[Wien] K point changed with Spin-orbital coupling.

[Peter Blaha]

> Hm..., maybe this one could be an example :
>
> 6p states in lanthanides are rather strongly bound (-2.5 Ry) but not fully
> confined within Rmt. They show a strong efg, induced by the 4f-efg.
> Examination of the DOS (*) inside and outside the muffin tin sphere could
> show how much the 'inner part' of the 6p contributes to this induced efg
> compared to the 'outer part' (interstitial part). This is possible here
> because the 6p peaks are completely separated from any other state. Of
> course one needs the interstitial p-DOS for such an analysis. And because
> these heavy lanthanides are done with SO, one would wish to be able to
> calculate a meaningful interstitial DOS, also with SO.

Hm... I'm sorry, I don't quite see the point. I would eventually plot the
p-xy, pz splitted DOS, but the interstitial DOS?? This "outer-part" cannot
be analysed according to pxy or pz anyway. How much "charge" is outside
spheres I get from the partial charges, where the 6p states may only have
5.x electrons inside the sphere.

Anyway, I'll add a note in the UG (TETRA). Please note, there is one feature,
that for SO + spin-polarized calc. the total spin-up/dn DOS is stored in
the NAT+1 (=interstital) place.

PS: You can always plot an intersttial DOS by subracting all atomic partial
DOS from the total DOS.

                                      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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