Python version

python 3.12

Pymatgen version

latest

Operating system version

No response

Current behavior

I installed the pymatgen potcar environment variables through your pmg config command following the instruction, and got the directory structure as follows:

POT_GGA_PAW_PBE/
POT_GGA_PAW_PBE_52/
POT_GGA_PAW_PBE_54/
POT_GGA_PAW_PBE_64/
...

However, when I use MPRelaxSet or other VaspInputSet to generate VASP input files setting user_potcar_functional as PBE_64, I got the following error:

FileNotFoundError: You do not have the right POTCAR with functional='PBE_64' and symbol='Co'
in your PMG_VASP_PSP_DIR='/public5/home/t6s001944/MY_PSP'.
Paths tried:

• /public5/home/t6s001944/MY_PSP/POT_PAW_PBE_64/POTCAR.Co
• /public5/home/t6s001944/MY_PSP/POT_PAW_PBE_64/Co/POTCAR

Obviously, it seems that the setting PBE_64 POTCAR files were supposed to be copied from the directory named as POT_PAW_PBE_64, while the installed directory by the pmg config command was POT_GGA_PAW_PBE_64. Currently, I simply renamed the POT_GGA_PAW_PBE_64 folder name as POT_PAW_PBE_64 to avoid this error, but I am not sure whether this is really simply a bug of wrong directory name and whether the POT_GGA_PAW_PBE_64 POTCARs are indeed the true PBE_64 functional.

May I get some suggestions on this issue?

Jason

Expected Behavior

Finding the true PBE_64 POTCARs.

Minimal example

Relevant files to reproduce this bug

No response