subject:"\[Wien\] bad labeling for ISPLIT=\-2\?"

Re: [Wien] bad labeling for ISPLIT=-2?

2016-12-17 Thread 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"

[Wien] bad labeling for ISPLIT=-2?

2016-12-16 Thread 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 en