jarvis.analysis.defects.vacancy

Modules for making point-defect vacancies.

Classes

Vacancy

Obtain vacancy defects in Atoms class using Wyckoff data.

Functions

generate_random_defects([n_vacs, atoms, element, seed])

Generate random defects for an element.

Module Contents

class jarvis.analysis.defects.vacancy.Vacancy(atoms=None, defect_structure=None, defect_index=None, wyckoff_multiplicity=None, symbol=None)

Bases: object

Obtain vacancy defects in Atoms class using Wyckoff data.

_atoms = None

_defect_index = None

_defect_structure = None

_wyckoff_multiplicity = None

_symbol = None

classmethod from_dict(d={})

Load from a dictionary.

generate_defects(enforce_c_size=10.0, on_conventional_cell=False, extend=1, using_wyckoffs=True)

Provide function to generate defects.

to_dict()

Convert to a dictionary.

__repr__(indent=2)

Representation of the class as dict.

jarvis.analysis.defects.vacancy.generate_random_defects(n_vacs=10, atoms=None, element=None, seed=123)

Generate random defects for an element.