diff --git a/tests/io/vasp/test_sets.py b/tests/io/vasp/test_sets.py index 738f994b0bd..a912d1a489c 100644 --- a/tests/io/vasp/test_sets.py +++ b/tests/io/vasp/test_sets.py @@ -180,6 +180,12 @@ def setUpClass(cls): cls.mit_set_unsorted = cls.set(cls.structure, sort_structure=False) cls.mp_set = MPRelaxSet(cls.structure) + def test_pbe64(self): + vis = MPRelaxSet(self.structure, user_potcar_functional="PBE_64") + assert vis.potcar[0].keywords["TITEL"] == "PAW_PBE Fe_pv 02Aug2007" + assert vis.potcar[1].keywords["TITEL"] == "PAW_PBE P 06Sep2000" + assert vis.potcar[2].keywords["TITEL"] == "PAW_PBE O 08Apr2002" + def test_no_structure_init(self): # basic test of initialization with no structure. vis = MPRelaxSet()