LPARD=.TRUE. not working

[christian.neiss]

Dear all,

since VASP 6.4.0 the partial charge density mode of VASP seems to be broken.

For example, this INCAR used to work until VASP 6.3.2:

Code: Select all

LPARD = .TRUE.
NBMOD = -3
EINT = -0.4 0.0

I get the following error:

Code: Select all

Calculating partial charge density.
 -----------------------------------------------------------------------------
|                                                                             |
|     EEEEEEE  RRRRRR   RRRRRR   OOOOOOO  RRRRRR      ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     EEEEE    RRRRRR   RRRRRR   O     O  RRRRRR       #       #       #      |
|     E        R   R    R   R    O     O  R   R                               |
|     E        R    R   R    R   O     O  R    R      ###     ###     ###     |
|     EEEEEEE  R     R  R     R  OOOOOOO  R     R     ###     ###     ###     |
|                                                                             |
|     Can't open input file INCAR                                             |
|                                                                             |
|       ---->  I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <----       |
|                                                                             |
 -----------------------------------------------------------------------------

I've tried different systems and both VASP 6.4.0 and VASP 6.4.1, it's always the same error.
The error occurs every time one sets LPARD=.TRUE., irrelevant how the other tags are set.

Please find attached a small example.

Best wishes

[andreas.singraber]

Hello!

Welcome to the VASP forum and thank you for your report! Unfortunately, I was not able to reproduce this error on my side. Also, the entire partial charge density module has not changed for a long time, in particular not before the 6.4.0 release. I have to admit that this is a bit mysterious... however, I can clearly see where it is failing but the question is why VASP cannot find the INCAR file for reading in this module. Obviously, it could read the LPARD tag before, otherwise the code would have stopped already earlier. To clear things up could you please

(1) send me your makefile.include. I need to check whether you are using HDF5. Is it possible that you compiled some portions of the code with HDF5 enabled but then switched to disable it (that could explain the behavior)? Could you maybe try both ways, i.e., compile VASP with and without HDF5 and see if there is any difference?

(2) tell me whether you are using a standalone machine or working on a cluster with some sophisticated parallel file system?

Thank you!

All the best,
Andreas Singraber

[christian.neiss]

Dear Andreas,

thank you for the valuable hints! In fact it turns out that the problem is related to the HDF5 support. Recompiling VASP without HDF5 removes the problem with LPARD.

Regarding your second point, the kind of file system (nfs, local, etc.) makes no difference.

Please find attached my makefile.include (with HDF5 enabled). I am using the intel oneapi compiler version 2021.8.0.

Best,
Christian