[CP2K-user] [CP2K:17230] total force calculated with cp2k not zero

[Andy]

I performed DFT calculations for a box of 64 water molecules under Periodic 
Boundary Condition using CP2K. I found that the forces on each atom do not 
sum up to zero, as shown in the attached figure. But the total force should 
be zero due to translational symmetry of the system. Any idea of what 
happened?

I used revPBE0 hybrid functional with TZV2P basis set.


Best,


Andy


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