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Dear Nilton,<br>
<br>
Is your space group non-symmorphic? If yes, then you cannot use irrep
program (see <font size="-1">$WIENROOT/SRC <b>irrep</b>/README for
more details).</font><br>
<br>
Best Regards<br>
<br>
Xavier<br>
<br>
<br>
<br>
nilton a écrit :
<blockquote cite="mid47165BE3.8030409@ufba.br" type="cite">
<pre wrap="">Dear Wien2k users and developers,
I have a little problem with spaghetti when I am trying to get band
structure with irreducible representation. I am running the following
sequence:
lapw1
lapwso
irrep [-so]
spaghetti [-so]
When I run spaghetti I get the error message:
nilton@c11:~/lapw/bii3/scf_no_SO/RKm8_cutoff-6/case/bnd/SO/case\>> x
spaghetti -so
FORTRAN STOP ERROR in comprel: cannot find com.rel
1.540u 0.430s 0:02.64 74.6% 0+0k 0+0io 215pf+0w
But if I delete the file case.irrep[so], the spaghetti run very well. It
is enough rename the case.irrep[so]. It sounds a bug in spaghetti. I am
using wien2k7.2. Could someone please help me?
Thanks in advance,
Nilton
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</pre>
</blockquote>
<br>
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