[CP2K-user] [CP2K:18466] Re: COM drifting

Simone Ritarossi sim.ritarossi at gmail.com
Fri Feb 17 13:58:55 UTC 2023

Dear Marcella,

I chose the cutoff as the minimum possible. Without COMVEL_TOL there is 
drifting (along x) that must not be there. I would like to solve the 
drifting without the forcing of COMVEL_TOL (e.g. by increasing the cutoff 
so that the forces can be calculated better? )
The noisygamma was chosen from previous simulations on almost identical 
systems, as advised by the supervisor.
Why do you say that " Your settings for SGCPMD look strange." ?

Many thanks in advance,
Il giorno venerdì 17 febbraio 2023 alle 10:12:09 UTC+1 Marcella Iannuzzi ha 

> 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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