[DFTB-Plus-User] Where could I get the script "band2dat"?

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Mon Oct 10 21:38:54 CEST 2011

Dear Tokoyama,

> Second Question
> Is "Total forces" of DFTB+(in detailed.out) analytic force or numerical force?

 Does it really matter? Most components are analytical, derivatives of
the non-scc matrix and overlap elements are done by numerical derivation.

 Best regards,


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

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