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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