The electronic configuration of a carbon atom is 1s2 2s2 2p2, meaning 
that the 2p orbital is not fully occupy. By respecting the Hund's rule, 
you should have 2 electrons in spin up configuration in the 2p orbital. 
For this reason, an atomic calculation based on the carbon element 
should lead to a non-zero difference between spin up and down density. 
As a consequence, Wien2k output will give you a magnetic moment that 
only reflects the spin state of the carbon atom. This magnetic moment is 
an atomic moment nothing else. It seems that you are making a confusion 
between atomic magnetic moment and long range magnetism. Hope that this 
answer will be helpful.

Regards

Xavier Rocquefelte



Konstantin Nefedev a écrit :
> Dear Stefaan,
>  
> How is possible that for nonmagnetic single isolated atom of Carbon I 
> have
>  
> MAGNETIC MOMENTS OF MIXED CHARGE DENSITY
> :/*MMINT: MAGNETIC MOMENT IN INTERSTITIAL =    0.56850
> /*:*MMI001: MAGNETIC MOMENT IN SPHERE   1    =    0.95199
> *:*MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =    1.52049
> *
> ???
>  
> >That means the -1.96 Ry is the 2s, and -0.218 is the 2p. From your
> >output, it can be seen you did a  non-spin-polarized calculation (which
> >is wrong!), then both eigenvalues are doubly occupied, and you do have
> >indeed 2s^2 2p^2, with the 2p eigenvalue equal to the Fermi energy.
>
> >The FAQ clearly mentions that free atom calculations should be done
> >spin-polarized (you will see this will lower the energy compared to your
> >non-spin-polarized :ENE).
>
> >Stefaan
>
> I have used for nonmagnetic isolated atom of C the spin polarized 
> calculations (in agreement with your recommendations and  FAQ) ,
> and of course now I have magnetic moment of the nonmagnetic atom!!!
>  
> From band structure I can be seen that for spin up and for spin down 
> there is different energy flat levels for 2s and 2p, that is 
> properties of magnetic materials.
>  
> Could you please say what do you think about this?
>  
> Regards,
> Konstantin
>  
>  
>  
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