[Wien] Plot bandstructure error!!!
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Nov 9 10:21:59 CET 2005
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
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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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