[Pw_forum] Does total force include dispersion force?

[WF]

Hello everyone,

         I am doing a vc-relax calculation with PBE+D ( with .london. = true
and PBE functional). In the output, an additional part called "Dispersion
forces acting on atoms" is displayed after "Total forces acting on atoms"
after each BFGS cycle. Do the values in total force part already include
dispersion forces ? I am not sure with what I read from the codes.

Thanks very much.

 

------------------------------------

Wu F,

College of Chemistry and Molecular Engineering, Peking University.

------------------------------------

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20111124/4c6a96f5/attachment.html>