[CP2K-user] [CP2K:18423] Re: SG-CPMD - Thermalisation problem

Marcella Iannuzzi marci.akira at gmail.com
Wed Feb 8 10:59:56 UTC 2023

Dear Simone, 

You may define the thermal regions and set tuned  noisy gamma for each 
region independently.
CP2K_INPUT <https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT.html> / 
MOTION <https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION.html>
 / MD <https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION/MD.html>


On Monday, February 6, 2023 at 5:25:48 PM UTC+1 sim.ri... at gmail.com wrote:

> 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,
> Simone

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