[DFTB-Plus-User] Si-O and O-Si in pbc are not the same.

[Bálint Aradi]

Dear Argo Nurbawono,

> in the pbc Slater-Koster directory, I am confused that Si-O.skf is not
> the same as O-Si.skf. Are there meant to be 2 different sets?

Parts of the integrals between O and Si are stored in O-Si.skf, part of 
them in Si-O.skf. If you're really interested, you can have a look at 
the SK-format at

http://www.dftb.org/fileadmin/DFTB/public/misc/slakoformat.pdf

   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/