internal error in: rot.F at line: 801

[reynaldo.putra]

Dear developers of VASP,

I received this following error, and I notice that I tend to get this when I am running calculations containing <100 atoms:

Code: Select all

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|                     _     ____    _    _    _____     _                     |
|                    | |   |  _ \  | |  | |  / ____|   | |                    |
|                    | |   | |_) | | |  | | | |  __    | |                    |
|                    |_|   |  _ <  | |  | | | | |_ |   |_|                    |
|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     internal error in: rot.F  at line: 801                                  |
|                                                                              |
|     EDWAV: internal error, the gradient is not orthogonal 5 1 2.617e-4      |
|                                                                             |
|     If you are not a developer, you should not encounter this problem.      |
|     Please submit a bug report.                                             |
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This seems to be not related to the number of atoms exactly, because there are other runs of similar slabs that contain more layers that are still running. In another case, one calculation managed to complete one ionic relaxation step before showing this same error.

Please let me know what other files/info I can provide to assist with this issue. I have included the INCAR, POSCAR, POTCAR and the submission .sh script.
Thank you for your attention!
Best regards,
Reynaldo

MS: edited the error message for better readability

[martin.schlipf]

I don't see anything immediately wrong with your input. Could you also provide me with the output of your run (OSZICAR, OUTCAR, and stdout) if you have it?

[reynaldo.putra]

Dear Martin,

I apologize for the very late reply! I have encountered another similar error at a different run. Below I included the OUTCAR, OSZICAR and slurm.out files; I do not have a stdout file. I am using VASP ver 6.3.1.

Thank you, and have a great day,
Reynaldo