[DFTB-Plus-User] Unit confusion in results of DFTB+ calculations

[Bálint Aradi]

Dear Achyut,

The coordinates in the xyz-files are in AA, the velocities (if written) 
in AA/ps.

Sorry, this is indeed not documented in our user manual, although it 
should. I opened an issue to make sure we do not forget about it:

https://github.com/dftbplus/dftbplus/issues/1498

Best regards,

Bálint


On 7/3/24 3:40 PM, Achyut Subedi wrote:
>     Thank you Dr. Aradi for the response. 
> 
>     One more question  I have with the unit confusion. What will be the
>     unit of coordinates in the md.xyz <http://md.xyz> file? as it is not
>     written there, should we consider that it is in au or since we give
>     the velocities in [AA/ps], so should we consider it as in Angstrom?
> 
> 
> 
> -- 
> Best Regards
> Er. Achyut Subedi
> Registered Mechanical Engineer
> (IOE, TU, Nepal)
> +977-9847703110
> 
> _______________________________________________
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> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.uni-bremen.de/en/lmcqm/b-aradi


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