Averaged electrostatic potential in VASP charged cell

01 January 1970 0 7K Report

Hi all!

I am trying to calculate the grand canonical energy based on the charged cell calculation. To do this, I need to correct the scf energy by integrating the average electrostatic potential over the charge values (eq. 15 from this article Article Publisher's Note: First principles reaction modeling of the ...

, see picture). But when you use the charged cell calculations in VASP (setting NELECT value), it sets to zero by definition. How then can I observe this inegral?

I've read that I can use the vacuum level value (Vvac) instead. In this case, I need to take the Vvac in the plauteu region far enough from the surface and plot Vvac = f(q). This function is linear for my case, which is good, but I am not sure if I can replace Vtot with Vvac.

Can anyone explain how I should do this?

Best wishes,

Liana

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