Dear developers and administrators,
When I calculate the band structure of a supercell using a hybrid functional, I use the zero-weight k-point method based on KPOINTS_OPT. In the KPOINTS file, I set a 1×1×1 mesh. Regardless of whether I set KPOINTS_OPT_NKBATCH or not, I always encounter a bug that causes VASP to crash right after completing the first SCF cycle.
However, this issue does not occur when I calculate the band structure of the small primitive cell using the same hybrid functional setup.
The error states that:
internal error in: mkpoints_full.F at line: 992
internal error in CHECK_GEN_LAYOUT: G-vectors changed 8 1034 -35
-36 17 17 0 0
If you are not a developer, you should not encounter this problem.
Please submit a bug report.
It seems that during the evaluation of the k-path, the code changed the magnitude of the G-vector, which caused the crash.
I tested both VASP 6.4.2 and 6.5.1, and the issue occurs in both versions.
Shihao
