<div>Thanks.</div>
<div>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:
</div>
<div>
<p>%%[ Warning: Times-Roman not found, using Font Substitution. Font cannot be embedded. ]%%<br>%%[ Error: stackoverflow; OffendingCommand: 0.2 ]%%</p>
<p>Stack:<br>[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<br>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<br>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<br>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<br>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.....</p></div>
<div>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:</div>
<div>" ......... </div>
<div> ......... <br> 0.0 c13 <br> 0.0 c14 <br> 0.0 c15 <br> 0.0 c16 <br> 0.0 c17 <br> 0.0 c18 <br> stroke<br> showpage "<br>btw. the error files are all empty.</div>
<div>So what's the reason for this problem? Any suggestions will be appreciated.</div>
<div> </div>
<div>Best wished! Arin </div>
<div> </div>
<div> </div>
<div><br> </div>
<div><span class="gmail_quote">2005/11/9, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>>:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">We can't hardly give any suggestions, when you do not provide details.<br><br>> > > k-path with xcrysden, then calculated the band structure:
<br>> > > x lapw1 -c -band<br>> > > x lapwso -c<br>> > > x spaghetti -so -c<br><br>These steps look basically ok. If there was no error message, it should have<br>produced a file case.spaghetti_ps
<br>Have you looked into that file ? Is it empty ? does it have a "showpage" in the<br>last line ?<br>Did you change anything in the case.insp file (besides putting the correct EF)?<br>What means "cannot plot bandstructure" ?
<br><br>have you tried gv case.spaghetti_ps ?<br>Do you get any error message ?<br><br>More than 850 other users seem to have no problems.<br><br><br><br>> I didn't ran irrep.<br>> I just followed the steps: lapw1, lapwso, then edited the
case.insp file,<br>> then spaghetti.<br>> I asked someone else before. They seemed to have the same question,<br>> especially for complex calculation with a lot of atoms.<br>> How can I fix this problem? Any suggestions?thanks
<br>><br>><br>> 2005/11/9, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>>:<br>> ><br>> > Could it be that you ran irrep before ?<br>> ><br>> > spaghetti will crash if you have an old
case.irrep file (one which does<br>> > not<br>> > fit to the current outputso file).<br>> ><br>> > remove any case.irrep* file and run spaghetti again.<br>> ><br>> > Any other message, when you run spaghetti ???
<br>> ><br>> > > I am doing a complex calculation with SO. After calculation, I selected<br>> > the<br>> > > k-path with xcrysden, then calculated the band structure:<br>> > > x lapw1 -c -band
<br>> > > x lapwso -c<br>> > > x spaghetti -so -c<br>> > > Finally I plotted the band structure, but it could not be displayed. I<br>> > > downloaded the .ps file and there was an error when I opened this file.
<br>> > I<br>> > > can see the eigenvalues in case.outputso file but can't plot the band<br>> > > structure.<br>> > > It is the newest version of wien2k. I remember when I used an old<br>> > version,
<br>> > > the band could not be plotted either, but sometimes I could open the .ps<br>> > > file to plot the band. Now I don't know what is the reason. Can anybody<br>> > give<br>> > > me a hint? Or this is a bug of the program? I appreciate your help!
<br>> > > Best Regards<br>> > > Arin<br>> > ><br>> ><br>> ><br>> > P.Blaha<br>> > --------------------------------------------------------------------------<br>> > Peter BLAHA,
Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>> > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>> > Email: <a href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/">
http://info.tuwien.ac.at/theochem/</a><br>> > --------------------------------------------------------------------------<br>> > _______________________________________________<br>> > Wien mailing list<br>
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</a><br>> ><br>><br><br><br> P.Blaha<br>--------------------------------------------------------------------------<br>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
<br>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>Email: <a href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/">http://info.tuwien.ac.at/theochem/
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