Gas sensing using VASP software (computational physics)

[ramana3797]

TL;DR Summary

I'm new to VASP and don't know the steps to follow for how to determine the gas sensing properties of a material.

Hello and thank you in advance for your help. I am new to VASP and computational physics and don't know what steps to follow to determine if a material has gas sensing properties and how to determine them. Could you please tell me what calculations to run, their steps and order in which I have to run the calculations? It would be helpful if you could recommend some tutorial or reference material that I can built upon.

 

[Baluncore]

VASP - Vienna Ab initio Simulation Package
https://www.vasp.at