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