[Wien] mistake in ISPLIT=8 !!!

[Peter Blaha]

Are you sure that there is not a local rotation matrix in one case
rotating x,y by 45 degrees ? This would explain your "inconsistency".

> In my cases I have observed the following splitting in the DOS:
> ISPLIT=-2  tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> ISPLIT= 8  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
> but there is some theoretical inconsistency in the obtained results using these
> partial DOS and strangely this inconsistency can be removed by swapping DX2Y2
> and DXY for the case of ISPLIT=8
> Are you sure that the arrangement of partial orbitals for ISPLIT=8 is correct
> and consistent with the case.dosX files ??
> thanks in advance for your comments.
> Best regards,
> Javad Hashemifar
>
>
> =====
> -------------------------------------------------------------------------------
> Javad Hashemifar                                      phone : ++49-30-8413 4804
> Permanent : Physics Department, Isfahan University of Technology, Isfahan, Iran
> Current : Fritz-Haber-Institut der MPG, Faradayweg 4-6, D-14195 Berlin, Germany
> e-mails:  hashemi at fhi-berlin.mpg.de          &          hashemifar at ph.iut.ac.ir
> -------------------------------------------------------------------------------
>
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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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