Pymatgen complaining about missing deprecated POTCAR files

Using atomate’s default workflows, some of my calculation fizzle due to missing POTCAR files.

packages/pymatgen/io/vasp/inputs.py\", line 1887, in from_symbol_and_functional\n    raise IOError(\nOSError: You do not have the right POTCAR with functional PBE and label W_pv in your VASP_PSP_DIR\n"

According to the VASP docs, this file was deprecated a while back in VASP 5.4 due to large error in lattice constants.

https://www.vasp.at/wiki/index.php/Available_PAW_potentials#Recommended_potentials_for_DFT_calculations

How do I tell atomate to use newer/recommended POTCAR rather than fizzling the workflow in such cases?

Hi @janosh,

You can consult the API documentation for DictSet in pymatgen, this is ultimately where all the relevant settings live, and atomate provides various means to control this (usually via user_input_settings or vasp_input_set or vasp_input_set_overrides etc.)

Best,

Matt