[Wien] spin-up and spin-down electrons

[Peter Blaha]

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.

> Dear WIENers,
> Could someone tell me that how the eletrons are described in case.inst file?
> In the UG, I found that the UP and DOWN eletrons have same description. e.g. 3S UP
> and 3S DOWN electrons are both 3,-1,1.0, which means spin quantum number is +1.But
> I have a little difficulty to understand that. Why the max. occupation is 2?? It
> ought to be 1. How do we distingnish the spin UP and DOWN electrons? Not from spin
> quantum number s=+1 or -1? I know my thought is wrong. But I really could not
> understand that. I am waiting for your help!
>  
> 
> Thanks in advance.
> Best wishes 
> Zaiwen
> 
> 
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> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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