Dear all I have a question about pwscf calculation. I want to simulate capacitor with 2 layers of si2bn (metal for electrode) and 1 layer of hBN ( insulator for dielectric) . Then I want to apply electric field and calculate the charge on electrode planes. at the end I get capacity of capacitor with equation c=q/v is that correct simiulation? and can I use from quantum espresso calculation for it? which one of pwscf outputs is useful for calculate total charge on electrodes? one way that I think about it is : 1-run scf with electric field 2- run pp.x 3- run avrage .x 4- use maximum of charge in place of electrodes planes With kind regards, javdani
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