[Wien] Surface adsorption

[Laurence Marks]

N.B., if you want a specific example of how to do this properly, or at
least in my opinion properly, look at *DOI:* 10.1021/acs.jpcc.8b07128

On Mon, Sep 24, 2018 at 7:55 AM, Laurence Marks <L-marks at northwestern.edu>
wrote:

> 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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>>


-- 
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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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