[CP2K-user] [CP2K:18461] COM drifting

Simone Ritarossi sim.ritarossi at gmail.com
Fri Feb 17 01:25:00 UTC 2023

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,

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