[Wien] Plot bandstructure error!!!

[Peter Blaha]

Hi, 
Please send to my private email (in gzipped form)

case.spaghetti_ps
case.outputso
cast.struct
case.insp

Regards

> Thanks.
> My calculation contains 22 atoms with a P1 space group. After scf, I just
> followed the basic steps to calculate band. I inserted the EF and changed
> the E-window in case.insp file, then ran x spaghetti -c -so. I clicked the
> "plot band structure" button, and I can't see the fig, just a red cross
> image. I downloaded the hardcopy in postscript format then open it with
> acrobat distiller (I can't open it with gv either), the error information is
> this:
> 
> %%[ Warning: Times-Roman not found, using Font Substitution. Font cannot be
> embedded. ]%%
> %%[ Error: stackoverflow; OffendingCommand: 0.2 ]%%
> 
> Stack:
> [0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
> 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
> 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
> 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
> 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0.....
> I can see the case.spaghetti_ps file. It is not empty and there is a
> "showpage" in the last line. But the last part of this file is all zero like
> this:
> " .........
>  .........
> 0.0 c13
> 0.0 c14
> 0.0 c15
> 0.0 c16
> 0.0 c17
> 0.0 c18
> stroke
> showpage "
> btw. the error files are all empty.
> So what's the reason for this problem? Any suggestions will be appreciated.
>  Best wished! Arin
> 
>  2005/11/9, Peter Blaha <pblaha at theochem.tuwien.ac.at>:
> >
> > We can't hardly give any suggestions, when you do not provide details.
> >
> > > > > k-path with xcrysden, then calculated the band structure:
> > > > > x lapw1 -c -band
> > > > > x lapwso -c
> > > > > x spaghetti -so -c
> >
> > These steps look basically ok. If there was no error message, it should
> > have
> > produced a file case.spaghetti_ps
> > Have you looked into that file ? Is it empty ? does it have a "showpage"
> > in the
> > last line ?
> > Did you change anything in the case.insp file (besides putting the correct
> > EF)?
> > What means "cannot plot bandstructure" ?
> >
> > have you tried gv case.spaghetti_ps ?
> > Do you get any error message ?
> >
> > More than 850 other users seem to have no problems.
> >
> >
> >
> > > I didn't ran irrep.
> > > I just followed the steps: lapw1, lapwso, then edited the case.inspfile,
> > > 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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> > > >
> > >
> >
> >
> > 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/
> > --------------------------------------------------------------------------
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
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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/
--------------------------------------------------------------------------