[Wien] Fwd: x spaghetti error

[Peter Blaha]

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* <karinakhan996 at gmail.com>
> Date: Thu, 22 Jun, 2023, 11:32 AM
> Subject: x spaghetti error
> To: <peter.blaha at 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*
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- 
-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
-------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230622/0ac5413f/attachment.htm>