My Community

I would like to share my data on a public repository. Sharing the data without properly defining all input seems quite useless to me. However, I gather that the POTCAR files are proprietary and that I may not place the file used on a public repository. I am using POTCARS that do not (yet) contain a hashtag. Which parts of the POTCARS used may I share on the public repository to make the POTCAR files used unambiguously identifiable?

The title of the POTCAR file in the first line (for example: `PAW_PBE Bi_d 06Sep2000`) is enough to unambiguously determine which one was used and can be shared.
You might additionally share the maximum cutoff ENMAX as well as the valency.
See for example the table:
https://www.vasp.at/wiki/index.php/Avai ... potentials

The hash is an additional check if the POTCAR has been modified w.r.t. to the original one that is distributed with VASP.
The user never needs to change the POTCAR files but if it is modified (accidentally or not) then a check for the hash function would, should the differences

Dear henrique_miranda,

I think all the information you mentioned can be easily found in the OUTCAR file, so if possible, providing such a file would be sufficient.

Regards,
Zhao

@Zhao
That's correct. Thanks for mentioning it.

Thanks! I will go for the the full name then. Providing all output would be too many files in total.