[DFTB-Plus-User] Total Mermin and Total MD

[Bálint Aradi]

Hi,

> 
> May I know what's the difference between the "  Total Mermin energy" and "
> Total MD energy"?
> 

 E(Mermin) = E(Total) - T*S
 E(TotalMD) = E(Kinetic) + E(Total) - T*S

T is the temperature, S the entropy.

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


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