No dipole correction will ever compensate a charged slab. Not to mention the fundamental (not numerical) issue raised by Giuseppe. SB
___ Stefano Baroni, Trieste -- http://stefano.baroni.me > On 24 Feb 2021, at 01:35, Kazume NISHIDATE <[email protected]> wrote: > > You should consider the dipole correction. > Dr. Christoph Wolf gives an excellent description about the issue. > I hope it helps you. > > https://christoph-wolf.at/2018/05/02/dipole-correction-in-quantum-espresso/ > >> 2021/02/24 6:33、Marcelo Albuquerque <[email protected]>のメール: >> >> Or to avoid the generated macroscopic electric field, would be a good idea >> to use a charged plate (variable gate in pw.x input) placed close to the >> molecule? >> > > best regards > kazume > 敬具 西館 > > [email protected] > [email protected] > > > > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
