Band structure calculation stops with KPOINTS_OPT file

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shweta_choudhary
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Band structure calculation stops with KPOINTS_OPT file

#1 Post by shweta_choudhary » Mon May 19, 2025 4:17 pm

Dear support team,

Whenever I use the KPOINTS_OPT file for band structure (BS) calculations in VASP 6.3.2, the job terminates with a "BAD TERMINATION" warning. Could this issue be related to incorrect input settings? I have attached the input and output files.

Thanks,
Shweta

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henrique_miranda
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Re: Band structure calculation stops with KPOINTS_OPT file

#2 Post by henrique_miranda » Tue May 20, 2025 8:38 pm

I am sorry that you are experiencing this problem.
Can you try re-running the calculation with a lower number k-points in KPOINTS (1 2 1), lower number of k-points KPOINTS_OPT (2 points per segment), commenting out ENCUT, ADDGRID and LASPH in your INCAR file and running the calculation on a smaller number of MPI ranks?
If this still does not work, can you try commenting out LORBIT=11?

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