John Kattirtzi jkatt... at
Mon Oct 3 16:09:49 UTC 2016


Thanks, that made a big difference. 

I'm now looking at the VCOM and comparing that to what is in the output 
file 'Centre of mass motion (COM)'. I calculate VCOM_x = Sum_i (v_xi*mi)/M. 
The units from the output are not clear. Is there a different approach for 
calculating VCOM with periodic boundary conditions? Even my sign is wrong. 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list