On Mon, 2013-05-20 at 10:09 +0800, moonfine at mail.sdu.edu.cn wrote: > I want to add an electric field in the direction perpendicular > to the surface to mimic the presence of electrode potential. > How to do this using pwscf?
there are two ways: - a sawtooth potential (option tefield=.true.) - a finite electric field via the Berry phase (option lelfield=.true.) Both are documented (sort of) with examples and in the INPUT_PW.* files P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
