Hi Giovanni,
Thank you for your answer! I do have some follow-up questions if you don't mind.
When converging the clean slab, which electronic properties do you propose to
look at for convergence? Because up until now, I have only done convergence
tests by looking at the total energies of my sy
Strictly speaking, you should get convergence of the clean slab first,
concerning both the slab thickness and the vacuum. Consider that thin
slabs might suffer from "quantum confinement" effects, so it is important
to look at the changes of the electronic properties if you are interested
in accurat
Dear QE users,
I'm creating a slab for studying adsorption of small molecules (around 6-8
atoms in length) and want to converge both the slab thickness and vacuum width.
However, I don't fully understand how to do this properly... For the
convergence of the slab thickness, I was thinking about
