DFT Electric field effect on 2D materials ?

19 July 2022 0 9K Report

When we apply electric field on a 2D material using DFT codes; should we relax the system along with giving electric field OR give the electric field first and get the output and then later relax it without giving the electric field? I used VASP for relaxing a 2D metal and encountered problems in convergence during application of electric field.

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