[CP2K-user] [CP2K:18413] SG-CPMD - Thermalisation problem

Simone Ritarossi sim.ritarossi at gmail.com
Mon Feb 6 16:25:48 UTC 2023

Dear cp2k-users,

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,

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