revert reordered energy levels

materialsproject · Jul 16, 2024 · 066b02d · 066b02d
1 parent 56100b8
commit 066b02d
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/src/pymatgen/analysis/magnetism/jahnteller.py b/src/pymatgen/analysis/magnetism/jahnteller.py
@@ -345,7 +345,7 @@ def _get_number_of_d_electrons(species: Species) -> float:
 
         # taken from get_crystal_field_spin
         elec = species.element.full_electronic_structure
-        if len(elec) < 4 or elec[-2][1] != "s" or elec[-1][1] != "d":
+        if len(elec) < 4 or elec[-1][1] != "s" or elec[-2][1] != "d":
             raise AttributeError(f"Invalid element {species.symbol} for crystal field calculation.")
         n_electrons = int(elec[-1][2] + elec[-2][2] - species.oxi_state)  # type: ignore[operator]
         if n_electrons < 0 or n_electrons > 10:

diff --git a/tests/io/vasp/test_inputs.py b/tests/io/vasp/test_inputs.py
@@ -1099,8 +1099,8 @@ def test_nelectrons(self):
         assert self.psingle_Fe.nelectrons == 8
 
     def test_electron_config(self):
-        assert self.psingle_Mn_pv.electron_configuration == [(3, "d", 5), (4, "s", 2), (3, "p", 6)]
-        assert self.psingle_Fe.electron_configuration == [(3, "d", 6), (4, "s", 2)]
+        assert self.psingle_Mn_pv.electron_configuration == [(4, "s", 2), (3, "d", 5), (3, "p", 6)]
+        assert self.psingle_Fe.electron_configuration == [(4, "s", 2), (3, "d", 6)]
 
     def test_attributes(self):
         for key, val in self.Mn_pv_attrs.items():