[DFTB-Plus-User] Compiling

[Jay Johal]

Hi Bálint,

Thank you for your help so far. With a more up to date compiler I managed to get everything installed, however I assumed when I downloaded the dftd3 external it would be included in the build, but it seemingly still is not. Do I need to change one of the config/make files in order for it to be included in the build?

Thank you
Jay
________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Bálint Aradi <aradi at uni-bremen.de>
Sent: 17 August 2021 15:29
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] Compiling

CAUTION: This e-mail originated outside the University of Southampton.

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
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