def test_defect_concentration(self):
entry = DefectEntry(self.substitution, .5, corrections={})
entry.defect._charge = -1
chem_pots = {"Sr": 0., "V": 0., "O": 0.}
self.assertAlmostEqual(entry.defect_concentration(chem_pots), 1.2878309944593931e14)
# #test temperature dependence
self.assertAlmostEqual(entry.defect_concentration(chem_pots, temperature=600), 2.040208007417593e+18)
# test fermi level dependence
self.assertAlmostEqual(entry.defect_concentration(chem_pots, fermi_level=.3), 1.4113592133771723e+19)
def test_defect_concentration(self):
entry = DefectEntry(self.substitution, .5, corrections={})
entry.defect._charge = -1
chem_pots = {"Sr": 0., "V": 0., "O": 0.}
self.assertAlmostEqual(entry.defect_concentration(chem_pots), 1.2878309944593931e14)
# #test temperature dependence
self.assertAlmostEqual(entry.defect_concentration(chem_pots, temperature=600), 2.040208007417593e+18)
# test fermi level dependence
self.assertAlmostEqual(entry.defect_concentration(chem_pots, fermi_level=.3), 1.4113592133771723e+19)
def test_defect_concentration(self):
entry = DefectEntry(self.substitution, 0.5, corrections={})
entry.defect._charge = -1
chem_pots = {"Sr": 0.0, "V": 0.0, "O": 0.0}
self.assertAlmostEqual(entry.defect_concentration(chem_pots) / 1.2878334860092098e14, 1)
# #test temperature dependence
self.assertAlmostEqual(
entry.defect_concentration(chem_pots, temperature=600) / 2.0402099809985405e18,
1,
)
# test fermi level dependence
self.assertAlmostEqual(
entry.defect_concentration(chem_pots, fermi_level=0.3) / 1.411360305591838e19,
1,
)