defects

Full name: ase2sprkkr.asr.setup.defects

Description

Generate defective atomic structures.

Functions

collect_data()

create_folder_structure(structure, ...)

Create folder for all configurations.

setup_defects(structure, intrinsic, ...)

Set up all possible defects.

setup_supercell(structure, max_lattice, is_2D)

Set up the supercell of a given structure depending.