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<p class="MsoPlainText">Dear WIEN2K Community,<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText">It would be helpful if someone could please help me with the following as I am using up too much time in doing serial calculation as the TELNES is not working in parallel mode. In serial mode, everything is working fine.
<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText">In parallel mode, SCF runs well, Optic package runs well (version 21.1). But when I run x qtl -p -telnes (from w2web), I get the following error<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText">running QTL in parallel mode<o:p></o:p></p>
<p class="MsoPlainText">calculating QTL's from parallel vectors<o:p></o:p></p>
<p class="MsoPlainText">so: Undefined variable.<o:p></o:p></p>
<p class="MsoPlainText">0.035u 0.043s 0:00.09 77.7% 0+0k 0+24io 0pf+0w<o:p></o:p></p>
<p class="MsoPlainText">error: command /home/WIEN2k/WIEN2k/qtlpara qtl.def failed<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText">I checked the forum too and found the following suitable threads. Looks like everything is fine with my files (maybe something I am unable to spot)<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText"><a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2021-May/031757.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2021-May/031757.html</a> (the thread looks incomplete)<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText"><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21125.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21125.html</a> (I should check set so in the qtlpara_lapw and also run
<span style="font-size:10.5pt;font-family:"Helvetica",sans-serif;color:black;background:white">
x lapw2 -fermi (-p)? I am asking because I use the w2web and in that there is no x lapw2 -fermi (-p) in the TELNES pack, there is one in Optics, which once I tried first and then ran TELNES but the same error happened</span>)<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText"><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20660.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20660.html</a> (vec2old_lapw -p -local $so -$updn is already mentioned in the qtlpara_lapw
file in the root folder)<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText">I have attached some of the relevant files. Please let me know if you need more information.
<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoNormal">It would be helpful if you could kindly guide me on the right track.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thank you and with regards, <o:p></o:p></p>
<p class="MsoNormal">Pranjal Nandi<o:p></o:p></p>
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