[Wien] Surface adsorption

[Laurence Marks]

Technically you can use create_add_atom_clmsum_lapw.

However, this may lead to a garbage calculation. You need to think
carefully about the problem, look at prior literature for related systems
and obey the basic rules of chemistry. If you do not do this you will end
up with results which are self-consistent, but have zero relevance.

I will confidently say that at least 50% of dft calculations of surfaces
are garbage because the authors violate undergraduate chemistry and/or have
nonsense structures.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Mon, Sep 24, 2018, 7:37 AM Riyajul Islam <riyajul80 at gmail.com> wrote:

> Dear Wien2k users,
> How to put a molecule or an atom on the surface of an structure for
> surface adsorption study?
>
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