Merge pull request #2486 from fraricci/fix_dipole_units

Fix dipole moments units for VASP 6.3
materialsproject · Apr 20, 2022 · bb259c6 · bb259c6
2 parents ec9eb7c + 79939cb
commit bb259c6
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diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py
@@ -3142,7 +3142,20 @@ def p_ion(results, match):
 
             micro_pyawk(self.filename, search, self)
 
-        except Exception:
+            # fix polarization units in new versions of vasp
+            regex = r"^.*Ionic dipole moment: .*"
+            search = [[regex, None, lambda x, y: x.append(y.group(0))]]
+            r = micro_pyawk(self.filename, search, [])
+
+            if "|e|" in r[0]:
+                self.p_elec *= -1
+                self.p_ion *= -1
+                if self.spin and not self.noncollinear:
+                    self.p_sp1 *= -1
+                    self.p_sp2 *= -1
+
+        except Exception as ex:
+            print(ex.args)
             raise Exception("LCALCPOL OUTCAR could not be parsed.")
 
     def read_pseudo_zval(self):

diff --git a/pymatgen/io/vasp/tests/test_outputs.py b/pymatgen/io/vasp/tests/test_outputs.py
@@ -1017,6 +1017,42 @@ def test_read_elastic_tensor(self):
         self.assertAlmostEqual(outcar.data["elastic_tensor"][0][1], 187.8324)
         self.assertAlmostEqual(outcar.data["elastic_tensor"][3][3], 586.3034)
 
+    def test_read_lcalcpol(self):
+        # outcar with electrons Angst units
+        folder = "BTO_221_99_polarization/interpolation_6_polarization/"
+        filepath = self.TEST_FILES_DIR / folder / "OUTCAR"
+        outcar = Outcar(filepath)
+
+        outcar.read_lcalcpol()
+
+        p_ion = [0.0, 0.0, 19.70306]
+        p_elec = [4.02264, 4.02263, -4.08851]
+        p_sp1 = [2.01124, 2.01124, -2.04426]
+        p_sp2 = [2.01139, 2.01139, -2.04426]
+
+        for i in range(3):
+            self.assertAlmostEqual(outcar.p_ion[i], p_ion[i])
+            self.assertAlmostEqual(outcar.p_elec[i], p_elec[i])
+            self.assertAlmostEqual(outcar.p_sp1[i], p_sp1[i])
+            self.assertAlmostEqual(outcar.p_sp2[i], p_sp2[i])
+
+        # outcar with |e| Angst units
+        filepath = self.TEST_FILES_DIR / "outcar_vasp_6.3.gz"
+        outcar = Outcar(filepath)
+
+        outcar.read_lcalcpol()
+
+        p_ion = [-79.03374, -0.0, -28.44354]
+        p_elec = [9.01127e00, -1.00000e-05, 3.24308e00]
+        p_sp1 = [4.50564, 0.0, 1.62154]
+        p_sp2 = [4.50563e00, -1.00000e-05, 1.62154e00]
+
+        for i in range(3):
+            self.assertAlmostEqual(outcar.p_ion[i], p_ion[i])
+            self.assertAlmostEqual(outcar.p_elec[i], p_elec[i])
+            self.assertAlmostEqual(outcar.p_sp1[i], p_sp1[i])
+            self.assertAlmostEqual(outcar.p_sp2[i], p_sp2[i])
+
     def test_read_piezo_tensor(self):
         filepath = self.TEST_FILES_DIR / "OUTCAR.lepsilon.gz"
         outcar = Outcar(filepath)