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<p>Most likely, irrep did not work properly. It could be it is a
non-symmorphic space group (which is not implemented for k-points
on the BZ-surface), or the case.irrep file is from a previous
calculation, ....</p>
<p>Look into case.irrep to find if there are some NAN values instead
of numbers.<br>
</p>
<p>remove case.irrep to plot the bands without irrep.<br>
</p>
<p><br>
</p>
<p>---------- Forwarded message ---------</p>
<blockquote type="cite"
cite="mid:CADX0d28zhmrNrMiLYGxJVvaLOLP2sBaF0x5VDYR4z8FR-NRbfA@mail.gmail.com">
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">From: <strong
class="gmail_sendername" dir="auto">karina Khan</strong> <span
dir="auto"><<a href="mailto:karinakhan996@gmail.com"
moz-do-not-send="true" class="moz-txt-link-freetext">karinakhan996@gmail.com</a>></span><br>
Date: Thu, 22 Jun, 2023, 11:32 AM<br>
Subject: x spaghetti error<br>
To: <<a href="mailto:peter.blaha@tuwien.ac.at"
moz-do-not-send="true" class="moz-txt-link-freetext">peter.blaha@tuwien.ac.at</a>><br>
</div>
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<div dir="ltr">
<pre style="font-family:courier,"courier new",monospace;font-size:14px;margin:0em;color:rgb(160,30,30)">Dear wien2k community,
I try to calculate band structure with mBJ model installed in wien2K 21.1 for 9 atoms
when I execute x_spaghetti appear this error:
At line 232 of file spag.f (unit = 30, file = 'case.irrep')
Fortran runtime error: Bad value during integer read
error:........../wien/spaghetti spaghetti.def failed
best regards,</pre>
<pre style="font-family:courier,"courier new",monospace;font-size:14px;margin:0em;color:rgb(160,30,30)">Error termination Backtrace:</pre>
<pre style="font-family:courier,"courier new",monospace;font-size:14px;margin:0em;color:rgb(160,30,30)">#0 0*1462f4423ad0 in ???</pre>
<pre style="font-family:courier,"courier new",monospace;font-size:14px;margin:0em;color:rgb(160,30,30)"><pre style="font-family:courier,"courier new",monospace;margin:0em">#1 0*1462f4424649 in ???</pre><pre style="font-family:courier,"courier new",monospace;margin:0em"><pre style="font-family:courier,"courier new",monospace;margin:0em">#2 0*1462f4424527f in ???</pre><pre style="font-family:courier,"courier new",monospace;margin:0em"><pre style="font-family:courier,"courier new",monospace;margin:0em">#3 0*1462f46245dca in ???</pre><pre style="font-family:courier,"courier new",monospace;margin:0em"><pre style="font-family:courier,"courier new",monospace;margin:0em">#4 0*1462f442499e9 in ???</pre><pre style="font-family:courier,"courier new",monospace;margin:0em"><pre style="font-family:courier,"courier new",monospace;margin:0em">#5 0*1462f4424b185 in ???</pre><pre style="font-family:courier,"courier new",monospace;margin:0em">#6 0*1462f444583a9 in ???</pre><pre style="font-family:courier,"courier new",monospace;margin:0em"><pre style="font-family:courier,"courier new",monospace;margin:0em">#7 0*1462f4424350f in ???</pre><pre style="font-family:courier,"courier new",monospace;margin:0em">#8 0*1462f4424350f in ???</pre> at ../sysdeps/nptl/libc_start_call_main</pre><pre style="font-family:courier,"courier new",monospace;margin:0em"><pre style="font-family:courier,"courier new",monospace;margin:0em">#10 0*1462f4424527f in ???</pre><pre style="font-family:courier,"courier new",monospace;margin:0em">#11 0*1462f4424527f in ???</pre><pre style="font-family:courier,"courier new",monospace;margin:0em">0.195u 0.023s 0:00.55 38.1% 0+0k 12504+io 53pf+0w</pre>
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<div dir="ltr"><b><font color="#0b5394">Thanks
& Regards<span
style="font-family:Wingdings;font-size:48px"></span></font></b></div>
<div><b><font color="#0b5394">Karina Khan</font></b></div>
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20px;width:1142px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:medium">
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<pre class="moz-signature" cols="72">--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
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