Merge pull request #2577 from jmmshn/charge_sign

changed charge convention
materialsproject · Jul 7, 2022 · d10c460 · d10c460
2 parents 91184c3 + 5f2ce21
commit d10c460
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py
@@ -1171,7 +1171,7 @@ def update_charge_from_potcar(self, path):
             else:
                 nums = [len(list(g)) for _, g in itertools.groupby(self.atomic_symbols)]
                 potcar_nelect = sum(ps.ZVAL * num for ps, num in zip(potcar, nums))
-            charge = nelect - potcar_nelect
+            charge = potcar_nelect - nelect
 
             if charge:
                 for s in self.structures:

diff --git a/pymatgen/io/vasp/tests/test_outputs.py b/pymatgen/io/vasp/tests/test_outputs.py
@@ -738,14 +738,14 @@ def test_charged_structure(self):
         vasprun = Vasprun(vpath, parse_potcar_file=False)
         vasprun.update_charge_from_potcar(potcar_path)
         self.assertEqual(vasprun.parameters.get("NELECT", 8), 9)
-        self.assertEqual(vasprun.structures[0].charge, 1)
+        self.assertEqual(vasprun.structures[0].charge, -1)
 
         vpath = self.TEST_FILES_DIR / "vasprun.split.charged.xml"
         potcar_path = self.TEST_FILES_DIR / "POTCAR.split.charged.gz"
         vasprun = Vasprun(vpath, parse_potcar_file=False)
         vasprun.update_charge_from_potcar(potcar_path)
         self.assertEqual(vasprun.parameters.get("NELECT", 0), 7)
-        self.assertEqual(vasprun.structures[-1].charge, 1)
+        self.assertEqual(vasprun.structures[-1].charge, -1)
 
     def test_kpointset_electronvelocities(self):
         vpath = self.TEST_FILES_DIR / "vasprun.lvel.Si2H.xml"