Hi,
I am having some issues with using charged cells for adsorption energies.
Is it correct that the adsorption energy will be:
Ead = charged adsorbate on mineral surface energy - energy of charged adsorbate - energy of mineral surface
I think the issue is the charged adsorbate on the mineral surface energy which I will attach on this thread. Maybe the INCAR doesn't make sense? I changed the NELECT to have 2 more electrons as carbonate has a charge of 2-.
Many thanks,
Jess