About the external potential

[Lakshmi Anil]

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

[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

[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.

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