[Wien] bad labeling for ISPLIT=-2?

Pavel Ondračka pavel.ondracka at email.cz
Fri Dec 16 12:05:55 CET 2016


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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