[DFTB-Plus-User] Compiling

Bálint Aradi aradi at uni-bremen.de
Tue Aug 17 16:29:29 CEST 2021


Hi Jay,
> Can I just change it to:
> 
>    Dispersion = SimpleDftD3 {
>      Damping = BeckeJohnson {
>        a1 = 0.841
>        a2 = 3.834
>      }
>      s6 = 1.0
>      s8 = 0.0
>    }

No. As "SimpleDftD3" allows only one damping function, all parameters 
are within a single block:

Dispersion = SimpleDftD3 {
   a1 = ...
   a2 = ...
   s6 = ...
   s8 = ...
}

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/


-------------- next part --------------
A non-text attachment was scrubbed...
Name: OpenPGP_signature
Type: application/pgp-signature
Size: 840 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20210817/48b3e08c/attachment.sig>


More information about the DFTB-Plus-User mailing list