How to select the pseudo potential in case multi-component alloys In Quantum Espresso?

26 July 2023 1 7K Report

I am going to simulate the alloy having three elements in it. I want to know how to select the Pseudo Potential for different alloy elements.

Mosab Jaser

Hi Ashwani Kushwaha I think the best way so far to handle the DFT calculation with quantum espresso, is to perform it via Materialssquare platform. You even can create your structure there easily and connect it to the QE module where the suitable Pseudopotential for each element in your structure will be selected for you in easy and soft way. This here the site https://www.materialssquare.com/work and you can also see this video how to do the DFT in general with materialssquare for example here https://www.youtube.com/watch?v=7V2eQkNxKdo. Once done you can still able to download and extract your input structure easily if you don't want to run your DFT on cloud servers.

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