[Wien] Plot bandstructure error!!!

[Arin]

I didn't ran irrep.
I just followed the steps: lapw1, lapwso, then edited the case.insp file,
then spaghetti.
I asked someone else before. They seemed to have the same question,
especially for complex calculation with a lot of atoms.
How can I fix this problem? Any suggestions?thanks


 2005/11/9, Peter Blaha <pblaha at theochem.tuwien.ac.at>:
>
> Could it be that you ran irrep before ?
>
> spaghetti will crash if you have an old case.irrep file (one which does
> not
> fit to the current outputso file).
>
> remove any case.irrep* file and run spaghetti again.
>
> Any other message, when you run spaghetti ???
>
> > I am doing a complex calculation with SO. After calculation, I selected
> the
> > k-path with xcrysden, then calculated the band structure:
> > x lapw1 -c -band
> > x lapwso -c
> > x spaghetti -so -c
> > Finally I plotted the band structure, but it could not be displayed. I
> > downloaded the .ps file and there was an error when I opened this file.
> I
> > can see the eigenvalues in case.outputso file but can't plot the band
> > structure.
> > It is the newest version of wien2k. I remember when I used an old
> version,
> > the band could not be plotted either, but sometimes I could open the .ps
> > file to plot the band. Now I don't know what is the reason. Can anybody
> give
> > me a hint? Or this is a bug of the program? I appreciate your help!
> > Best Regards
> > Arin
> >
>
>
> 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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