[Wien] spin-up and spin-down electrons

[liuzw03 at st.lzu.edu.cn]

Dear Prof. Blaha,
I think I still have trouble to understand that. Why the UP and DOWN electrons
have the same description? The case.inst file at page 73 in UG was enclosed.

ZINC
Ne 6 (inert gas, # OF VALENCE ORBITALS not counting spin)
3,-1,1.0 N 3S UP
3,-1,1.0 N 3S DN----------------???????Why this line is describing 3S DN
electrons? It is same as the upper line!
3,-2,2.0 N 3P UP
3,-2,2.0 N 3P DN
3, 1,1.0 N 3P*UP
3, 1,1.0 N 3P*DN
3,-3,3.0 P 3D UP
3,-3,3.0 P 3D DN
3, 2,2.0 P 3D*UP
3, 2,2.0 P 3D*DN
4,-1,1.0 P 4S UP
4,-1,1.0 P 4S DN
**** END OF Input
**** END OF Input


Thank you.

>
>Your considerations are basically correct. WIEN2k uses a 
> "non-spinpolarized" input, and does basically two independend calculations 
> for spin-up and dn, which differ because one specifies different 
> occupations for them.
> 


Best wishes,
Zaiwen