Fix bug in update_charge_from_potcar (#3866)

materialsproject · Jun 9, 2024 · 735db5b · 735db5b
1 parent b0d9946
commit 735db5b
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py
@@ -1224,7 +1224,7 @@ def update_charge_from_potcar(self, path: PathLike | bool) -> None:
         """
         potcar = self.get_potcars(path)
 
-        if potcar and self.incar.get("ALGO", "") not in {"GW0", "G0W0", "GW", "BSE"}:
+        if potcar and self.incar.get("ALGO", "").upper() not in {"GW0", "G0W0", "GW", "BSE"}:
             nelect = self.parameters["NELECT"]
             if len(potcar) == len(self.initial_structure.composition.element_composition):
                 potcar_nelect = sum(