[DFTB-Plus-User] SK files order sensitivity

[Bálint Aradi]

Dear Linwei,

> Does anyone know the reason for the two files to be different?

Because the X-Y.skf do not contain all integrals between X and Y, just a
subset of them. And Y-X.skf contains the other subset. H-X and X-H are
special, they should differ, but due to a technical trick, you can the
same file for X-H and H-X, provided you take the right one. (Not
recommended).

See the documentation on the SK-file format for more details:

http://www.dftb.org/parameters/introduction/

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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