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<p>When I implemented Prof. Blaha's fix put into WIEN2k 21.1, I took it as given at:</p>
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<p><a class="moz-txt-link-freetext" 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></p>
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<p>The "so: Undefined variable" suggests I may have been missing something which Prof. Blaha may have had his personal file when he tested the change to qtlpara_lapw that never made it into WIEN2k 21.1.<br>
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<p>It might be that "set so" needs added, similar to lapw2para_lapw, near the top of the qtlpara_lapw file like:</p>
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set sc<br>
<font color="#ff0000">set so # semicore-switch</font><br>
set cmplx</div>
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<p>You could maybe give that a try to see if it fixes the "so: Undefined variable" error. Though, it is also possible another error will reveal itself after that.</p>
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<div class="moz-cite-prefix">On 5/29/2021 9:02 AM, Laurence Marks wrote:</div>
<blockquote type="cite" cite="mid:CANkSMZBr2Gg9Azg12doPLL79L7fg0Rh1mTz0K=5QKio717-iqg@mail.gmail.com">
<div dir="auto">This might be a recent addition if "-1" in the def, I will leave it to Peter..<br>
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<div data-smartmail="gmail_signature">---<br>
Prof Laurence Marks<br>
"Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Györgyi<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div>
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<div dir="ltr" class="gmail_attr">On Sat, May 29, 2021, 09:43 Hamza Bouafia <<a href="mailto:hamza.bfa@gmail.com">hamza.bfa@gmail.com</a>> wrote:<br>
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<div dir="ltr">Dear Prof. L. Marks,
<div>I carried out several tests and I noticed that the program crach only in parallel mode, and here is the error message obtained after:<br>
x lapw1 -p<br>
x qtl -p</div>
<div>############# error message</div>
<div>running QTL in parallel mode<br>
calculating QTL's from parallel vectors<br>
so: Undefined variable.<br>
0.014u 0.022s 0:00.02 150.0% 0+0k 0+24io 0pf+0w<br>
error: command /home/job/Wien2k/qtlpara -c qtl.def failed</div>
<div>############<br>
i think the error is in qtlpara file and not qtl program.<br>
in attached file you find the error and def files<br>
for the version, of course, it's 21.1<br>
for my previous message, I ask you to ignore it because the error was obvious because I launched x qtl after a parallel calculation of lapw1<br>
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<div>Sincerely </div>
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<div dir="ltr" class="gmail_attr">Le sam. 29 mai 2021 à 14:24, Laurence Marks <<a href="mailto:laurence.marks@gmail.com" target="_blank" rel="noreferrer">laurence.marks@gmail.com</a>> a écrit :<br>
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<div dir="auto">Before Peter asks, is this 21.1 & what is in qtl.def ?<br>
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<div>---<br>
Prof Laurence Marks<br>
"Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Györgyi<br>
<a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a></div>
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<div dir="ltr" class="gmail_attr">On Sat, May 29, 2021, 07:19 Hamza Bouafia <<a href="mailto:hamza.bfa@gmail.com" target="_blank" rel="noreferrer">hamza.bfa@gmail.com</a>> wrote:<br>
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<span lang="EN-US">Dear Prof. P. Blaha,</span></p>
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<span lang="EN-US">I think there is a bug in qtl program (x qtl) for non-magnetic calculations, it is trying to open case.vectordn file instead of case.vector.</span></p>
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<span lang="EN-US">The error message in qtl.error file :</span></p>
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<span lang="EN-US">'QTL' - can't open unit: 10
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<span lang="EN-US"> 'QTL' - filename: ./CuInS2.vectordn
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<span lang="EN-US"> 'QTL' - status: unknown form: unformatted </span></p>
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Sincerely </p>
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H.BOUAFIA</p>
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