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) –