Fix MatPES settings.

SophiaRuan · Aug 31, 2023 · 9895455 · 9895455
1 parent 8951a47
commit 9895455
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Showing 2 changed files with 5 additions and 3 deletions.
diff --git a/pymatgen/io/vasp/sets.py b/pymatgen/io/vasp/sets.py
@@ -1258,10 +1258,11 @@ def __init__(
         super().__init__(structure, MatPESStaticSet.CONFIG, **kwargs)
 
         if xc_functional.upper() == "R2SCAN":
-            self.user_incar_settings["METAGGA"] = "R2SCAN"
-            self.user_incar_settings["ALGO"] = "ALL"
+            self._config_dict["INCAR"]["METAGGA"] = "R2SCAN"
+            self._config_dict["INCAR"]["ALGO"] = "ALL"
+            del self._config_dict["INCAR"]["GGA"]
         elif xc_functional.upper() == "PBE+U":
-            self.user_incar_settings["LDAU"] = True
+            self._config_dict["INCAR"]["LDAU"] = True
         elif xc_functional.upper() != "PBE":
             raise ValueError(
                 f"{xc_functional} is not supported."

diff --git a/tests/io/vasp/test_sets.py b/tests/io/vasp/test_sets.py
@@ -816,6 +816,7 @@ def test_r2scan(self):
         scan = MatPESStaticSet(self.struct, xc_functional="R2SCAN")
         incar_scan = scan.incar
         assert incar_scan["METAGGA"] == "R2scan"
+        assert incar_scan.get("GGA") is None
         assert incar_scan["ALGO"] == "All"
         assert incar_scan.get("LDAU") is None
         # test POTCAR files are default PBE_54 PSPs and functional