[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/
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