[Wien] Regarding to spin polarized and nonspin polarized calculation by WIEN2k

[Martin Pieper]

This has been discussed before so I might get it almost right:


>Does the non spin polarized calculation
>by WIEN2k here mean paramagnetic? 
>  
>
No, without spin polarization the spin will be compensated for all 
states - no paramagnetism

> can we get out which direction
>the
>moment or spin of Fe atom points to after I finish
>the
>spin polarized calculation? 
>
If you do not allowe for LS-coupling no direction of the spin is 
preferred - S does not couple to the lattice.

>or say, what's the easy
>axis for bcc Fe obtained by this software?
>  
>
If you include Spin-Orbit coupling you set the orientation of the moment 
and get a total energy. Change the direction and you get another energy. 
The direction with the smallest energy is the easy axis.

I hope this is correct and helps

Martin