How to apply an electric field using VASP?

04 December 2021 1 1K Report

I am interested to see the effects of electric field on the band structure of a 2D material. For this, first I did the atomic relaxation without an electric field. Then I added the electric field in the SCF and band structure steps. Is this approach is right?

In other words, I have not relaxed the atomic geometry in the presence of an electric field, i have only added the electric field in the SCF and band structure steps. So what do you think it is a reasonable approach?

Thanks in advance

Kelvin Anggara

Hi Muhammad,

If you are comparing your calculation with experimental result, I think you should relax your system when the electric field is active. As to how to activate the electric field properly, it has been discussed previously: https://www.researchgate.net/post/Whats-the-proper-setup-for-external-electric-field-of-VASP

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