Force on Nuclei

Pankaj Mishra pkmis... at gmail.com
Mon Oct 14 17:24:49 UTC 2013


Dear All,

I am doing some DFT calculation on water molecule with EF. I am interested 
to know about the forces on nuclei and electrons. Is there some way in CP2K 
by which i can get all forces working on nucleus and electrons?
Looking forward to your response

Thank you so much
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20131014/5a605518/attachment.htm>


More information about the CP2K-user mailing list