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

Bálint Aradi aradi at uni-bremen.de
Thu Sep 19 11:08:39 CEST 2019

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:




I hope this helps.

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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