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? <img alt="微信截图_20230429141053.png" width="534px" height="373px" src="cid:a627b155-b9b7-4114-91d7-0d19f7828192" /> -- 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 <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/3aa63c29-9fcb-4aa8-b574-79bf2114d90fn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/3aa63c29-9fcb-4aa8-b574-79bf2114d90fn%40googlegroups.com</a>.