Dear experts, I am doing electronic structure calculations of van der Waal heterostructure devices. I have done all vc-relaxation and electronic structure calculations. Now I want to introduce an external electric field perpendicular to the 2D system. I have been work on the tutorial examples related to the electric field given in the espresso. How should I start the electric field calculations? Can I start scf calculations with the relaxed parameters for electric field or I have to relax the system for each value of the electric field?
I would appreciate any help on the subject.
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