[QE-users] Adsorption energy between charged slab + anion

[Kazume NISHIDATE]

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 <marcelofilho at id.uff.br>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

nisidate at iwate-u.ac.jp
kazume.nishidate at gmail.com