<div dir="auto">Thank you very much for your help. We will go through it and try accordingly.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Sep 21, 2019, 6:54 AM Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p>Have you read in the mailing list archive about the "not treated
with irrep" message? Example:
<a class="m_5966142610200386402moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08217.html" target="_blank" rel="noreferrer">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08217.html</a></p>
<p>Have you tried the latest WIEN2k version (19.1) instead of the
old 18.2? WIEN2k updates page [
<a class="m_5966142610200386402moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/" target="_blank" rel="noreferrer">http://susi.theochem.tuwien.ac.at/reg_user/updates/</a> ] indicates
some changes have been made for spaghetti and irrep:</p>
<p>VERSION_19.1: 17.6.2019</p>
<p>...</p>
<p>irreppara_lapw: small fix <br>
</p>
<p>...</p>
<p>SRC_spaghetti: bz_lin.f, spag.f (<font color="#ff0000">fix for
arbitrary degeneracy in case.irrep</font>, optional read of a
"breakfactor" to adapt the breaks in a non-continuous
bandstructure) <br>
</p>
<p>Have you read about the possible limitations of irrep with SO?
Examples:<br>
</p>
<a class="m_5966142610200386402moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05693.html" target="_blank" rel="noreferrer">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05693.html</a><br>
<a class="m_5966142610200386402moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14670.html" target="_blank" rel="noreferrer">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14670.html</a><br>
<a class="m_5966142610200386402moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03667.html" target="_blank" rel="noreferrer">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03667.html</a><br>
<a class="m_5966142610200386402moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04837.html" target="_blank" rel="noreferrer">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04837.html</a><br>
<br>
<div class="m_5966142610200386402moz-cite-prefix">On 9/20/2019 3:10 AM, Subhasis Panda
wrote:<br>
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<div>Dear experts, </div>
<div>We have successfully calculated the bandstructure of
RbPbI3 without SOC with wien2k_18.2. But the following error
has been encountered when we were trying to calculate the
bandstructure including SOC effect ..We are unable to find
the possible reason and solution for the error. We solicit
your valuable suggestions. Thanks in advance.<br>
</div>
<div><br>
</div>
<div><span style="white-space:pre-wrap"> SPAGH: Read band energy from case.output1</span><br>
</div>
<div>
<pre style="white-space:pre-wrap"> number of k-points read in case.vector= 51
k-point nr 5 not treated with irrep
forrtl: severe (64): input conversion error, unit 30, file /media/kohn/NewVolume/WIEN2k/rbpbi3-SO1/rbpbi3-SO1.irrepsoup
Image PC Routine Line Source
spaghetti 0000000000467C6B Unknown Unknown Unknown
spaghetti 000000000042BEC7 Unknown Unknown Unknown
spaghetti 0000000000429B83 Unknown Unknown Unknown
spaghetti 000000000040CB8E MAIN__ 299 spag.f
spaghetti 0000000000402CC2 Unknown Unknown Unknown
<a href="http://libc-2.27.so/" target="_blank" rel="noreferrer">libc-2.27.so</a> 0000150F61E50B97 __libc_start_main Unknown Unknown
spaghetti 0000000000402BAA Unknown Unknown Unknown
0.1u 0.0s 0:00.19 94.7% 0+0k 0+0io 0pf+0w
error: command /home/kohn/WIEN2k_18.2/spaghetti upspaghetti.def failed</pre>
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Best regards,<br>
<span>------------------------------------------------------------</span><br>
<font style="color:rgb(102,102,102)" size="2" face="'comic sans ms',
sans-serif">Dr. Subhasis Panda<br>
</font></div>
<font style="color:rgb(102,102,102)" size="2" face="'comic sans ms',
sans-serif">Assistant Professor<br>
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<font style="color:rgb(102,102,102)" size="2" face="'comic sans ms',
sans-serif">Department of Physics<br>
</font></div>
<font style="color:rgb(102,102,102)" size="2" face="'comic sans ms',
sans-serif">National Institute of
Technology Silchar<br>
</font></div>
<font style="color:rgb(102,102,102)" size="2" face="'comic sans ms',
sans-serif">Assam, India - 788010.<br>
</font>
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<div><font style="color:rgb(102,102,102)" size="2" face="'comic sans ms',
sans-serif"><br>
</font><span>-------------------------------------------------------------</span><br>
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