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MXene Dataset Generation for DFT Calculations

Overview

This repository contains a Shell script designed to generate initial structures for their DFT optimization. The Shell script focuses on generating input structures of POSCAR format for HPC calculations using the VASP package.

Material(s): Functionalized MXenes

Number of MXenes: 31,152

Number of POSCARs generated: 31,152

⚠️ Warning

Ensure that generated structures are chemically meaningful for optimization. Submit only the relevant structures for DFT calculation.

Prerequisites

Before using this package, ensure the following software/files is installed/available:

  • POTCAR: Pseudopotential for each element from the VASP package.
    • Ensure that you rename each POTCAR by its actual element name
    • Place all renamed POTCAR files in the Potentials/ folder
      • ex: POTCAR for carbon should be just Potentials/C
  • Bash: Required to run the automation scripts. Bash is available by default on Linux/macOS.

How to run the script?

You can simply run:

bash mx.sh

This command produces POSCAR files inside new folders, which can be located by

ls -d *-*-*-*/

To generate POTCAR for a given POSCAR, run the script as below

bash potcar-loop.sh

If you already have sample INCAR and KPOINTS files, then to copy them to each generated MXenes folder, try the following command on the bash shell

for i in $(ls -d *-*-*-*/)
do
cp INCAR KPOINTS $i
done

Clean up the folder

bash cleanup.sh

More information on DFT-optimized structures

Related MXene database (with 23,800 optimized structures by VASP package): aNANt (https://anant.mrc.iisc.ac.in/)

Related publication: A. C. Rajan et al. Chem. Mater. 2018, https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.8b00686

License

© Arun Rajan @ 2016