<div dir="ltr"><div class="gmail_default" style="color:#000000">Dear Gavin Abo,</div><div class="gmail_default" style="color:#000000">Thank you very much for your replay.</div><div class="gmail_default" style="color:#000000"><br></div><div class="gmail_default" style="color:#000000">I am using WIEN2k_18.2 (Release 17/7/2018). </div><div class="gmail_default" style="color:#000000"><br></div><div class="gmail_default" style="color:#000000">From the grep command the system is symmorphic. The out of the "grep PGBSYM *" is given below.</div><div class="gmail_default" style="color:#000000"><br></div><div class="gmail_default" style="color:#000000">FM.outputs: PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = 12<br>FM.outputs: PGBSYM: SPACE GROUP IS SYMMORPHIC<br>FM.outputs: PGBSYM: SPACE GROUP CONTAINS INVERSION<br></div><div class="gmail_default" style="color:#000000"><br></div><div class="gmail_default" style="color:#000000">For this system i am trying to get the parity values at different high symmetry points. So, case.outputirup and case.outputirdn files are important to me. </div><div class="gmail_default" style="color:#000000"><br></div><div class="gmail_default" style="color:#000000">Please let me know how to overcome the issue.</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"><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Oct 14, 2019 at 6:55 PM Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div bgcolor="#FFFFFF">
<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 href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19016.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19016.html</a><br>
<div>[2]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08217.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08217.html</a></div>
<div>[3]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14670.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14670.html</a><br>
</div>
<div>[4]
<a href="http://susi.theochem.tuwien.ac.at/reg_user/limitations/" target="_blank">http://susi.theochem.tuwien.ac.at/reg_user/limitations/</a><br>
</div>
<div>[5]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12811.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12811.html</a><br>
</div>
<div>[6]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18527.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18527.html</a></div>
<div><br>
</div>
<div>On 10/14/2019 6:30 AM, Peram sreenivasa
reddy wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div class="gmail_default" style="color:rgb(0,0,0)">Dear Wien2k,</div>
<div class="gmail_default" style="color:rgb(0,0,0)"><br>
</div>
<div class="gmail_default" style="color:rgb(0,0,0)">Recently i am
facing an error while running x irrep -up and x irrep -dn
commands.</div>
<div class="gmail_default" style="color:rgb(0,0,0)">The error is
"rotkv: cannot find (k+K)inv(Ri)"</div>
<div class="gmail_default" style="color:rgb(0,0,0)"><br>
</div>
<div class="gmail_default" style="color:rgb(0,0,0)">The SCF is
completed quite well. But facing problem to get the band
structure.</div>
<div class="gmail_default" style="color:rgb(0,0,0)"><br>
</div>
<div class="gmail_default" style="color:rgb(0,0,0)">The upirrep.def
file is showing as below</div>
<div class="gmail_default" style="color:rgb(0,0,0)"><br>
</div>
<div class="gmail_default" style="color:rgb(0,0,0)">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:rgb(0,0,0)"><br>
</div>
<div class="gmail_default" style="color:rgb(0,0,0)"><br>
</div>
<div class="gmail_default" style="color:rgb(0,0,0)">Please give any
suggestions to rectify the problem.</div>
<div class="gmail_default" style="color:rgb(0,0,0)"><br>
</div>
<div class="gmail_default" style="color:rgb(0,0,0)">Thanking you.</div>
<div class="gmail_default" style="color:rgb(0,0,0)"><br>
</div>
<div class="gmail_default" style="color:rgb(0,0,0)">P. V.
Sreenivasa Reddy,</div>
<div class="gmail_default" style="color:rgb(0,0,0)">NCKU, Taiwan. <br>
</div>
</div>
</blockquote>
<blockquote type="cite"></blockquote>
</div>
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