[DFTB-Plus-User] ASE with DFTB

[Bálint Aradi]

On 11/6/18 12:24 PM, thong leng Lim wrote:
> Sorry to interrupt.
> 
> If you are using Au parameter meant for cluster, then using it on
> crystal would give you wrong result. So it has nothing to do with ASE.
> May be I am wrong. 

You can look up the parameterization paper for the auorg set, which is
also mentioned in the README:

https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.24046

It contains a details about the system, which the performance has been
checked for. Actually, lattice constants of various bulk phases were
quite satisfactory compared to DFT.

  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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