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<p>Is that error with WIEN2k 19.1 or with what version is the error
occurring? There was a degeneracy issue that was fixed that
existed in older versions [1].</p>
<p>When getting that error is the structure symmorphic or
non-symmporhic [2]?<br>
</p>
<p>There is likely a "rotkv: cannot find (k+K)inv(Ri)" and "All
k-vectors" block in the case.outputirup (and case.outputirdn) file
that might be helpful for troubleshooting that error.</p>
<p>The irrep program has some limitations [3-5].</p>
<p>If I recall correctly, irrep is optional and only needed if you
must have continuous lines in the band structure plot such that
case.irrep can be removed (rm case.irrep) [6].<br>
</p>
[1]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19016.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19016.html</a><br>
<div class="moz-cite-prefix">[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08217.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08217.html</a></div>
<div class="moz-cite-prefix">[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14670.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14670.html</a><br>
</div>
<div class="moz-cite-prefix">[4]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/limitations/">http://susi.theochem.tuwien.ac.at/reg_user/limitations/</a><br>
</div>
<div class="moz-cite-prefix">[5]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12811.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12811.html</a><br>
</div>
<div class="moz-cite-prefix">[6]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18527.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18527.html</a></div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 10/14/2019 6:30 AM, Peram sreenivasa
reddy wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAC0U+wWCxPfQkm1=9MAEVUk5Wy6xaAS7WNddPR4VCE8PKCujhw@mail.gmail.com">
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<div class="gmail_default" style="color:#000000">Dear Wien2k,</div>
<div class="gmail_default" style="color:#000000"><br>
</div>
<div class="gmail_default" style="color:#000000">Recently i am
facing an error while running x irrep -up and x irrep -dn
commands.</div>
<div class="gmail_default" style="color:#000000">The error is
"rotkv: cannot find (k+K)inv(Ri)"</div>
<div class="gmail_default" style="color:#000000"><br>
</div>
<div class="gmail_default" style="color:#000000">The SCF is
completed quite well. But facing problem to get the band
structure.</div>
<div class="gmail_default" style="color:#000000"><br>
</div>
<div class="gmail_default" style="color:#000000">The upirrep.def
file is showing as below</div>
<div class="gmail_default" style="color:#000000"><br>
</div>
<div class="gmail_default" style="color:#000000">5,
'FM.irrepup', 'unknown','formatted',0<br>
6, 'FM.outputirup', 'unknown','formatted',0<br>
9, './FM.vectordn', 'unknown', 'unformatted',9000<br>
10,'./FM.vectorup', 'old', 'unformatted',9000<br>
20,'FM.struct', 'old', 'formatted',0<br>
</div>
<div class="gmail_default" style="color:#000000"><br>
</div>
<div class="gmail_default" style="color:#000000"><br>
</div>
<div class="gmail_default" style="color:#000000">Please give any
suggestions to rectify the problem.</div>
<div class="gmail_default" style="color:#000000"><br>
</div>
<div class="gmail_default" style="color:#000000">Thanking you.</div>
<div class="gmail_default" style="color:#000000"><br>
</div>
<div class="gmail_default" style="color:#000000">P. V.
Sreenivasa Reddy,</div>
<div class="gmail_default" style="color:#000000">NCKU, Taiwan. <br>
</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:CAC0U+wWCxPfQkm1=9MAEVUk5Wy6xaAS7WNddPR4VCE8PKCujhw@mail.gmail.com"></blockquote>
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