semiinfinite_system

Full name: ase2sprkkr.sprkkr.build.semiinfinite_system

ase2sprkkr.sprkkr.build.semiinfinite_system(atoms, repeat, atoms2=None, hkl=None, hkl2=None, axis=2)[source]

Build a semiinfinite system from one or two 3D periodic systems.

If two systems are given, they have to have identical the first two lattice vectors. If one system is given, the second system is created as a copy of the first system, but with vacuum (pseudo)atoms on its sites.

Parameters

  • atoms (Atoms) – The left bulk region of the result.

  • repeat (Union[Tuple[Real, Real], Real]) – How many times should be the outer regions repeated in the central (non-bulk) region. If only one number is given, it is considered as the number of repeating of the left bulk region in the central region. The number of repeating of the right region then will be determined such that it will have the same integer part as the of the given number and the decimal part will be complement (to one).

  • atoms2 (Optional[Atoms]) – The right bulk region of the result. If it is None, it is created from the left one by replacing the atoms for vacuum pseudoatoms

  • hkl (Optional[Tuple[Real]]) – If not None, rotate the left atoms according the given Miller coordinates, first.

  • hkl2 (Optional[Tuple[Real]]) – If not None, rotate the right atoms according the given Miller coordinates, first. If it is None, and the atoms2 are None too, the hkl argument is used for rotating the atoms2 object.

  • axis (int) – Along which axis build the system.