[Pw_forum] binding energy for water adsorption at certain surface

[Paolo Giannozzi]

vega lew wrote:

> I want to calculate the binding energy for water adsorption at certain 
> surface.

binding energy = E(water+surface)-E(surface)-E(water).
All energies should be calculated with the same cell,
cutoff, k-points, at the equilibrium geometry of the
respective system, i.e. E(water) for an isolated water
molecule, not the water molecule in the geometry after
adsorption

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy