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

[Maxime Van den Bossche]

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>:

>
> 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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> End of DFTB-Plus-User Digest, Vol 67, Issue 10
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