diff --git a/pymatgen/io/vasp/sets.py b/pymatgen/io/vasp/sets.py index 44949f51ac0..e988c1101ee 100644 --- a/pymatgen/io/vasp/sets.py +++ b/pymatgen/io/vasp/sets.py @@ -1201,13 +1201,15 @@ def from_prev_calc(cls, prev_calc_dir, **kwargs): class MatPESStaticSet(DictSet): """Creates input files for a MatPES static calculation. - The goal of MatPES is to generate PES data. This is a distinctly different from the objectives of the MP static - calculations, which aims to obtain accurate energies and electronic structure (DOS) primarily. For PES data, - force accuracy (and to some extent, stress accuracy) is of paramount importance. - - It should be noted that the default POTCAR versions have been updated to PBE_54, rather than the old PBE set used - in the MPStaticSet. However, **U values** are still based on PBE. The implicit assumption here is that the PBE_54 - and PBE POTCARs are sufficiently similar that the U values fitted to the old PBE functional still applies. + The goal of MatPES is to generate potential energy surface data. This is a distinctly different + from the objectives of the MP static calculations, which aims to obtain primarily accurate + energies and also electronic structure (DOS). For PES data, force accuracy (and to some extent, + stress accuracy) is of paramount importance. + + The default POTCAR versions have been updated to PBE_54 from the old PBE set used in the + MPStaticSet. However, **U values** are still based on PBE. The implicit assumption here is that + the PBE_54 and PBE POTCARs are sufficiently similar that the U values fitted to the old PBE + functional still applies. """ CONFIG = _load_yaml_config("MatPESStaticSet") @@ -1224,10 +1226,10 @@ def __init__( self, structure: Structure, xc_functional: Literal["R2SCAN", "PBE", "PBE+U"] = "PBE", - user_potcar_functional="PBE_54", - prev_incar=None, + user_potcar_functional: Literal["PBE_54", "PBE_52"] = "PBE_54", + prev_incar: Incar | dict | None = None, **kwargs: Any, - ): + ) -> None: """ Args: structure (Structure): Structure for static calculation. @@ -1254,7 +1256,7 @@ def __init__( f"POTCAR version ({user_potcar_functional}) is inconsistent with the recommended PBE_54.", UserWarning ) - self.user_potcar_functional = user_potcar_functional.upper() + self.user_potcar_functional = user_potcar_functional self.kwargs = kwargs self.xc_functional = xc_functional