Queries about input and output files, running specific calculations, etc.
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naveen_sharma
- Newbie
- Posts: 2
- Joined: Sun Aug 25, 2024 5:41 pm
#1
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by naveen_sharma » Mon Jan 27, 2025 9:08 am
Hello, I am doing HSE06 band structure calculation, and this error show up:
Error reading KPOINTS file.
The error occurred at line: 110.
I am not able to understand it as there are only 109 lines in my KPOINT file. Can anyone suggest any solution. I have provided the input files.
Please find files attached here:
HSE_06_BAND_BaSnO_3.rar
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alexey.tal
- Global Moderator
- Posts: 333
- Joined: Mon Sep 13, 2021 12:45 pm
#2
Post
by alexey.tal » Mon Jan 27, 2025 11:58 am
Dear naveen_sharma,
Thank you for your question.
I see that you are using the tetrahedron method (ISMEAR=-5). If you would like to provide the k-points explicitly you need to provide the list of all tetrahedra in the KPOINTS file.
See the detailed description on our wiki.
Best wishes,
Alexey