[DFTB-Plus-User] Molecular dynamics

[Bálint Aradi]

On 03/26/2012 09:45 PM, Mogus Mochena wrote:
>   TimeStep = 400.0e-15                #Time interval between two MD step

 Please note that all input units in DFTB+ are ATOMIC UNITS unless
specified explicitely differently. So your time step is practically
zero. If you meant seconds then you should issue

  TimeStep [s] = 400e-15

  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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