[Wien] Partial DOS calculations in Cmcm space group

[Zsolt Rak]

Thank you Hua Wu, it seems that my problem was related to the local rotation 
matrices.
Zsolt

On Monday 06 March 2006 02:53 pm, Hua Wu wrote:
> 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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