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<p>My notes on that error are below. Feel free to correct or
improve above them.</p>
<p>Kind Regards,<br>
<br>
Gavin</p>
<p>WIEN2k user<br>
</p>
<p>QTL-B Error Notes<br>
</p>
<p>---------------------------------------------------------------------------------------------------------<br>
</p>
<p>Not always but a lot (99% ??) of the time QTL-B errors are due to
a bad struct file. One possibility is wrong space group structure
setting. WIEN2k tends to only accept the crystal setting that
sgroup uses [1]. Another possibility could be the repeating
decimal (e.g., 1/3) issue [2]. Potentially another cause could be
a RMT issue [3].<br>
<br>
The WIEN2k FAQ has a page that has guidance on resolving the QTL-B
error at [4].<br>
<br>
The FAQ page at [5] gives some advice if the QTL-B is happening
after a few iterations.<br>
<br>
You might also find the QTL-B error being related to ghostbands
errors. If that is the case, troubleshooting of ghostbands are
described in section "12.1 Ghost bands" on page 254 of the WIEN2k
21.1 usersguide [6].<br>
<br>
The meaning of QTL is given the mailing list post at [7].<br>
<br>
Also, search the mailing list for other solutions that resolved
QTL-B related errors. For example, a proper case.inst seemed to
resolve one recently in the mailing list [8].</p>
<p>[1]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08148.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08148.html</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18997.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18997.html</a><br>
[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16806.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16806.html</a><br>
[4] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html">http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html</a><br>
[5] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/faq/scf.html">http://susi.theochem.tuwien.ac.at/reg_user/faq/scf.html</a><br>
[6] <a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf">http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a><br>
[7]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13577.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13577.html</a><br>
[8]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21748.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21748.html</a><br>
</p>
<div class="moz-cite-prefix">On 6/28/2022 11:46 PM, Peeyush Kumar
Kamlesh wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CA+o1xQcey5WioKEUp5HSs2mCSTEgQ+yzrUrDGpEOLZqZccGgJA@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">Dear Users,
<div>Greetings!<br>
<div>I am using WIEN2k_19.1. I am running perovskite material
of space group 225(Fm-3m) with 10000 k-point and cutoff
energy -7.0 Ry. I used RMT reduction 5% but I am getting the
following error during running scf calculations.<br>
<div>__________________________________</div>
<div>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">hup: Command not found.</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW0 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW1 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW1 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW1 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW1 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW2 - FERMI; weights
written</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW2 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW2 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW2 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW2 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">SUMPARA END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">CORE
END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">MIXER END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">ec cc and fc_conv 0 0 1</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">in cycle 2 ETEST: 0
CTEST: 0</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">hup: Command not found.</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW0 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW1 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW1 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW1 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW1 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW2 - FERMI; weights
written</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW2 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW2 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW2 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW2 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">SUMPARA END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">CORE
END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">MIXER END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">ec cc and fc_conv 0 0 1</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">in cycle 3 ETEST: 0
CTEST: 0</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">hup: Command not found.</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW0 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW1 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW1 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW1 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW1 END</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">LAPW2 - FERMI; weights
written</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">L2main - QTL-B Error</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">L2main - QTL-B Error</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">L2main - QTL-B Error</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">L2main - QTL-B Error</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">cp: cannot stat
'.in.tmp': No such
file or directory</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
0.0001pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN"> </span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in
14.15pt;font-size:10pt;font-family:"Liberation
Mono""><span lang="EN-IN">> stop error</span></p>
<p class="MsoNormal" style="margin:0in 0in
0.0001pt;font-size:12pt;font-family:"Liberation
Serif","serif""><span lang="EN-IN"> ______________</span></p>
<p class="MsoNormal" style="margin:0in 0in
0.0001pt;font-size:12pt;font-family:"Liberation
Serif","serif""><span lang="EN-IN">Kindly
help!</span></p>
</div>
</div>
</div>
</div>
</blockquote>
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