[CP2K-user] [CP2K:19210] Total force calculated by cp2k is not zero

Junbo Lu lujunbo15 at gmail.com
Sun Aug 27 15:28:33 UTC 2023


Dear all cp2k experts,
  I performed DFT calculations for a lot of systems using CP2K. I found 
that the forces on each atom always do not sum up to zero. In principle, 
the total force should be zero because of translational symmetry of the 
system. This fact can be reproduced by VASP.
  With my best regards,
  Junbo

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/d1758a7f-2ddf-4e0d-bb0f-3d2cd6284e96n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230827/11f6f6b3/attachment.htm>


More information about the CP2K-user mailing list