jarvis.analysis.defects.surface

Modules for making crystallographic plane surfaces.

Classes

Surface

Get surface object of arbitrary atoms object and miller index.

Functions

wulff_normals([miller_indices, surface_energies])

Obtain Wulff Normals.

Module Contents

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

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

Bases: object

Get surface object of arbitrary atoms object and miller index.

indices

from_conventional_structure = True

tol = 1e-10

vacuum = 18.0

layers = 3

thickness = None

use_thickness_c = True

to_dict()

Convert to a dictionary.

classmethod from_dict(d={})

Construct class from a dictionary.

make_surface()

Generate specified surface. Modified from ase package.