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

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Wed Feb 2 12:55:20 CET 2011


> 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,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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