def test_check_freysoldt_delocalized(self):
de = DefectEntry(self.vac,
0.0,
corrections={},
parameters=self.frey_params,
entry_id=None)
de.parameters.update(
{"is_compatible":
True}) # needs to be initialized with this here for unittest
dc = DefectCompatibility(plnr_avg_var_tol=0.1, plnr_avg_minmax_tol=0.5)
dentry = dc.perform_freysoldt(de)
# check case which fits under compatibility constraints
dentry = dc.check_freysoldt_delocalized(dentry)
frey_delocal = dentry.parameters["delocalization_meta"]["plnr_avg"]
self.assertTrue(frey_delocal["is_compatible"])
ans_var = [0.00038993, 0.02119532, 0.02119532]
ans_window = [0.048331509, 0.36797169, 0.36797169]
for ax in range(3):
ax_metadata = frey_delocal["metadata"][ax]
self.assertTrue(ax_metadata["frey_variance_compatible"])
self.assertAlmostEqual(ax_metadata["frey_variance"], ans_var[ax])
self.assertTrue(ax_metadata["frey_minmax_compatible"])
self.assertAlmostEqual(ax_metadata["frey_minmax_window"],
ans_window[ax])
self.assertTrue(dentry.parameters["is_compatible"])
# check planar delocalization on 2nd and 3rd axes
dc = DefectCompatibility(plnr_avg_var_tol=0.1, plnr_avg_minmax_tol=0.2)
dentry.parameters.update({"is_compatible": True})
dentry = dc.check_freysoldt_delocalized(dentry)
frey_delocal = dentry.parameters["delocalization_meta"]["plnr_avg"]
self.assertFalse(frey_delocal["is_compatible"])
ax_metadata = frey_delocal["metadata"][0]
self.assertTrue(ax_metadata["frey_variance_compatible"])
self.assertTrue(ax_metadata["frey_minmax_compatible"])
for ax in [1, 2]:
ax_metadata = frey_delocal["metadata"][ax]
self.assertTrue(ax_metadata["frey_variance_compatible"])
self.assertFalse(ax_metadata["frey_minmax_compatible"])
self.assertFalse(dentry.parameters["is_compatible"])
# check variance based delocalization on 2nd and 3rd axes
dc = DefectCompatibility(plnr_avg_var_tol=0.01,
plnr_avg_minmax_tol=0.5)
dentry.parameters.update({"is_compatible": True})
dentry = dc.check_freysoldt_delocalized(dentry)
frey_delocal = dentry.parameters["delocalization_meta"]["plnr_avg"]
self.assertFalse(frey_delocal["is_compatible"])
ax_metadata = frey_delocal["metadata"][0]
self.assertTrue(ax_metadata["frey_variance_compatible"])
self.assertTrue(ax_metadata["frey_minmax_compatible"])
for ax in [1, 2]:
ax_metadata = frey_delocal["metadata"][ax]
self.assertFalse(ax_metadata["frey_variance_compatible"])
self.assertTrue(ax_metadata["frey_minmax_compatible"])
self.assertFalse(dentry.parameters["is_compatible"])
def test_bandfilling_SOC_calc(self):
v = Vasprun(os.path.join(PymatgenTest.TEST_FILES_DIR, "vasprun.xml.int_Te_SOC.gz"))
struc = v.structures[0]
interstitial = Interstitial(struc, struc.sites[-1], charge=-2)
eigenvalues = v.eigenvalues.copy()
kptweights = v.actual_kpoints_weights
potalign = -0.1
defect_incar = v.incar
bandfill_params = {
"eigenvalues": eigenvalues,
"kpoint_weights": kptweights,
"potalign": potalign,
"vbm": 1.6465, # bulk VBM
"cbm": 3.1451, # bulk CBM
"run_metadata": {"defect_incar": defect_incar},
}
soc_dentry = DefectEntry(
interstitial,
0.0,
corrections={},
parameters=bandfill_params,
entry_id=None,
)
dc = DefectCompatibility()
soc_dentry = dc.process_entry(soc_dentry)
self.assertAlmostEqual(soc_dentry.corrections["bandfilling_correction"], -1.9628402187500003)
def test_perform_all_corrections(self):
# return entry even if insufficent values are provided
# for freysoldt, kumagai, bandfilling, or band edge shifting
de = DefectEntry(self.vac, 0.0, corrections={}, parameters={}, entry_id=None)
dc = DefectCompatibility()
dentry = dc.perform_all_corrections(de)
self.assertIsNotNone(dentry)
def test_delocalization_analysis(self):
#return entry even if insufficent values are provided
# for delocalization analysis with freysoldt, kumagai,
# bandfilling, or band edge shifting
de = DefectEntry(self.vac, 0., corrections={}, parameters={}, entry_id=None)
dc = DefectCompatibility()
dentry = dc.delocalization_analysis( de)
self.assertIsNotNone( dentry)
def test_perform_all_corrections(self):
#return entry even if insufficent values are provided
# for freysoldt, kumagai, bandfilling, or band edge shifting
de = DefectEntry(self.vac, 0., corrections={}, parameters={}, entry_id=None)
dc = DefectCompatibility()
dentry = dc.perform_all_corrections( de)
self.assertIsNotNone( dentry)
def test_delocalization_analysis(self):
# return entry even if insufficent values are provided
# for delocalization analysis with freysoldt, kumagai,
# bandfilling, or band edge shifting
de = DefectEntry(self.vac, 0.0, corrections={}, parameters={}, entry_id=None)
dc = DefectCompatibility()
dentry = dc.delocalization_analysis(de)
self.assertIsNotNone(dentry)
def test_run_band_edge_shifting(self):
de = DefectEntry(self.vac, 0., corrections={}, parameters=self.band_edge_params, entry_id=None)
dc = DefectCompatibility()
dentry = dc.perform_band_edge_shifting( de)
val = dentry.parameters['bandshift_meta']
self.assertEqual(val['vbmshift'], -0.5)
self.assertEqual(val['cbmshift'], 0.4)
self.assertEqual(val['bandedgeshifting_correction'], 1.5)
def test_run_bandfilling(self):
de = DefectEntry(self.vac, 0., corrections={}, parameters=self.bandfill_params, entry_id=None)
dc = DefectCompatibility()
dentry = dc.perform_bandfilling( de)
val = dentry.parameters['bandfilling_meta']
self.assertAlmostEqual(val['num_hole_vbm'], 0.)
self.assertAlmostEqual(val['num_elec_cbm'], 0.)
self.assertAlmostEqual(val['bandfilling_correction'], 0.)
def test_perform_freysoldt(self):
de = DefectEntry(self.vac, 0.0, corrections={}, parameters=self.frey_params, entry_id=None)
dc = DefectCompatibility()
dentry = dc.perform_freysoldt(de)
val = dentry.parameters["freysoldt_meta"]
self.assertAlmostEqual(val["freysoldt_electrostatic"], 0.975893)
self.assertAlmostEqual(val["freysoldt_potential_alignment_correction"], 4.4700574)
self.assertAlmostEqual(val["freysoldt_potalign"], 1.4900191)
self.assertTrue("pot_corr_uncertainty_md" in val.keys())
self.assertTrue("pot_plot_data" in val.keys())
def test_perform_kumagai(self):
de = DefectEntry( self.kumagai_vac, 0., parameters=self.kumagai_params)
dc = DefectCompatibility()
dentry = dc.perform_kumagai( de)
val = dentry.parameters['kumagai_meta']
self.assertAlmostEqual(val['kumagai_electrostatic'], 0.88236299)
self.assertAlmostEqual(val['kumagai_potential_alignment_correction'], 2.09704862)
self.assertAlmostEqual(val['kumagai_potalign'], 0.69901620)
self.assertTrue('pot_corr_uncertainty_md' in val.keys())
self.assertTrue('pot_plot_data' in val.keys())
def test_perform_freysoldt(self):
de = DefectEntry(self.vac, 0., corrections={}, parameters=self.frey_params, entry_id=None)
dc = DefectCompatibility()
dentry = dc.perform_freysoldt( de)
val = dentry.parameters['freysoldt_meta']
self.assertAlmostEqual(val['freysoldt_electrostatic'], 0.975893)
self.assertAlmostEqual(val['freysoldt_potential_alignment_correction'], 4.4700574)
self.assertAlmostEqual(val['freysoldt_potalign'], 1.4900191)
self.assertTrue('pot_corr_uncertainty_md' in val.keys())
self.assertTrue('pot_plot_data' in val.keys())
def test_perform_kumagai(self):
de = DefectEntry(self.kumagai_vac, 0.0, parameters=self.kumagai_params)
dc = DefectCompatibility()
dentry = dc.perform_kumagai(de)
val = dentry.parameters["kumagai_meta"]
self.assertAlmostEqual(val["kumagai_electrostatic"], 0.88236299)
self.assertAlmostEqual(val["kumagai_potential_alignment_correction"], 2.09704862)
self.assertAlmostEqual(val["kumagai_potalign"], 0.69901620)
self.assertTrue("pot_corr_uncertainty_md" in val.keys())
self.assertTrue("pot_plot_data" in val.keys())
def test_run_band_edge_shifting(self):
de = DefectEntry(self.vac,
0.,
corrections={},
parameters=self.band_edge_params,
entry_id=None)
dc = DefectCompatibility()
dentry = dc.perform_band_edge_shifting(de)
val = dentry.parameters['bandshift_meta']
self.assertEqual(val['vbmshift'], -0.5)
self.assertEqual(val['cbmshift'], 0.4)
self.assertEqual(val['bandedgeshifting_correction'], 1.5)
def test_run_bandfilling(self):
de = DefectEntry(self.vac,
0.,
corrections={},
parameters=self.bandfill_params,
entry_id=None)
dc = DefectCompatibility()
dentry = dc.perform_bandfilling(de)
val = dentry.parameters['bandfilling_meta']
self.assertAlmostEqual(val['num_hole_vbm'], 0.)
self.assertAlmostEqual(val['num_elec_cbm'], 0.)
self.assertAlmostEqual(val['bandfilling_correction'], 0.)
def test_run_bandfilling(self):
de = DefectEntry(self.vac, 0., corrections={}, parameters=self.bandfill_params, entry_id=None)
dc = DefectCompatibility()
dentry = dc.perform_bandfilling( de)
val = dentry.parameters['bandfilling_meta']
self.assertAlmostEqual(val['num_hole_vbm'], 0.)
self.assertAlmostEqual(val['num_elec_cbm'], 0.)
self.assertAlmostEqual(val['bandfilling_correction'], 0.)
occu = [[1.457, 0.1666667], [1.5204, 0.1666667], [1.53465, 0.1666667], [1.5498, 0.0833333]]
self.assertArrayAlmostEqual(
list(sorted(val['occupied_def_levels'], key=lambda x: x[0])), list(
sorted(occu, key=lambda x: x[0])))
self.assertAlmostEqual(val['total_occupation_defect_levels'], 0.58333338)
self.assertFalse(val['unoccupied_def_levels'])
def test_check_kumagai_delocalized(self):
de = DefectEntry( self.kumagai_vac, 0., parameters=self.kumagai_params)
de.parameters.update( {'is_compatible': True}) #needs to be initialized with this here for unittest
dc = DefectCompatibility( atomic_site_var_tol=13.3, atomic_site_minmax_tol=20.95)
dentry = dc.perform_kumagai( de)
# check case which fits under compatibility constraints
dentry = dc.check_kumagai_delocalized( dentry)
kumagai_delocal = dentry.parameters['delocalization_meta']['atomic_site']
self.assertTrue( kumagai_delocal['is_compatible'])
kumagai_md = kumagai_delocal['metadata']
true_variance = 13.262304401193997
true_minmax = 20.9435
self.assertTrue(kumagai_md['kumagai_variance_compatible'])
self.assertAlmostEqual(kumagai_md['kumagai_variance'], true_variance)
self.assertTrue(kumagai_md['kumagai_minmax_compatible'])
self.assertAlmostEqual(kumagai_md['kumagai_minmax_window'], true_minmax)
self.assertTrue( dentry.parameters['is_compatible'])
# break variable compatibility
dc = DefectCompatibility( atomic_site_var_tol=0.1, atomic_site_minmax_tol=20.95)
de.parameters.update( {'is_compatible': True})
dentry = dc.perform_kumagai( de)
dentry = dc.check_kumagai_delocalized( dentry)
kumagai_delocal = dentry.parameters['delocalization_meta']['atomic_site']
self.assertFalse( kumagai_delocal['is_compatible'])
kumagai_md = kumagai_delocal['metadata']
self.assertFalse(kumagai_md['kumagai_variance_compatible'])
self.assertAlmostEqual(kumagai_md['kumagai_variance'], true_variance)
self.assertTrue(kumagai_md['kumagai_minmax_compatible'])
self.assertAlmostEqual(kumagai_md['kumagai_minmax_window'], true_minmax)
self.assertFalse( dentry.parameters['is_compatible'])
# break maxmin compatibility
dc = DefectCompatibility(atomic_site_var_tol=13.3, atomic_site_minmax_tol=0.5)
de.parameters.update({'is_compatible': True})
dentry = dc.perform_kumagai(de)
dentry = dc.check_kumagai_delocalized(dentry)
kumagai_delocal = dentry.parameters['delocalization_meta']['atomic_site']
self.assertFalse(kumagai_delocal['is_compatible'])
kumagai_md = kumagai_delocal['metadata']
self.assertTrue(kumagai_md['kumagai_variance_compatible'])
self.assertAlmostEqual(kumagai_md['kumagai_variance'], true_variance)
self.assertFalse(kumagai_md['kumagai_minmax_compatible'])
self.assertAlmostEqual(kumagai_md['kumagai_minmax_window'], true_minmax)
self.assertFalse(dentry.parameters['is_compatible'])
def test_run_bandfilling(self):
de = DefectEntry(self.vac,
0.,
corrections={},
parameters=self.bandfill_params,
entry_id=None)
dc = DefectCompatibility()
dentry = dc.perform_bandfilling(de)
val = dentry.parameters['bandfilling_meta']
self.assertAlmostEqual(val['num_hole_vbm'], 0.)
self.assertAlmostEqual(val['num_elec_cbm'], 0.)
self.assertAlmostEqual(val['bandfilling_correction'], 0.)
occu = [[1.457, 0.0833333], [1.5204, 0.0833333], [1.53465, 0.0833333],
[1.5498, 0.0416667]]
self.assertArrayAlmostEqual(
list(sorted(val['occupied_def_levels'], key=lambda x: x[0])),
list(sorted(occu, key=lambda x: x[0])))
self.assertAlmostEqual(val['total_occupation_defect_levels'],
0.29166669)
self.assertFalse(val['unoccupied_def_levels'])
def test_process_entry(self):
# basic process with no corrections
dentry = DefectEntry(self.vac, 0., corrections={}, parameters={'vbm': 0., 'cbm': 0.}, entry_id=None)
dc = DefectCompatibility()
dentry = dc.process_entry( dentry)
self.assertIsNotNone( dentry)
# process with corrections from parameters used in other unit tests
params = self.frey_params.copy()
params.update(self.bandfill_params)
params.update({'hybrid_cbm': params['cbm'] + .2, 'hybrid_vbm': params['vbm'] - .4, })
dentry = DefectEntry(self.vac, 0., corrections={}, parameters=params, entry_id=None)
dc = DefectCompatibility()
dentry = dc.process_entry( dentry)
self.assertAlmostEqual( dentry.corrections['bandedgeshifting_correction'], 1.2)
self.assertAlmostEqual( dentry.corrections['bandfilling_correction'], 0.0)
self.assertAlmostEqual( dentry.corrections['charge_correction'], 5.44595036)
#TODO: add correction analysis with Kumagai correction
# test over delocalized free carriers which forces skipping charge correction
# modify the eigenvalue list to have free holes
hole_eigenvalues = {}
for spinkey, spinset in params['eigenvalues'].items():
hole_eigenvalues[spinkey] = []
for kptset in spinset:
hole_eigenvalues[spinkey].append([])
for eig in kptset:
if (eig[0] < params['vbm']) and (eig[0] > params['vbm'] - .8):
hole_eigenvalues[spinkey][-1].append([eig[0], 0.5])
else:
hole_eigenvalues[spinkey][-1].append(eig)
params.update( {'eigenvalues': hole_eigenvalues})
dentry = DefectEntry(self.vac, 0., corrections={}, parameters=params, entry_id=None)
dc = DefectCompatibility( free_chg_cutoff=1.)
dentry = dc.process_entry( dentry)
self.assertAlmostEqual( dentry.corrections['bandedgeshifting_correction'], 1.85000005)
self.assertAlmostEqual( dentry.corrections['bandfilling_correction'], -3.244048)
self.assertAlmostEqual( dentry.corrections['charge_correction'], 0.)
# turn off band filling and band edge shifting
dc = DefectCompatibility( free_chg_cutoff=1., use_bandfilling=False, use_bandedgeshift=False)
dentry = dc.process_entry( dentry)
self.assertAlmostEqual( dentry.corrections['bandedgeshifting_correction'], 0.)
self.assertAlmostEqual( dentry.corrections['bandfilling_correction'], 0.)
self.assertAlmostEqual( dentry.corrections['charge_correction'], 0.)
def test_check_freysoldt_delocalized(self):
de = DefectEntry(self.vac, 0., corrections={}, parameters=self.frey_params, entry_id=None)
de.parameters.update( {'is_compatible': True}) #needs to be initialized with this here for unittest
dc = DefectCompatibility( plnr_avg_var_tol=0.1, plnr_avg_minmax_tol=0.5)
dentry = dc.perform_freysoldt( de)
# check case which fits under compatibility constraints
dentry = dc.check_freysoldt_delocalized( dentry)
frey_delocal = dentry.parameters['delocalization_meta']['plnr_avg']
self.assertTrue( frey_delocal['is_compatible'])
ans_var = [0.00038993, 0.02119532, 0.02119532]
ans_window = [0.048331509, 0.36797169, 0.36797169]
for ax in range(3):
ax_metadata = frey_delocal['metadata'][ax]
self.assertTrue( ax_metadata['frey_variance_compatible'])
self.assertAlmostEqual( ax_metadata['frey_variance'], ans_var[ax])
self.assertTrue( ax_metadata['frey_minmax_compatible'])
self.assertAlmostEqual( ax_metadata['frey_minmax_window'], ans_window[ax])
self.assertTrue( dentry.parameters['is_compatible'])
# check planar delocalization on 2nd and 3rd axes
dc = DefectCompatibility( plnr_avg_var_tol=0.1, plnr_avg_minmax_tol=0.2)
dentry.parameters.update( {'is_compatible': True})
dentry = dc.check_freysoldt_delocalized( dentry)
frey_delocal = dentry.parameters['delocalization_meta']['plnr_avg']
self.assertFalse( frey_delocal['is_compatible'])
ax_metadata = frey_delocal['metadata'][0]
self.assertTrue( ax_metadata['frey_variance_compatible'])
self.assertTrue( ax_metadata['frey_minmax_compatible'])
for ax in [1,2]:
ax_metadata = frey_delocal['metadata'][ax]
self.assertTrue( ax_metadata['frey_variance_compatible'])
self.assertFalse( ax_metadata['frey_minmax_compatible'])
self.assertFalse( dentry.parameters['is_compatible'])
# check variance based delocalization on 2nd and 3rd axes
dc = DefectCompatibility( plnr_avg_var_tol=0.01, plnr_avg_minmax_tol=0.5)
dentry.parameters.update( {'is_compatible': True})
dentry = dc.check_freysoldt_delocalized( dentry)
frey_delocal = dentry.parameters['delocalization_meta']['plnr_avg']
self.assertFalse( frey_delocal['is_compatible'])
ax_metadata = frey_delocal['metadata'][0]
self.assertTrue( ax_metadata['frey_variance_compatible'])
self.assertTrue( ax_metadata['frey_minmax_compatible'])
for ax in [1,2]:
ax_metadata = frey_delocal['metadata'][ax]
self.assertFalse( ax_metadata['frey_variance_compatible'])
self.assertTrue( ax_metadata['frey_minmax_compatible'])
self.assertFalse( dentry.parameters['is_compatible'])
def __init__(self, defect_entry, compatibility=DefectCompatibility(),
defect_vr = None, bulk_vr = None):
"""
Parse a defect object using features that resemble that of a standard
DefectBuilder object (emmet), but without the requirement of atomate.
Also allows for use of DefectCompatibility object within pymatgen
:param defect_entry (DefectEntry): DefectEntry of interest (using the bulk supercell as bulk_structure)
NOTE: to make use of methods within the class, bulk_path and and defect_path
must exist within the defect_entry parameters class.
:param compatibility (DefectCompatibility): Compatibility class instance for
performing compatibility analysis on defect entry.
:param defect_vr (Vasprun):
:param bulk_vr (Vasprun):
"""
self.defect_entry = defect_entry
self.compatibility = compatibility
self.defect_vr = defect_vr
self.bulk_vr = bulk_vr
def test_check_kumagai_delocalized(self):
de = DefectEntry(self.kumagai_vac, 0.0, parameters=self.kumagai_params)
de.parameters.update({"is_compatible": True}) # needs to be initialized with this here for unittest
dc = DefectCompatibility(atomic_site_var_tol=13.3, atomic_site_minmax_tol=20.95)
dentry = dc.perform_kumagai(de)
# check case which fits under compatibility constraints
dentry = dc.check_kumagai_delocalized(dentry)
kumagai_delocal = dentry.parameters["delocalization_meta"]["atomic_site"]
self.assertTrue(kumagai_delocal["is_compatible"])
kumagai_md = kumagai_delocal["metadata"]
true_variance = 13.262304401193997
true_minmax = 20.9435
self.assertTrue(kumagai_md["kumagai_variance_compatible"])
self.assertAlmostEqual(kumagai_md["kumagai_variance"], true_variance)
self.assertTrue(kumagai_md["kumagai_minmax_compatible"])
self.assertAlmostEqual(kumagai_md["kumagai_minmax_window"], true_minmax)
self.assertTrue(dentry.parameters["is_compatible"])
# break variable compatibility
dc = DefectCompatibility(atomic_site_var_tol=0.1, atomic_site_minmax_tol=20.95)
de.parameters.update({"is_compatible": True})
dentry = dc.perform_kumagai(de)
dentry = dc.check_kumagai_delocalized(dentry)
kumagai_delocal = dentry.parameters["delocalization_meta"]["atomic_site"]
self.assertFalse(kumagai_delocal["is_compatible"])
kumagai_md = kumagai_delocal["metadata"]
self.assertFalse(kumagai_md["kumagai_variance_compatible"])
self.assertAlmostEqual(kumagai_md["kumagai_variance"], true_variance)
self.assertTrue(kumagai_md["kumagai_minmax_compatible"])
self.assertAlmostEqual(kumagai_md["kumagai_minmax_window"], true_minmax)
self.assertFalse(dentry.parameters["is_compatible"])
# break maxmin compatibility
dc = DefectCompatibility(atomic_site_var_tol=13.3, atomic_site_minmax_tol=0.5)
de.parameters.update({"is_compatible": True})
dentry = dc.perform_kumagai(de)
dentry = dc.check_kumagai_delocalized(dentry)
kumagai_delocal = dentry.parameters["delocalization_meta"]["atomic_site"]
self.assertFalse(kumagai_delocal["is_compatible"])
kumagai_md = kumagai_delocal["metadata"]
self.assertTrue(kumagai_md["kumagai_variance_compatible"])
self.assertAlmostEqual(kumagai_md["kumagai_variance"], true_variance)
self.assertFalse(kumagai_md["kumagai_minmax_compatible"])
self.assertAlmostEqual(kumagai_md["kumagai_minmax_window"], true_minmax)
self.assertFalse(dentry.parameters["is_compatible"])
def test_is_final_relaxed_structure_delocalized(self):
# test structure delocalization analysis
# first test no movement in atoms
initial_defect_structure = self.vac.generate_defect_structure()
final_defect_structure = initial_defect_structure.copy()
sampling_radius = 4.55
params = {
'initial_defect_structure': initial_defect_structure,
'final_defect_structure': final_defect_structure,
'sampling_radius': sampling_radius,
'is_compatible': True
}
dentry = DefectEntry(self.vac,
0.,
corrections={},
parameters=params,
entry_id=None)
dc = DefectCompatibility(tot_relax_tol=0.1,
perc_relax_tol=0.1,
defect_tot_relax_tol=0.1)
dentry = dc.is_final_relaxed_structure_delocalized(dentry)
struc_delocal = dentry.parameters['delocalization_meta'][
'structure_relax']
self.assertTrue(dentry.parameters['is_compatible'])
self.assertTrue(struc_delocal['is_compatible'])
self.assertTrue(
struc_delocal['metadata']['structure_tot_relax_compatible'])
self.assertEqual(struc_delocal['metadata']['tot_relax_outside_rad'],
0.)
self.assertTrue(
struc_delocal['metadata']['structure_perc_relax_compatible'])
self.assertEqual(struc_delocal['metadata']['perc_relax_outside_rad'],
0.)
self.assertEqual(
len(struc_delocal['metadata']['full_structure_relax_data']),
len(initial_defect_structure))
self.assertIsNone(struc_delocal['metadata']['defect_index'])
defect_delocal = dentry.parameters['delocalization_meta'][
'defectsite_relax']
self.assertTrue(defect_delocal['is_compatible'])
self.assertIsNone(defect_delocal['metadata']['relax_amount'])
# next test for when structure has delocalized outside of radius from defect
pert_struct_fin_struct = initial_defect_structure.copy()
pert_struct_fin_struct.perturb(0.1)
dentry.parameters.update(
{'final_defect_structure': pert_struct_fin_struct})
dentry = dc.is_final_relaxed_structure_delocalized(dentry)
struc_delocal = dentry.parameters['delocalization_meta'][
'structure_relax']
self.assertFalse(dentry.parameters['is_compatible'])
self.assertFalse(struc_delocal['is_compatible'])
self.assertFalse(
struc_delocal['metadata']['structure_tot_relax_compatible'])
self.assertAlmostEqual(
struc_delocal['metadata']['tot_relax_outside_rad'], 12.5)
self.assertFalse(
struc_delocal['metadata']['structure_perc_relax_compatible'])
self.assertAlmostEqual(
struc_delocal['metadata']['perc_relax_outside_rad'], 77.63975155)
# now test for when an interstitial defect has migrated too much
inter_def_site = PeriodicSite('H',
[7.58857304, 11.70848069, 12.97817518],
self.vac.bulk_structure.lattice,
to_unit_cell=True,
coords_are_cartesian=True)
inter = Interstitial(self.vac.bulk_structure, inter_def_site, charge=0)
initial_defect_structure = inter.generate_defect_structure()
final_defect_structure = initial_defect_structure.copy()
poss_deflist = sorted(final_defect_structure.get_sites_in_sphere(
inter.site.coords, 2, include_index=True),
key=lambda x: x[1])
def_index = poss_deflist[0][2]
final_defect_structure.translate_sites(
indices=[def_index],
vector=[0., 0., 0.008]) #fractional coords translation
params = {
'initial_defect_structure': initial_defect_structure,
'final_defect_structure': final_defect_structure,
'sampling_radius': sampling_radius,
'is_compatible': True
}
dentry = DefectEntry(inter,
0.,
corrections={},
parameters=params,
entry_id=None)
dentry = dc.is_final_relaxed_structure_delocalized(dentry)
defect_delocal = dentry.parameters['delocalization_meta'][
'defectsite_relax']
self.assertFalse(defect_delocal['is_compatible'])
self.assertAlmostEqual(defect_delocal['metadata']['relax_amount'],
0.10836054)
def test_process_entry(self):
# basic process with no corrections
dentry = DefectEntry(self.vac,
0.,
corrections={},
parameters={
'vbm': 0.,
'cbm': 0.
},
entry_id=None)
dc = DefectCompatibility()
dentry = dc.process_entry(dentry)
self.assertIsNotNone(dentry)
# process with corrections from parameters used in other unit tests
params = self.frey_params.copy()
params.update(self.bandfill_params)
params.update({
'hybrid_cbm': params['cbm'] + .2,
'hybrid_vbm': params['vbm'] - .4,
})
dentry = DefectEntry(self.vac,
0.,
corrections={},
parameters=params,
entry_id=None)
dc = DefectCompatibility()
dentry = dc.process_entry(dentry)
self.assertAlmostEqual(
dentry.corrections['bandedgeshifting_correction'], 1.2)
self.assertAlmostEqual(dentry.corrections['bandfilling_correction'],
0.0)
self.assertAlmostEqual(dentry.corrections['charge_correction'],
5.44595036)
# test over delocalized free carriers which forces skipping charge correction
# modify the eigenvalue list to have free holes
hole_eigenvalues = {}
for spinkey, spinset in params['eigenvalues'].items():
hole_eigenvalues[spinkey] = []
for kptset in spinset:
hole_eigenvalues[spinkey].append([])
for eig in kptset:
if (eig[0] < params['vbm']) and (eig[0] >
params['vbm'] - .8):
hole_eigenvalues[spinkey][-1].append([eig[0], 0.5])
else:
hole_eigenvalues[spinkey][-1].append(eig)
params.update({'eigenvalues': hole_eigenvalues})
dentry = DefectEntry(self.vac,
0.,
corrections={},
parameters=params,
entry_id=None)
dc = DefectCompatibility(free_chg_cutoff=0.8)
dentry = dc.process_entry(dentry)
self.assertAlmostEqual(
dentry.corrections['bandedgeshifting_correction'], 1.19999999)
self.assertAlmostEqual(dentry.corrections['bandfilling_correction'],
-1.62202400)
self.assertAlmostEqual(dentry.corrections['charge_correction'], 0.)
# turn off band filling and band edge shifting
dc = DefectCompatibility(free_chg_cutoff=0.8,
use_bandfilling=False,
use_bandedgeshift=False)
dentry = dc.process_entry(dentry)
self.assertAlmostEqual(
dentry.corrections['bandedgeshifting_correction'], 0.)
self.assertAlmostEqual(dentry.corrections['bandfilling_correction'],
0.)
self.assertAlmostEqual(dentry.corrections['charge_correction'], 0.)
def test_check_final_relaxed_structure_delocalized(self):
# test structure delocalization analysis
# first test no movement in atoms
initial_defect_structure = self.vac.generate_defect_structure()
final_defect_structure = initial_defect_structure.copy()
sampling_radius = 4.55
defect_frac_sc_coords = self.vac.site.frac_coords[:]
params = {
"initial_defect_structure": initial_defect_structure,
"final_defect_structure": final_defect_structure,
"sampling_radius": sampling_radius,
"defect_frac_sc_coords": defect_frac_sc_coords,
"is_compatible": True,
}
dentry = DefectEntry(self.vac, 0.0, corrections={}, parameters=params, entry_id=None)
dc = DefectCompatibility(tot_relax_tol=0.1, perc_relax_tol=0.1, defect_tot_relax_tol=0.1)
dentry = dc.check_final_relaxed_structure_delocalized(dentry)
struc_delocal = dentry.parameters["delocalization_meta"]["structure_relax"]
self.assertTrue(dentry.parameters["is_compatible"])
self.assertTrue(struc_delocal["is_compatible"])
self.assertTrue(struc_delocal["metadata"]["structure_tot_relax_compatible"])
self.assertEqual(struc_delocal["metadata"]["tot_relax_outside_rad"], 0.0)
self.assertTrue(struc_delocal["metadata"]["structure_perc_relax_compatible"])
self.assertEqual(struc_delocal["metadata"]["perc_relax_outside_rad"], 0.0)
self.assertEqual(
len(struc_delocal["metadata"]["full_structure_relax_data"]),
len(initial_defect_structure),
)
self.assertIsNone(struc_delocal["metadata"]["defect_index"])
defect_delocal = dentry.parameters["delocalization_meta"]["defectsite_relax"]
self.assertTrue(defect_delocal["is_compatible"])
self.assertIsNone(defect_delocal["metadata"]["relax_amount"])
# next test for when structure has delocalized outside of radius from defect
pert_struct_fin_struct = initial_defect_structure.copy()
pert_struct_fin_struct.perturb(0.1)
dentry.parameters.update({"final_defect_structure": pert_struct_fin_struct})
dentry = dc.check_final_relaxed_structure_delocalized(dentry)
struc_delocal = dentry.parameters["delocalization_meta"]["structure_relax"]
self.assertFalse(dentry.parameters["is_compatible"])
self.assertFalse(struc_delocal["is_compatible"])
self.assertFalse(struc_delocal["metadata"]["structure_tot_relax_compatible"])
self.assertAlmostEqual(struc_delocal["metadata"]["tot_relax_outside_rad"], 12.5)
self.assertFalse(struc_delocal["metadata"]["structure_perc_relax_compatible"])
self.assertAlmostEqual(struc_delocal["metadata"]["perc_relax_outside_rad"], 77.63975155)
# now test for when an interstitial defect has migrated too much
inter_def_site = PeriodicSite(
"H",
[7.58857304, 11.70848069, 12.97817518],
self.vac.bulk_structure.lattice,
to_unit_cell=True,
coords_are_cartesian=True,
)
inter = Interstitial(self.vac.bulk_structure, inter_def_site, charge=0)
initial_defect_structure = inter.generate_defect_structure()
final_defect_structure = initial_defect_structure.copy()
poss_deflist = sorted(
final_defect_structure.get_sites_in_sphere(inter.site.coords, 2, include_index=True),
key=lambda x: x[1],
)
def_index = poss_deflist[0][2]
final_defect_structure.translate_sites(
indices=[def_index], vector=[0.0, 0.0, 0.008]
) # fractional coords translation
defect_frac_sc_coords = inter_def_site.frac_coords[:]
params = {
"initial_defect_structure": initial_defect_structure,
"final_defect_structure": final_defect_structure,
"sampling_radius": sampling_radius,
"defect_frac_sc_coords": defect_frac_sc_coords,
"is_compatible": True,
}
dentry = DefectEntry(inter, 0.0, corrections={}, parameters=params, entry_id=None)
dentry = dc.check_final_relaxed_structure_delocalized(dentry)
defect_delocal = dentry.parameters["delocalization_meta"]["defectsite_relax"]
self.assertFalse(defect_delocal["is_compatible"])
self.assertAlmostEqual(defect_delocal["metadata"]["relax_amount"], 0.10836054)
def test_check_final_relaxed_structure_delocalized(self):
# test structure delocalization analysis
# first test no movement in atoms
initial_defect_structure = self.vac.generate_defect_structure()
final_defect_structure = initial_defect_structure.copy()
sampling_radius = 4.55
defect_frac_sc_coords = self.vac.site.frac_coords[:]
params = {'initial_defect_structure': initial_defect_structure,
'final_defect_structure': final_defect_structure,
'sampling_radius': sampling_radius,
'defect_frac_sc_coords': defect_frac_sc_coords,
'is_compatible': True}
dentry = DefectEntry(self.vac, 0., corrections={}, parameters=params, entry_id=None)
dc = DefectCompatibility( tot_relax_tol=0.1, perc_relax_tol=0.1, defect_tot_relax_tol=0.1)
dentry = dc.check_final_relaxed_structure_delocalized( dentry)
struc_delocal = dentry.parameters['delocalization_meta']['structure_relax']
self.assertTrue( dentry.parameters['is_compatible'])
self.assertTrue( struc_delocal['is_compatible'])
self.assertTrue( struc_delocal['metadata']['structure_tot_relax_compatible'])
self.assertEqual( struc_delocal['metadata']['tot_relax_outside_rad'], 0.)
self.assertTrue( struc_delocal['metadata']['structure_perc_relax_compatible'])
self.assertEqual( struc_delocal['metadata']['perc_relax_outside_rad'], 0.)
self.assertEqual( len(struc_delocal['metadata']['full_structure_relax_data']), len(initial_defect_structure))
self.assertIsNone( struc_delocal['metadata']['defect_index'])
defect_delocal = dentry.parameters['delocalization_meta']['defectsite_relax']
self.assertTrue( defect_delocal['is_compatible'])
self.assertIsNone( defect_delocal['metadata']['relax_amount'])
# next test for when structure has delocalized outside of radius from defect
pert_struct_fin_struct = initial_defect_structure.copy()
pert_struct_fin_struct.perturb( 0.1)
dentry.parameters.update( {'final_defect_structure': pert_struct_fin_struct})
dentry = dc.check_final_relaxed_structure_delocalized( dentry)
struc_delocal = dentry.parameters['delocalization_meta']['structure_relax']
self.assertFalse( dentry.parameters['is_compatible'])
self.assertFalse( struc_delocal['is_compatible'])
self.assertFalse( struc_delocal['metadata']['structure_tot_relax_compatible'])
self.assertAlmostEqual( struc_delocal['metadata']['tot_relax_outside_rad'], 12.5)
self.assertFalse( struc_delocal['metadata']['structure_perc_relax_compatible'])
self.assertAlmostEqual( struc_delocal['metadata']['perc_relax_outside_rad'], 77.63975155)
# now test for when an interstitial defect has migrated too much
inter_def_site = PeriodicSite('H', [7.58857304, 11.70848069, 12.97817518],
self.vac.bulk_structure.lattice, to_unit_cell=True,
coords_are_cartesian=True)
inter = Interstitial(self.vac.bulk_structure, inter_def_site, charge=0)
initial_defect_structure = inter.generate_defect_structure()
final_defect_structure = initial_defect_structure.copy()
poss_deflist = sorted(
final_defect_structure.get_sites_in_sphere(inter.site.coords,
2, include_index=True), key=lambda x: x[1])
def_index = poss_deflist[0][2]
final_defect_structure.translate_sites(indices=[def_index],
vector=[0., 0., 0.008]) #fractional coords translation
defect_frac_sc_coords = inter_def_site.frac_coords[:]
params = {'initial_defect_structure': initial_defect_structure,
'final_defect_structure': final_defect_structure,
'sampling_radius': sampling_radius,
'defect_frac_sc_coords': defect_frac_sc_coords,
'is_compatible': True}
dentry = DefectEntry(inter, 0., corrections={}, parameters=params, entry_id=None)
dentry = dc.check_final_relaxed_structure_delocalized( dentry)
defect_delocal = dentry.parameters['delocalization_meta']['defectsite_relax']
self.assertFalse( defect_delocal['is_compatible'])
self.assertAlmostEqual( defect_delocal['metadata']['relax_amount'], 0.10836054)
def test_process_entry(self):
# basic process with no corrections
dentry = DefectEntry(
self.vac,
0.0,
corrections={},
parameters={"vbm": 0.0, "cbm": 0.0},
entry_id=None,
)
dc = DefectCompatibility()
dentry = dc.process_entry(dentry)
self.assertIsNotNone(dentry)
# process with corrections from parameters used in other unit tests
params = self.frey_params.copy()
params.update(self.bandfill_params)
params.update(
{
"hybrid_cbm": params["cbm"] + 0.2,
"hybrid_vbm": params["vbm"] - 0.4,
}
)
dentry = DefectEntry(self.vac, 0.0, corrections={}, parameters=params, entry_id=None)
dc = DefectCompatibility()
dentry = dc.process_entry(dentry)
self.assertAlmostEqual(dentry.corrections["bandedgeshifting_correction"], 1.2)
self.assertAlmostEqual(dentry.corrections["bandfilling_correction"], 0.0)
self.assertAlmostEqual(dentry.corrections["charge_correction"], 5.44595036)
# test over delocalized free carriers which forces skipping charge correction
params = self.bandfill_params.copy() # No Freysoldt metadata
params.update(
{
"hybrid_cbm": params["cbm"] + 0.2,
"hybrid_vbm": params["vbm"] - 0.4,
}
)
# modify the eigenvalue list to have free holes
hole_eigenvalues = {}
for spinkey, spinset in params["eigenvalues"].items():
hole_eigenvalues[spinkey] = []
for kptset in spinset:
hole_eigenvalues[spinkey].append([])
for eig in kptset:
if (eig[0] < params["vbm"]) and (eig[0] > params["vbm"] - 0.8):
hole_eigenvalues[spinkey][-1].append([eig[0], 0.5])
else:
hole_eigenvalues[spinkey][-1].append(eig)
params.update({"eigenvalues": hole_eigenvalues})
dentry = DefectEntry(self.vac, 0.0, corrections={}, parameters=params, entry_id=None)
dc = DefectCompatibility(free_chg_cutoff=0.8)
dentry = dc.process_entry(dentry)
self.assertAlmostEqual(dentry.corrections["bandedgeshifting_correction"], 1.19999999)
self.assertAlmostEqual(dentry.corrections["bandfilling_correction"], -0.492633372744)
self.assertAlmostEqual(dentry.corrections["charge_correction"], 0.0)
# turn off band filling and band edge shifting
dc = DefectCompatibility(free_chg_cutoff=0.8, use_bandfilling=False, use_bandedgeshift=False)
dentry = dc.process_entry(dentry)
self.assertAlmostEqual(dentry.corrections["bandedgeshifting_correction"], 0.0)
self.assertAlmostEqual(dentry.corrections["bandfilling_correction"], 0.0)
self.assertAlmostEqual(dentry.corrections["charge_correction"], 0.0)
def from_paths( path_to_defect, path_to_bulk, dielectric, defect_charge, mpid = None,
compatibility=DefectCompatibility(), initial_defect_structure = None):
"""
Identify defect object based on file paths. Minimal parsing performing for
instantiating the SingleDefectParser class.
:param path_to_defect (str): path to defect file of interest
:param path_to_bulk (str): path to bulk file of interest
:param dielectric (float or 3x3 matrix): ionic + static contributions to dielectric constant
:param defect_charge (int):
:param mpid (str):
:param compatibility (DefectCompatibility): Compatibility class instance for
performing compatibility analysis on defect entry.
Return:
Instance of the SingleDefectParser class.
"""
parameters = {"bulk_path": path_to_bulk, "defect_path": path_to_defect,
"dielectric": dielectric, "mpid": mpid}
# add bulk simple properties
bulk_vr = Vasprun( os.path.join(path_to_bulk, "vasprun.xml"))
bulk_energy = bulk_vr.final_energy
bulk_sc_structure = bulk_vr.initial_structure.copy()
# add defect simple properties
defect_vr = Vasprun( os.path.join(path_to_defect, "vasprun.xml"))
defect_energy = defect_vr.final_energy
# Can specify initial defect structure (to help PyCDT find the defect site if
# multiple relaxations were required, else use from defect relaxation OUTCAR:
if initial_defect_structure:
initial_defect_structure = Poscar.from_file(initial_defect_structure).structure.copy()
else:
initial_defect_structure = defect_vr.initial_structure.copy()
# identify defect site, structural information, and create defect object
num_ids = len(initial_defect_structure)
num_bulk = len(bulk_sc_structure)
if num_ids == num_bulk - 1:
defect_type = "Vacancy"
elif num_ids == num_bulk + 1:
defect_type = "Interstitial"
elif num_ids == num_bulk:
defect_type = "Substitution"
else:
raise ValueError("Could not identify defect type just from number of sites in structure: "
"{} in bulk vs. {} in defect?".format( num_ids, num_bulk ))
defect_index_sc_coords = None
transformation_path = os.path.join( path_to_defect, "transformation.json")
if os.path.exists( transformation_path):
tf = loadfn( transformation_path)
site = tf["defect_supercell_site"]
if defect_type == "Vacancy":
poss_deflist = sorted(
bulk_sc_structure.get_sites_in_sphere(site.coords, 0.1, include_index=True), key=lambda x: x[1])
else:
poss_deflist = sorted(
initial_defect_structure.get_sites_in_sphere(site.coords, 0.1, include_index=True), key=lambda x: x[1])
if not len(poss_deflist):
raise ValueError("{} specified defect site {}, but could not find it in bulk_supercell."
" Abandoning parsing".format( transformation_path, site))
else:
defect_index_sc_coords = poss_deflist[0][2]
else:
print("No transformation file exists at {}.\nCalculating defect index manually"
" (proceed with caution)".format( transformation_path))
# IF not transformation file exists, the defect_index_sc_coords will not be identified in previous routine,
# proceed by identifying the defect site through a comparison of bulk sites and initial defect structure sites.
# WARNING: this can cause issues if intial_defect_structure is slightly different than
# bulk_sc_structure (as a result of multiple relaxation steps, for example)
if defect_index_sc_coords is None:
bulksites = [site.frac_coords for site in bulk_sc_structure]
initsites = [site.frac_coords for site in initial_defect_structure]
distmatrix = initial_defect_structure.lattice.get_all_distances(bulksites,
initsites)
min_dist_with_index = [[min(distmatrix[bulk_index]), int(bulk_index),
int(distmatrix[bulk_index].argmin())] for bulk_index in
range(len(distmatrix))] # list of [min dist, bulk ind, defect ind]
site_matching_indices = []
poss_defect = []
if defect_type in ["Vacancy", "Interstitial"]:
for mindist, bulk_index, defect_index in min_dist_with_index:
if mindist < 0.1:
site_matching_indices.append([bulk_index, defect_index])
elif defect_type == "Vacancy":
poss_defect.append([bulk_index, bulksites[bulk_index][:]])
if defect_type == "Interstitial":
poss_defect = [[ind, fc[:]] for ind, fc in enumerate(initsites) \
if ind not in np.array(site_matching_indices)[:, 1]]
elif defect_type == "Substitution":
for mindist, bulk_index, defect_index in min_dist_with_index:
species_match = bulk_sc_structure[bulk_index].specie == \
initial_defect_structure[defect_index].specie
if mindist < 0.1 and species_match:
site_matching_indices.append([bulk_index, defect_index])
elif not species_match:
poss_defect.append([defect_index, initsites[defect_index][:]])
if len(poss_defect) == 1:
defect_index_sc_coords = poss_defect[0][0]
else:
raise ValueError("Found {} possible defect sites when matching bulk and "
"defect structure".format(len(poss_defect)))
if len(set(np.array(site_matching_indices)[:, 0])) != len(set(np.array(site_matching_indices)[:, 1])):
raise ValueError("Error occured in site_matching routine. Double counting of site matching "
"occured:{}\nAbandoning structure parsing.".format(site_matching_indices))
if defect_type == "Vacancy":
defect_site = bulk_sc_structure[ defect_index_sc_coords]
else:
defect_site = initial_defect_structure[ defect_index_sc_coords]
for_monty_defect = {"@module": "pymatgen.analysis.defects.core",
"@class": defect_type,
"charge": defect_charge,
"structure": bulk_sc_structure,
"defect_site": defect_site}
defect = MontyDecoder().process_decoded(for_monty_defect)
test_defect_structure = defect.generate_defect_structure()
if not StructureMatcher(stol=0.5, primitive_cell=False, scale=False, attempt_supercell=False,
allow_subset=False).fit(test_defect_structure,
defect_vr.initial_structure):
# NOTE: this does not insure that cartesian coordinates or indexing are identical
# Note: I've changed stol to 0.5 to fix matching for defects that move the f**k about yo
raise ValueError("Error in defect object matching!")
defect_entry = DefectEntry(defect, defect_energy - bulk_energy,
corrections={}, parameters=parameters)
return SingleDefectParser( defect_entry, compatibility=compatibility,
defect_vr=defect_vr, bulk_vr=bulk_vr)