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

[Bálint Aradi]

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,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 262 bytes
Desc: OpenPGP digital signature
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20111010/11986c5e/attachment.pgp>