My Community

Hi Everyone,

I've noticed that running an empty INCAR with the new HDF5 module will cause a HDF5 error

-----------------------------------------------------------------------------
| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: vhdf5_base.F at line: 2309 |
| |
| HDF5 call in vhdf5_base.F:2309 produced error: 1 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
-----------------------------------------------------------------------------

I'm guessing this is probably some minor edge-case that would not be difficult to fix in the source code. Interestingly adding even a single line, e.g., GGA = PE, will remove the error.

Perhaps also might be worth considering making VASP more strict about having an empty INCAR.

Hello!

Thank you very much for this report, I was able to reproduce this unexpected behavior. Even if there is only a single character (space or '#') in the file it still works, but a completely empty file causes this crash. This should definitely not happen and we will write a fix which should be part of the next release. Sorry for any inconvenience this may have caused!

All the best,
Andreas Singraber