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

[Bálint Aradi]

Coordinates are in Angstrom in the xyz-files.

Best regards,

Bálint

On 7/5/24 3:27 PM, Achyut Subedi wrote:
> Thank you for the confirmation. Again one more follow up question Dear 
> Dr. Aradi. What would be the units of those coordinates if the 
> velocities are allowed to choose in default setting from Maxwell 
> distribution?
> 
> Are they also in the Angstrom or they will be in atomic units? I guess 
> since the velocities printed out in md.xyz <http://md.xyz> are in AA/ps, 
> the coordinates should also be in Angstrom but I couldn't find anything 
> supporting this in the manual.
> 
> Thank you
> Best regards
> Achyut Subedi
> 
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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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