[Wien] mistake in ISPLIT=8 !!!

[Javad Hashemifar]

Thanks Prof. Blaha for the answer. Yes there is a local rotation by 45 degree
in one of the atoms and hence there is no inconsistency.
Regards,
Javad Hashemifar

--- Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at> wrote:
> 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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> >
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> 
>                                       P.Blaha
> --------------------------------------------------------------------------
> 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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