[Wien] Surface adsorption

[Riyajul Islam]

But how to make the structure file for this using Wien2k.

On Mon, 24 Sep 2018, 6:15 pm Laurence Marks, <L-marks at northwestern.edu>
wrote:

> 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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