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

[Lakshmi Anil]

Thank You Marcella, I am trying to figure it out how to apply both
potential and charges on the surface. I am still confused about giving
these conditions to my system.

On Thu, Jun 27, 2024 at 3:48 AM Marcella Iannuzzi <marci.akira at gmail.com>
wrote:

> 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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