[Wien] Surface adsorption

[Laurence Marks]

You create a surface slab model with a chemically realistic surface, and a
reasonable vacuum, then add an atom or molecule. Supercell can help, but do
not assume it will produce a valid structure.

There is no reliable automatic tool for this, you will need to do it by
hand aided by a tool to look at the structure. The best computer to use is
the one above your eyes.

_____
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, 7:50 AM Riyajul Islam <riyajul80 at gmail.com> wrote:

> 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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