Add MPMetalRelaxSet.

pymatgen/io/vasp/sets.py

@@ -507,6 +507,27 @@ def __init__(self, structure, **kwargs):
         self.kwargs = kwargs
 
 
+class MPMetalRelaxSet(MPRelaxSet):
+    """
+    Implementation of VaspInputSet utilizing parameters in the public
+    Materials Project, but with tuning for metals. Key things are a denser
+    k point density, and a
+    """
+    CONFIG = _load_yaml_config("MPRelaxSet")
+
+    def __init__(self, structure, **kwargs):
+        super(MPMetalRelaxSet, self).__init__(
+            structure, **kwargs)
+        self._config_dict["INCAR"].update({
+            "ISMEAR": 1,
+            "SIGMA": 0.2
+        })
+        self._config_dict["KPOINTS"].update({
+            "reciprocal_density": 200
+        })
+        self.kwargs = kwargs
+
+
 class MPHSERelaxSet(DictSet):
     """
     Same as the MPRelaxSet, but with HSE parameters.

pymatgen/io/vasp/tests/test_sets.py

@@ -270,6 +270,14 @@ def test_get_vasp_input(self):
         d = paramset.get_vasp_input()
         self.assertEqual(d["INCAR"]["ISMEAR"], 0)
 
+    def test_MPMetalRelaxSet(self):
+        mpmetalset = MPMetalRelaxSet(self.get_structure("Sn"))
+        incar = mpmetalset.incar
+        self.assertEqual(incar["ISMEAR"], 1)
+        self.assertEqual(incar["SIGMA"], 0.2)
+        kpoints = mpmetalset.kpoints
+        self.assertArrayAlmostEqual(kpoints.kpts[0], [5, 5, 5])
+
     def test_as_from_dict(self):
         mitset = MITRelaxSet(self.structure)
         mpset = MPRelaxSet(self.structure)