Parsers/vasp error

NOMAD and FAIRmat
1

Dear Nomad developers,

I am trying to upload many VASP calculations to the NOMAD archive. Unfortunately, the majority of the OUTCAR files are not processed correctly but I am getting the following errors:

ERROR: Inconsistent number of ions and species. (parsers/vasp)
ERROR: len of atom position does not match number of atoms. (parsers/vasp)

I am clueless about what could be the issue as I am confident that the calculations were done correctly. Maybe the problem might be that these are RPA and HF-type calculations but this wouldn’t explain why some of the calculations are correctly processed.

What could be the issue?

Best,
Moritz

2

Hello, thanks für using NOMAD.

Could you provide us with an example OUTCAR file that shows this behaviour?

3

Thanks for the quick response,

Unfortunately, I am not allowed to upload any files here as I am a new user and the file is too long to fit into the message.

EDIT:
Looking more at the data I found some systematic trends. We used some special PAW potentials named “^PAW_PBE C_h_GW 23Dec2021” while the usual ones would be named “PAW_PBE C_h_GW 23Dec2021”. It seems that the OUTCARS where these special potentials were used show the errors. Is it possible that the parsers might have trouble reading the atomic species due to the name convention of the potentials?

4

If you have a github account, it would be great if you could open an issue here and provide the file via as an attachement.