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<p>The WIEN2k version 21.1 has "x qtl -p" bugs. I used to have a
temporary qtlpara_lapw.patch and x_lapw.patch for that. However,
the patches have been replaced by the latest WIEN2k (version 23.2)
having the permanent fixes.</p>
<p>On the WIEN2k updates page [1], you should see the descriptions
about the qtl parallel calculation bug fixes:<br>
</p>
<p><b>VERSION_23.2</b>: 8.3.2023:</p>
<p>qtlpara_lapw: missing label "single" defined <br>
</p>
<p><b>VERSION_23</b>: 19.1.2023:</p>
<p>qtlpara_lapw: set so added<br>
</p>
<p>x_lapw:</p>
<ul>
<li>x qtl runs automatically "x lapw2 -fermi" first </li>
</ul>
<p>[1] <a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/updates/">http://www.wien2k.at/reg_user/updates/</a><br>
</p>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user<br>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 3/10/2024 7:11 AM, Pranjal Nandi
wrote:<br>
</div>
<blockquote type="cite"
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<div class="WordSection1">
<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>
<br>
<br>
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