[Wien] DOS with spin-orbit

[Peter Blaha]

You need the qtl-Program for that. Read the UG.

(In the new version comming soon, a new QTL-Program
by P.Novak will be included which has a much more
userfriendly input).

John Appleton schrieb:
> Dear users,
> I wish to ask a question concerning the
> density of states when SO is present.
> As is known, SO no longer makes spin
> a good quantum number yet WIEN2k allows
> the spin-up and spin-dn DOS to be computed
> when SO is present. In such a case how does
> one interpret spin-up and spin-dn DOS. For example,
> does spin-up DOS for p correspond to p_1/2 and
> spin-dn DOS for p correspond to p_3/2 ? If the answer
> is no, how does one compute the "actual" p_1/2 and
> p_3/2 DOS.
> Thanks
> 
> 
>  
>       
> 
> 
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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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