[Wien] Surface adsorption

[Riyajul Islam]

Thank you so much for your help

On Mon, 24 Sep 2018, 6:59 pm Laurence Marks, <L-marks at northwestern.edu>
wrote:

> 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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