Ionized surface atoms in external electric field

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dholec · #1 Post by **dholec** » Thu Jun 13, 2013 8:44 pm

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

#2 Post by **admin** » Fri Jun 14, 2013 10:58 am

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

tlchan · #3 Post by **tlchan** » Fri Jun 14, 2013 1:39 pm

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