[CP2K-user] [CP2K:18464] Re: COM drifting

[Marcella Iannuzzi]

Dear Simone,

The cutoff looks indeed small. 
Does the COM drift by BOMD? Have you tried without COMVEL_TOL? 
Your settings for SGCPMD look strange. 
Have you run the needed tests for the nosy-gamma to find the right 
parameters?

Regards
Marcella

On Friday, February 17, 2023 at 2:25:00 AM UTC+1 Simone Ritarossi wrote:

> 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
>

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