jarvis.analysis.defects package

Submodules

jarvis.analysis.defects.surface module

Modules for making crystallographic plane surfaces.

class jarvis.analysis.defects.surface.Surface(atoms=None, indices=[0, 0, 1], layers=3, vacuum=18.0, tol=1e-10, from_conventional_structure=True)

Bases: object

Get surface object of arbitrary atoms object and miller index.

classmethod from_dict(d={})

Construct class from a dictionary.

make_surface()

Generate specified surface. Modified from ase package.

to_dict()

Convert to a dictionary.

jarvis.analysis.defects.surface.wulff_normals(miller_indices=[], surface_energies=[])

Obtain Wulff Normals.

Args:

miller_indices : Miller indices

surface_energies : corresponding surface energies

Returns: Surface normals

jarvis.analysis.defects.vacancy module

Modules for making point-defect vacancies.

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.

classmethod from_dict(d={})

Load from a dictionary.

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

Provide function to generate defects.

to_dict()

Convert to a dictionary.

Module contents

Modules for defect generation in solids.