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henniggroup / VASPsol

Solvation model for the plane wave DFT code VASP.
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Potential vs z calculated using VASPsol? #66

Closed anwin-john closed 2 years ago

anwin-john commented 2 years ago

image Can you explain why there is a sharp peak in the end of the simulation cell? Is it because the VASP is trying to set the average electrostatic potential to 0? The system is Cu(111) with CO adsorbed on it with 3 water molecules.

ericfonseca95 commented 2 years ago

Hello,

This graph shows you have a dipole across your system. Additionally, the peak is likely due to the bound charges on the surface of your metal. Please confirm this with your bound charge file (RHOB). Also, please message me with questions. Issues are for bugs with the code. Thanks!

Eric Fonseca

anwin-john commented 2 years ago

I am incredibly sorry again to reply to this thread. May I know how to message you directly? Like the medium through which you are comfortable. I couldn't see your mail address in your account.

ericfonseca95 commented 2 years ago

No problem! 😄 I started a discussion page on the VASPsol GitHub. This is just an effort to help keep things organized. Thank you for your questions!