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, ....
Look into case.irrep to find if there are some NAN values instead of
numbers.
remove case.irrep to plot the bands without irrep.
---------- Forwarded message ---------
From: *karina Khan* <karinakhan...@gmail.com>
Date: Thu, 22 Jun, 2023, 11:32 AM
Subject: x spaghetti error
To: <peter.bl...@tuwien.ac.at>
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,
Error termination Backtrace:
#0 0*1462f4423ad0 in ???
#1 0*1462f4424649 in ???
#2 0*1462f4424527f in ???
#3 0*1462f46245dca in ???
#4 0*1462f442499e9 in ???
#5 0*1462f4424b185 in ???
#6 0*1462f444583a9 in ???
#7 0*1462f4424350f in ???
#8 0*1462f4424350f in ???
at ../sysdeps/nptl/libc_start_call_main
#10 0*1462f4424527f in ???
#11 0*1462f4424527f in ???
0.195u 0.023s 0:00.55 38.1% 0+0k 12504+io 53pf+0w
*Thanks & Regards*
*Karina Khan*
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Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at
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