[CP2K-user] [CP2K:21213] Energy Discrepancy in NPT Equilibration

[ozasvita]

  I am running NPT equilibration simulations, and I’ve noticed that in some 
cases, the sum of kinetic and potential energy equals the total energy, 
while in others, there is a discrepancy. Has anyone encountered this before 
or knows what might be causing this behavior?  

-- 
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 visit https://groups.google.com/d/msgid/cp2k/bc2be3b9-f07d-4235-9af2-51283132415en%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250226/0a0a024b/attachment.htm>