# How to cut properly a slab from a cif file?

I am trying to do DFT calculations on ethanol adsorbed on Pd, both surfaces 111 and 100. I have the cif file from the database and also I have built the new unit cell that explicitly shows face 111.

I need to slab of Pd, one of 100, the other 111, made by 5 layers of metal, 9 atoms per layer. I have tried with VESTA (with this software I have obtained the new unit cell), but I cannot reproduce the slabs from the reference article, both in number and in geometry. Do you have a sort of guide/recipe idiot-proof to prepare correctly a slab for DFT simulations?

You can use ASE.

• Cut the (111) surface with ASE:

from ase.io import read, write
from ase.build import surface

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To obtain 9 atoms in each layer you may need to make a matrix transformation with VESTA.