setup_supercell
Full name: ase2sprkkr.asr.setup.defects.setup_supercell
- ase2sprkkr.asr.setup.defects.setup_supercell(structure, max_lattice, is_2D)[source]
Set up the supercell of a given structure depending.
Set up the supercell of a given structure depending on a maximum supercell lattice vector length for 2D or 3D structures.
- Parameters:
structure – input structure (primitive cell)
max_lattice (float) – maximum supercell lattice vector length in Å
is_2D (bool) – choose 2D or 3D supercell (is_2D=False)
- Returns:
supercell structure
- Return type:
structure_sc