[DFTB-Plus-User] SK files generation and optimization

[Linwei Li]

Dear Maxime,

Thank you so much! I'll try them first.

I think SKGEN is currently only available for uni-bremen internal use.

Thanks again.

Sincerely,

Linwei

On 3/14/2020 9:01 PM, Maxime Van den Bossche via DFTB-Plus-User wrote:
> Dear Lin,
>
> I don't know exactly what the skgen tool is supposed to do,
> but I presume it is mainly for generating Slater-Koster tables.
>
> If you want an alternative, you might be interested in "Hotcent",
> https://gitlab.com/mvdb/hotcent
> which was originally based on the SK generator in "Hotbit",
> https://github.com/pekkosk/hotbit
> as well as "Tango" for fitting repulsive potentials:
> https://gitlab.com/mvdb/tango
>
> Note: presumably SKPAR does not interface to the above codes,
> so if you want to stick to SKPAR, you'll probably need skgen.
>
> Best,
> Maxime
>
>
> Op za 14 mrt. 2020 om 07:00 schreef 
> <dftb-plus-user-request at mailman.zfn.uni-bremen.de 
> <mailto:dftb-plus-user-request at mailman.zfn.uni-bremen.de>>:
>
>
>     Dear users and developers,
>
>     Sorry to bump this again. Since SKGEN is not available, is there any
>     similar SK file generator?
>
>     Sincerely,
>
>     Linwei
>
>     On 2/21/2020 5:10 AM, Linwei Li wrote:
>     > Dear users and developers,
>     >
>     > I'm planning to use DFTB+ on amorphous semiconductors simulations.
>     > However, there is no available parameters for some of the element
>     > (i.e. for IGZO systems). To generate essential parameter sets, I
>     > downloaded SKPAR. But when I'm trying the Si example, I find that
>     > there is code missing for skgen command.
>     >
>     > I have also searched for relative topics from previous email
>     > conversations, I find in one of the reply, Dr. Bálint said the
>     > parametrization tools will be included in future update of DFTB+
>     code.
>     > While according to the time when this conversation took place, the
>     > DFTB+ version was 19.1, during cmake compilation of the newly
>     > downloaded DFTB+ I noticed that the version has been updated to
>     19.2
>     > (although the webpage still says 19.1 is the current version),
>     but I
>     > didn't find any module correlates to parametrization.
>     >
>     > Sincerely,
>     >
>     > Linwei
>     >
>
>
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