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
