from pymatgen.core.structure import Structure
from pymatgen.core.surface import SlabGenerator
from pymatgen.io.vasp.inputs import Poscar
struc = Structure.from_file("CONTCAR")
slab_gen = SlabGenerator(struc, [0,0,1], 12, 10, primitive=True) ### If you want the slab to be center set center_slab=True
slab = slab_gen.get_slab()
slab = slab.get_orthogonal_c_slab().get_sorted_structure()
Poscar(slab).write_file("Poscar.vasp")
Last active
July 2, 2023 13:44
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Make slab with pymatgen
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