[CP2K-user] [CP2K:18742] Running NVT with CP2K, atoms running out of the box with periodic boundary conditions

[陈东]

When I was using xTB to run NVT with Xe atoms in graphite crystals, I found 
that it was a periodic boundary condition, but the Xe atoms that crossed 
the boundary did not reach the other side of the box, but instead ran out 
of the box. What happened?
[image: 微信截图_20230429141053.png]

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