[Wien] bad labeling for ISPLIT=-2?

[Peter Blaha]

Could it be that you have a local rotation matrix with 45 degree rotation ?

Am 16.12.2016 um 12:05 schrieb Pavel Ondračka:
> Dear Wien2k mailing list,
>
> is it possible that the there are switched dxy and dx2y2 components for
> ISPLIT=-2?
> The case.qtl shows "tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3"
> However when I use this to check the splitting of d orbitals in
> octahedral crystal field I get actually the dx2y2 at low energy and dxy
> at high energy (the dz2 and dxz+dyz are as expected).
> Also the manual shows the ordering as "d-z2, d-x2y2, d-xy, (d-xz,d-yz)"
> so I believe the ordering of the components as written in the case.qtl
> field is wrong.
> BTW this is with the 16 version.
>
> Best regards
> Pavel
>
>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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