Reference XYZMolecule XYZMolecule.to_vasp

XYZMolecule.to_vasp

to_vasp(filename, lattice_matrix, cartesian=None)

Write XYZMolecule object to .vasp file.

Parameters:

• filename (str) –

  Name of .xyz file that will be created.

• lattice_matrix (LatticeMatrix) –

  LatticeMatrix object for unitcell box.

• cartesian (bool | None, default: None ) –

  If True, .vasp file will contain cartesian coordinates. If False, .vasp file will contain direct coordinates. If not provided, .vasp file will contain direct coordinates.

Returns:

• .vasp file containing XYZMolecule object. –