A 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

 

[Steve4Physics]

It would be helpful if you could recommend some tutorial or reference material that I can built upon.

Totally unfamiliar territory for me but, out of curiosity (and the desire to delay starting some repair/painting work), I did a bit of a search.

If you haven’t already found it, this link
https://www.vasp.at
seems a good place to start. It provides, for example:

- a forum you could use to ask for help/guidance; this seems a very specialist area – so a specialist forum, rather than a general one like PF, may be more useful;

- introductory tutorials, e.g. https://www.vasp.at/tutorials/latest/molecules/part1

- links to relevant videos.