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Dear VASP users,

I would like to calculate the energy needed to detach an ionized surface ad atom in the presence of an electric field.

Is there a way, how to tell VASP that a particular atom should have one valence electron less? Or would I need a completely new POTCAR representing this ion?

Thanks,
David

All you can define is the total number of electrons. POTCARs are available for neutral atoms only.

You can check if the highest occupied state is localized on the adatom. If yes, simply having a smaller NELECT will do the job.