[gpaw-users] Atom adsorption

[Punit Kumar]

Dear GPAW users

I calculated the adsorption energy, Eads, of a H atom on the Ni(111)
surface using GPAW. I have used a 2x2x3 Ni slab and Monkhorst-Pack mesh
with 6x6x1 k-points for Brillouin zone sampling(as given the literature)
and my results were matched with published theoretical data . But when I
want to calculate the adsorption energy for 2x3x3, 3x3x3 and 2x2x4 Ni slab
the how I am going to decide what number of k-points I have to used for
Brillouin zone sampling?

Thank you

Punit Kumar

IIT Bombay
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