[Wien] spin density and charge density in spin polarized systems, may be a bug ?

[Peter Blaha]

When you do a standard charge density plot in WIEN for a spin polarized 
case, you will always get the spin-density (as default).

In order to calculate spin-up or dn densities seperately, you need to 
rename case.clmvaldn (or up) to something else (a file with this name 
must not be present).



> Recently I have studied magnetic systems using spin polarized calculation.
> When I calculate the charge density or spin density contours for spin up and
> spin down population. I find them the same. But when I calculate the
> electronic DOS for spin up and dow, they are different, which agree well with
> the physical interpretaion. I have not find in the litterature the
> interpreation to this result. 
> 
> Some one can hel me to understand the physical origin of this. I hoe that it
> is not a bug in the w2web presentation. 
> 
> best regards,
> 
> souraya
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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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