[DFTB-Plus-User] Compiling

[Bálint Aradi]

Hi Jay,

you must set the WITH_DFTD3 CMake variable to True, either by changing 
it in config.cmake or by passing the -DWITH_DFTD3=True option when 
invoking cmake.

Best regards,

Bálint


On 17.08.21 18:21, Jay Johal wrote:
> 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
> https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.bccms.uni-bremen.de%2Fcms%2Fpeople%2Fb-aradi%2F&data=04%7C01%7Cj.johal%40soton.ac.uk%7C34763ab009a446cb5b5708d9618b72e1%7C4a5378f929f44d3ebe89669d03ada9d8%7C0%7C0%7C637648073818151426%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=dEEQLHLz3uCO6dXhDEixJmzc8OYvcEYHuC83pOYCAuo%3D&reserved=0 
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-- 
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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