Has anyone tried to calculate adsorption energies with exciting? I would like to calculate the adsorption energy of a hydrogen atom on a (2x2) Ru(0001) surface consisting of 4 layers using PBE. So, I need to do three calculations: Eads=E(HRu)-E(H)-E(Ru). Since I am only interested in an energy difference, I should get a lot of error cancellation, so I think something like 6x6x1 k-points should do. Can exciting do this (16 Ru atoms plus one H atom)?

I would like to use the adsorption energy as the *correct* value without any pseudopotential errors or basis set errors and compare this number with what I get from other DFT codes. Is this realistic?

Jens Jørgen

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