structure_file_to_atoms

Full name: ase2sprkkr.sprkkr.structure.structure_file_to_atoms

ase2sprkkr.sprkkr.structure.structure_file_to_atoms(filename, potential, n_bulk=2, vacuum_height=10.0)[source]

Read in_structure.inp file (that contains informations about the structure of a surface) and create the ASE atoms object according to the readed data.

Parameters

  • filename (str) – File to read

  • atoms (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms) – Atoms object, from where the types of atoms will be given

  • n_bulk (int) – Number of repetition of bulk atoms

  • vacuum_height (float) – Height of the vacuum above the surface.

  • potential (Potential) –