Merge pull request #2172 from utf/dfpt

Use tighter EDIFF for DFPT calculations
materialsproject · Jun 11, 2021 · afa2cb9 · afa2cb9
2 parents 77c6dd6 + d1ee3c7
commit afa2cb9
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diff --git a/pymatgen/io/vasp/sets.py b/pymatgen/io/vasp/sets.py
@@ -1112,6 +1112,9 @@ def incar(self):
             incar.pop("NSW", None)
             incar.pop("NPAR", None)
 
+            # tighter ediff for DFPT
+            incar["EDIFF"] = 1e-5
+
         if self.lcalcpol:
             incar["LCALCPOL"] = True
 

diff --git a/pymatgen/io/vasp/tests/test_sets.py b/pymatgen/io/vasp/tests/test_sets.py
@@ -513,6 +513,7 @@ def test_init(self):
         leps_vis = MPStaticSet.from_prev_calc(prev_calc_dir=prev_run, lepsilon=True)
         self.assertTrue(leps_vis.incar["LEPSILON"])
         self.assertEqual(leps_vis.incar["IBRION"], 8)
+        self.assertEqual(leps_vis.incar["EDIFF"], 1e-5)
         self.assertNotIn("NPAR", leps_vis.incar)
         self.assertNotIn("NSW", leps_vis.incar)
         self.assertEqual(non_prev_vis.kpoints.kpts, [[11, 10, 10]])