Page 1 of 1
Band structure calculation stops with KPOINTS_OPT file
Posted: Mon May 19, 2025 4:17 pm
by shweta_choudhary
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
Re: Band structure calculation stops with KPOINTS_OPT file
Posted: Tue May 20, 2025 8:38 pm
by henrique_miranda
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?