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

[Stefano Baroni]

No dipole correction will ever compensate a charged slab. Not to mention the fundamental (not numerical) issue raised by Giuseppe. SB

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Stefano Baroni, Trieste -- http://stefano.baroni.me

> On 24 Feb 2021, at 01:35, Kazume NISHIDATE <nisidate at iwate-u.ac.jp> 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 <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
> 
> 
> 
> 
> 
> 
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