cut_unitcell

This program generates an arbitrary shaped/inclined surface unit cell from a given larger surface slab (for example a 111 or 100 surface facet).

The idea is that you first choose three atoms from the surface (ideally from its upper layer) that shall span the surface as edges and define its shape. All atoms within this spanned shape become part of the new surface unit cell.

The POSCAR file must be given in cartesian coordinates!

When the relevant atoms of the POSCAR have been chosen, for example with the VESTA program, execute cut_unitcell with the command:

cut_unitcell -span_atoms=ind1,ind2,ind3 

Where ind1 to ind3 are the indices of the three chosen atoms spanning the unit cell (for example cut_unitcell=134,273,197). The counting needs to start from 1.

After executing, the structure is written to file POSCAR_cut (also in cartesian coordinates).