<div>Dear cp2k-users,</div> I have thermalisation problems with my heterostructure, consisting of a GST + TiTe2 (633 atoms), where I consider van der Waals interactions (with DFT-D3). Initially I have a relaxed structure (CELL_OPT), which I want to thermalise at 600K. I am using the SGCPMD (&LANGEVIN). The problem is that the titanium atoms do not thermalise at 600K, but at a lower temperature, whereas the other atoms do so acceptably. I have also tried thermalising initially with an NVT and then using SGCPMD, but the problem persists. I cannot use TEMP_TOL so as not to affect dynamic properties such as diffusion etc etc. This also happens at 1300K (melting of GST). In general, I have tried different gamma values. I attached the input file. 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/3e5389e6-7aad-49f6-b829-e2ff6440a682n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/3e5389e6-7aad-49f6-b829-e2ff6440a682n%40googlegroups.com</a>.