[DFTB-Plus-User] SK_parameters

[Thomas Niehaus]

Hi,

you will need SK files for all element pairs.

- T

On 2/23/24 5:00 PM, keshtan wrote:
> On 2024-02-23 15:05, Thomas Niehaus wrote:
>> Hi,
>>
>> the save answer is yes.
>>
>> The SK parameters have an electronic part and a part for the repulsive
>> potential. If we assume that all atoms of element species A stay far
>> away from all atoms of element species B - or - the geometry does not
>> change, you will only need the electronic part of the A-B interaction.
>> This part is easier to generate.
>>
>> So you could get away with having not all repulsive potentials, buy
>> you need all electronic parts.
>>
>> Best Thomas
>>
>> On 2/23/24 2:40 PM, keshtan wrote:
>>
>>> Hi,
>>>
>>> Must I have all SK parameters for all elements in a molecule
>>> regardless of their bonding situations to be able to run the DFTB+
>>> code?
>>>
>>> Sincerely
>>> _______________________________________________
>>> DFTB-Plus-User mailing list
>>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
>>>
>> https://MailInBlack.univ-lyon1.fr/securelink/?url=https://MailInBlack.univ-lyon1.fr&key=eyJsYW5nIjoiRlIiLCJ1cmwiOiJodHRwczovL01haWxJbkJsYWNrLnVuaXYtbHlvbjEuZnIvc2VjdXJlbGluay8_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 
>>
>>
>> -- 
>> Prof. Dr. Thomas Niehaus
>> Institut Lumière Matière
>> UMR5306 CNRS
>> Université Claude Bernard Lyon 1
>> Domaine Scientifique de La Doua
>> 10 rue Ada Byron
>> 69622 Villeurbanne CEDEX, France
>> -- 
>> Office: Brillouin building, 4th floor, room 006
>> Tel: +33 472 431 571
>> Home page: 
>> https://MailInBlack.univ-lyon1.fr/securelink/?url=http://ilm-perso.univ-lyon1.fr&key=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
>> Lab: 
>> https://MailInBlack.univ-lyon1.fr/securelink/?url=http://ilm.univ-lyon1.fr&key=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>>
> Hi,
>
> Thanks for your reply.
>
> So, if I understood well, it means I cannot use DFTB+ to study 
> structures including gold electrodes and metal elements like Ni or Co.
>
> Sincerely,
>
-- 
Prof. Dr. Thomas Niehaus
Institut Lumière Matière
UMR5306 CNRS
Université Claude Bernard Lyon 1
Domaine Scientifique de La Doua
10 rue Ada Byron
69622 Villeurbanne CEDEX, France
--
Office: Brillouin building, 4th floor, room 006
Tel: +33 472 431 571
Home page: http://ilm-perso.univ-lyon1.fr/~tniehaus
Lab: http://ilm.univ-lyon1.fr
  

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