Get Slab

get_slab.py

from typing import Tuple
from pymatgen.io.vasp.inputs import Poscar
from pymatgen.core.surface import SlabGenerator
from pymatgen.core.structure import Structure
from typing import Optional, Tuple


def make_slab(poscar_file: str,  miller_index: Tuple[int], output_filename:Optional[str]=None, slab_thickness=10, vacuum_thickness=10, center_slab=True):
        struc = Structure.from_file(poscar_file)
        slab_gen = SlabGenerator(struc, miller_index = miller_index, min_slab_size=slab_thickness, min_vacuum_size=vacuum_thickness, center_slab=center_slab)
        slabs = slab_gen.get_slabs()
        print(f'Number of possible slabs: {len(slabs)}')
        oriented_cell = slab_gen.oriented_unit_cell
        if output_filename is not None:
                Poscar(slabs[0]).write_file(output_filename)
                Poscar(oriented_cell).write_file(output_filename.split(".")[0]+"_o."+output_filename.split(".")[1])
        return slabs