[Wien] Partial DOS calculations in Cmcm space group

[Hua Wu]

Check your *.struct file to see whether your question
arises from local rotation matrix. -- H. Wu

On Tuesday 07 March 2006 19:45, Zsolt Rak wrote:
> Dear wien2k users,
>
> I'm doing calculations on RETe3 compounds (RE = La, Gd, Lu),
> with orthorhombic lattice, belonging to Cmcm space group. The
> lattice consists of square planar Te sheets and corrugated
> RETe slabs. The crystallographic b-axis is the long axis and
> it is perpendicular to the Te sheets, therefore I would expect
> that the partial Px and Pz DOS of the Te atoms situated in the
> sqaure planar sheets to be about the same. My results show
> that Px and Py are very similar, which I don't understand.
> Please let me know if you have any suggestions.
>
> Thanks,
> Zsolt
>
>
>
>
>
>
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