bug in vhdf5.F when running NEB with VTST

[awang95]

Hi,

I am seeing this issue for an NEB run. I'm running VASP 6.3.1; could you please take a look and see what the issue might be?

Code: Select all

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|                     _     ____    _    _    _____     _                     |
|                    | |   |  _ \  | |  | |  / ____|   | |                    |
|                    | |   | |_) | | |  | | | |  __    | |                    |
|                    |_|   |  _ <  | |  | | | | |_ |   |_|                    |
|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     internal error in: vhdf5.F  at line: 110                                |
|                                                                             |
|     HDF5 call in vhdf5.F:110 produced error: 29                             |
|                                                                             |
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|                     _     ____    _    _    _____     _                     |
|                    | |   |  _ \  | |  | |  / ____|   | |                    |
|                    | |   | |_) | | |  | | | |  __    | |                    |
|                    |_|   |  _ <  | |  | | | | |_ |   |_|                    |
|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     internal error in: vhdf5.F  at line: 110                                |
|                                                                             |
|     HDF5 call in vhdf5.F:110 produced error: 29                             |
|                                                                             |
|     If you are not a developer, you should not encounter this problem.      |
|     Please submit a bug report.                                             |
|                                                                             |
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|     If you are not a developer, you should not encounter this problem.      |
|     Please submit a bug report.                                             |
|                                                                             |
 -----------------------------------------------------------------------------

Thanks

[jonathan_lahnsteiner2]

Dear awang95,

Could you please supply your input files
for the vasp calculation. Then I will take a look.
I would need POSCAR, KPOINTS, POTCAR,
INCAR files to reproduce the error.

All the best

Jonathan

[awang95]

Hi Jonathan,

Sorry for the late reply on this; attached are my input files

thanks

[jonathan_lahnsteiner2]

Dear awang95,

We are aware that there is a bug when using the hdf5 output in combination with the
IMAGES flag in the INCAR file. If you don't need the vaspout.h5 file you can just recompile
vasp without hdf5 support. The hdf5 support can be switched off by removing the flag
-DVASP_HDF5. I will inform you as soon as the Bug is fixed.
I hope compiling vasp without hdf5 helps in the meantime.

All the best

Jonathan

[awang95]

thanks!

[aaron_kaplan2]

I think I've figured out that this comes down to whether a KPOINTS file exists in the head directory of the VASP calculation (./), and whether the same KPOINTS file exists in each IMAGE subdirectory (./00/, ./01/,...). There's an HDF5-specific validation check that fails if a KPOINTS file exists only in the head directory. If KSPACING is specified in the INCAR instead of a KPOINTS file, the validation check always succeeds.