<div>I didn't ran irrep.</div>
<div>I just followed the steps: lapw1, lapwso, then edited the case.insp file, then spaghetti.</div>
<div>I asked someone else before. They seemed to have the same question, especially for complex calculation with a lot of atoms.</div>
<div>How can I fix this problem? Any suggestions?thanks</div>
<div><br><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">Could it be that you ran irrep before ?<br><br>spaghetti will crash if you have an old case.irrep file (one which does 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 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. 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 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 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/
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