Add test for OBE64

materialsproject · Aug 20, 2024 · 3fee7d5 · 3fee7d5 · hongyi-zhao · Aug 20, 2024
1 parent 7afb6c5
commit 3fee7d5
Showing 1 changed file with 6 additions and 0 deletions.
diff --git 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()