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<p>I can only suggest to update to the latest version.</p>
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<div class="moz-cite-prefix">Am 10.03.2024 um 14:11 schrieb Pranjal
Nandi:<br>
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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"
moz-do-not-send="true" class="moz-txt-link-freetext">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"
moz-do-not-send="true" class="moz-txt-link-freetext">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"
moz-do-not-send="true" class="moz-txt-link-freetext">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>
</div>
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