Dear cp2k-users, I have a problem with COM (center of mass) drifting (along x). I'm running a LANGEVIN (SGCPMD) on my heterostructure, consisting of a GST + TiTe2 (633 atoms), where I consider van der Waals interactions (with DFT-D3). The cutoff is 320 Ry: maybe is it too small? Maybe at a temperature of 600K a gamma of 1.9e-3 is too big? I noticed that by using COMVEL_TOL=0 I have the following behaviour: the temperature of the whole system does not correspond to the average (weighted according to the number of atoms) of the temperatures of the individual atomic species. Many thanks in advance, Simone -- 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/f812ce4b-c55a-4937-b63a-cdc72298e3e9n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/f812ce4b-c55a-4937-b63a-cdc72298e3e9n%40googlegroups.com</a>.