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* <>
Date: Thu, 22 Jun, 2023, 11:32 AM
Subject: x spaghetti error
To: <>

Dear wien2k community,

I try to calculate band structure with mBJ model installed in wien2K 21.1 for 9 
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*

Wien mailing list

Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300 WWW: WIEN2k:
Wien mailing list

Reply via email to