Merge 74dcb44 into 9276567

materialsproject · Nov 15, 2021 · ded7d6e · ded7d6e
2 parents 9276567 + 74dcb44
commit ded7d6e
Showing 1 changed file with 12 additions and 0 deletions.
diff --git a/pymatgen/io/vasp/sets.py b/pymatgen/io/vasp/sets.py
@@ -568,6 +568,18 @@ def incar(self) -> Incar:
             elif any(el.Z > 20 for el in structure.composition):
                 incar["LMAXMIX"] = 4
 
+        # Warn user about LASPH for +U, meta-GGAs, hybrids, and vdW-DF
+        if not settings.get("LASPH", False) and (
+            settings.get("METAGGA", False)
+            or settings.get("LHFCALC", False)
+            or settings.get("LDAU", False)
+            or settings.get("LUSE_VDW", False)
+        ):
+            warnings.warn(
+                "LASPH = True should be set for +U, meta-GGAs, hybrids, and vdW-DFT",
+                BadInputSetWarning,
+            )
+
         if self.constrain_total_magmom:
             nupdown = sum([mag if abs(mag) > 0.6 else 0 for mag in incar["MAGMOM"]])
             incar["NUPDOWN"] = nupdown