- #1
ramana3797
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- 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.