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.
-- 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 atoms
when I execute x_spaghetti appear this error:
At line 232 of
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