In your post at [1], I don't see it labeled as your case.dayfile, but I
believe that is what it is. There I see lapw0, lapw1, lapw2, lcore, hf
-mode1 -redklist, and
error: command /home/hmd/wien18/hf hf.def failed
The wien18 in the path. Does that mean you are using either WIEN2k 18.1
Dears,
*1) All files you indicated are already generated.:* case.klist_fbz,
case.klist_ibz,
case.kgen_ibz and case.outputkgenhf
*2) For the number of 'nbands' : I set nband_occ +1.*
For my case , I set : 14 ( I also tried with 16 or 17 , the error still).
Insulator, EF-inconsistency
And since you used the -redklist option, the files case.klist_fbz,
case.klist_ibz, case.kgen_ibz and case.outputkgenhf should also be
present. Is it the case?
As Peter mentioned, check if case.inhf is ok. In particular, the number
of bands "nbands" needs to be set large enough (see Sec. 7.7.2
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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