Slab Generator

Slab Generator is a Python script that generates slab structures from a given structure file (CONTCAR) using the pymatgen package.

Requirements

Before using Slab Generator, make sure the required Python packages are installed.

For the CLI version

Install the pymatgen package:

pip install pymatgen

For the GUI version

The GUI requires both pymatgen and ase. To install ase, run:

pip install ase

Install all dependencies at once

To install all required packages for both the CLI and GUI versions, use:

pip install -r requirements.txt

Missing tkinter?

If tkinter is missing in your Python environment (used for the GUI), install it using the following command (for Ubuntu/Debian systems):

sudo apt install python3-tk

For other operating systems, install the appropriate tkinter package via your system's package manager.

Usage

To generate a slab structure, run the slab_creator.py script and follow the prompts:

python slab_creator.py

You will be prompted to provide the path to the input file (e.g., CONTCAR-bulk), Miller indices for the slab orientation, minimum slab size, minimum vacuum size, and whether to apply LLL reduction (orthogonalize) to the slab.

After providing the required inputs, the script will generate the slab structure and save it to a VASP POSCAR file.

Or you can run the GUI version of the code in the gui directory:

python slab_creator_gui.py

then fill the required variables.

Example

Here's an example of using Slab Generator:

1. Run the script: python slab_generator.py
2. Enter the path to the input file: CONTCAR-bulk
3. Enter the Miller indices for the slab orientation: 1 0 0
4. Enter the minimum slab size: 10
5. Enter the minimum vacuum size: 15
6. Do you want to apply LLL reduction (orthogonalize) to the slab? (True/False): True

The script will generate the slab structure and save it to a file named POSCAR100.vasp.