Creating a Surface Slab Using ASE

How to create a crystal surface slab using ASE

Github

Recommended for reading:

Good example tutorial for creating surface slab: https://ma.issp.u-tokyo.ac.jp/en/app-post/6002
Official ASE documentation for surfaces: https://wiki.fysik.dtu.dk/ase/ase/build/surface.html

Prerequisities

```
ASE (pip install --user ase)
```
```
Pymatgen (pip install pymatgen)
```
```
Python 3.x
```

Usage

The following is a python script, run it with:

python3 create_surface_slab.py

Place the script into the folder containing the structure on which you want to create the surface slab. Modify the following variables according to the surface slab you wish to create:

#------------------- USER'S SETTINGS ---------------------
input_file = "TiN.cif" #Set the name of the input structure that will be used for the slab creation
surface_output_file_name = "Out" #Set output file name for the CIF output format
surface_output_file_name_POSCAR = "POSCAR_235" #Set output file name for the POSCAR output format

indices = (2, 3, 5) # Set Miller index of the surface to be created
layers = 20 # Set the number of layers for the surface
vacuum = 10.0 # Set the vacuum length (in z-direction) 
supercell = (1, 1, 1) # Set the length of the supercell for the created surface slab
thickness_to_fix = 4 # Thickness from the bottom atomic layer for the atoms to be set as fixed in the POSCAR output file
#---------------------------------------------------------