[CP2K-user] [CP2K:21474] The total force calculated by CP2K is not zero

[liu dongfei]

Hi all, I’m currently simulating a pure water system with CP2K. Despite 
configuring appropriate convergence criteria (e.g., *CUTOFF*, *REL_CUTOFF*, 
and *EPS_SCF*), the total forces from the calculation do not converge to 
zero. Attached is my input configuration. 
Could anyone provide insights into potential causes or recommend literature 
discussing this specific issue? 
Thanks in advance!

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