leave user-defined ALGO if set, always apply LADU if xc_functional.up…

…per().endswith("+U") and restore removing GGA tag if xc_functional.upper() == "R2SCAN"
materialsproject · Aug 31, 2023 · bfd9476 · bfd9476
1 parent aeebf00
commit bfd9476
Showing 1 changed file with 3 additions and 2 deletions.
diff --git a/pymatgen/io/vasp/sets.py b/pymatgen/io/vasp/sets.py
@@ -1249,8 +1249,9 @@ def __init__(
 
         if xc_functional.upper() == "R2SCAN":
             self.user_incar_settings["METAGGA"] = "R2SCAN"
-            self.user_incar_settings["ALGO"] = "ALL"
-        elif xc_functional.upper() == "PBE+U":
+            self.user_incar_settings.setdefault("ALGO", "ALL")  # leave user-defined ALGO if set
+            self.user_incar_settings.pop("GGA", None)
+        if xc_functional.upper().endswith("+U"):
             self.user_incar_settings["LDAU"] = True
         if user_potcar_functional.upper() != "PBE_54":
             warnings.warn(