internal error in: wave.F at line: 709

[zrqustc]

Dear Developers,

When I ran the vasp calculations with the KPOINTS_OPT file using the gam version, I met the following errors.
I also attached the input and output files for your consideration.

Best,
Ruiqi

Code: Select all

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|                     _     ____    _    _    _____     _                     |
|                    | |   |  _ \  | |  | |  / ____|   | |                    |
|                    | |   | |_) | | |  | | | |  __    | |                    |
|                    |_|   |  _ <  | |  | | | | |_ |   |_|                    |
|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     internal error in: wave.F  at line: 709                                 |
|                                                                             |
|     internal error in SETWDES: NK exceeds SIZE 2 1                          |
|                                                                             |
|     If you are not a developer, you should not encounter this problem.      |
|     Please submit a bug report.                                             |
|                                                                             |
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[merzuk.kaltak]

Dear zrqustc,

thank you for posting a bug report.
The problem stems from the fact that you use vasp_gam to run a k-points band structure. This version, however, cannot calculate the wavefunction for other k-points than the gamma point. Please use vasp_std for your runs.