[CP2K-user] [CP2K:21214] 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?  

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