Merge pull request #2297 from arosen93/rosen-mixing

Add warning if LASPH != True for meta-GGA/hybrid/vdW/+U

Author: mkhorton

pymatgen/io/vasp/sets.py

@@ -581,6 +581,18 @@ 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")
+            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"])
             if nupdown != round(nupdown):

pymatgen/io/vasp/tests/test_sets.py

@@ -520,6 +520,20 @@ def test_init(self):
         self.assertEqual(vis.incar["ENCUT"], 600)
         self.assertEqual(vis.kpoints.style, Kpoints.supported_modes.Monkhorst)
 
+        # Check warning if LASPH is set to False for meta-GGAs/hybrids/+U/vdW
+        with pytest.warns(BadInputSetWarning, match=r"LASPH"):
+            vis = MPStaticSet(vis.structure, user_incar_settings={"METAGGA": "M06L", "LASPH": False})
+            vis.incar.items()
+        with pytest.warns(BadInputSetWarning, match=r"LASPH"):
+            vis = MPStaticSet(vis.structure, user_incar_settings={"LHFCALC": True, "LASPH": False})
+            vis.incar.items()
+        with pytest.warns(BadInputSetWarning, match=r"LASPH"):
+            vis = MPStaticSet(vis.structure, user_incar_settings={"LDAU": True, "LASPH": False})
+            vis.incar.items()
+        with pytest.warns(BadInputSetWarning, match=r"LASPH"):
+            vis = MPStaticSet(vis.structure, user_incar_settings={"LUSE_VDW": True, "LASPH": False})
+            vis.incar.items()
+
         non_prev_vis = MPStaticSet(vis.structure, user_incar_settings={"LORBIT": 12, "LWAVE": True})
         self.assertEqual(non_prev_vis.incar["NSW"], 0)
         # Check that the ENCUT and Kpoints style has NOT been inherited.