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

[Bálint Aradi]

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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