[CP2K-user] [CP2K:20388] Re: About the external potential

[Marcella Iannuzzi]

Hi Lakshmi

You are not applying an electric field, but an external potential that acts 
directly on the coordinates. 
Just as a warning,  adding charges when dealing with metallic systems and 
adsorption is not straightforward.

Regards
Marcella

On Wednesday, June 26, 2024 at 6:16:01 PM UTC+2 lakshmi... at gmail.com wrote:

> Hi everyone,
>
> I am trying to apply both an electric field and excess charge 
> simultaneously to my system. However, when I attempted to apply both, the 
> adsorption energy I obtained was much lower than expected. Previously, when 
> I applied only the electric field in my calculations, the energy was higher 
> than what I obtained when there was excess charge in my system.
>
> Specifically, I am applying a field of 0.25/A0 along the Z-direction. 
> Could anyone please help me identify the error in my calculation? I have 
> attached the input file for reference.
>
> Looking forward to your reply.
>
> Have a nice day!
>
> Lakshmi
>

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