[DFTB-Plus-User] Format of the Slater-Koster files

[Roozbeh Anvari]

Dear Balint,

thank you for your help,

Best regards,
Roozbeh




On Thu, Sep 19, 2019 at 5:08 AM Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Roozbeh,
>
> > I wonder why the overlap values are so large, are not the RAW values
> > normalised ?
>
> The first few lines are only placeholders (historical heritage...).
> Aftert that, the overlap integrals are less than one. For homonuclear
> cases, identical orbitals (e.g. H-H  Sss0) give values close to 1 (makes
> sense), while different orbitals or heteronuclear cases yield values one
> order of magnitude lower.
>
> > To check this, I am searching where skHamCont and skOverCont  are read
> > from  .SKF but have not found it yet,
>
> The reading of skf and construction of the containers happens in
> multiple steps at multiple places:
>
>
> https://github.com/dftbplus/dftbplus/blob/master/prog/dftb+/lib_type/oldskdata.F90
>
>
> https://github.com/dftbplus/dftbplus/blob/1a31db05a60ad37ce9013b66dca4388a94b72817/prog/dftb%2B/lib_dftbplus/parser.F90#L2526
>
>
> https://github.com/dftbplus/dftbplus/blob/master/prog/dftb+/lib_dftb/slakocont.F90
>
>
> I hope this helps.
>
>   Best regards,
>
>   Bálint
>
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>
>
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