Dear all,
I am trying to study the effect of water vapor on NiAl/Al2O3 interface using VASP. In order to do this, I will have to study H+ in the system.
How can I set up the H proton in the INCAR file? Should I still use the normal pseudopotential file of H atom?
Thank you.
Jordan
Dear Jordan，
VASP provides the NELECT parameter to control the total number of valence electrons in the system. As far as I know, it is only necessary to add the information about NELECT in INCAR, and there is no need to modify the pseudopotential. You can check the VASP manual for more details.
https://www.vasp.at/wiki/index.php/NELECT
Best,
Zihan
The other answer is quite correct, but let me expand a bit. If you want to study H+ in the presence of other atoms, there's no way to control the charge of the H in particular. You can only control the charge of the whole system. VASP should find the lowest energy configuration for the electrons (assuming it converges correctly), and if that lowest energy configuration includes H+, then that's what you'll end up with. You can estimate the charge after the fact to see what hapened (e.g., Hirshfeld or Bader). If the neutral system features H+, then you can study H+ without setting NELECT. You have to decide what physically makes the most sense with respect to the total charge.
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