[CP2K-user] [CP2K:18467] Re: COM drifting

[Simone Ritarossi]

Would a value of 600 ry be exaggerated? Also, perhaps DFTD3 requires higher 
cutoffs?

Il giorno venerdì 17 febbraio 2023 alle 14:58:55 UTC+1 Simone Ritarossi ha 
scritto:

> 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,
> Simone
> Il giorno venerdì 17 febbraio 2023 alle 10:12:09 UTC+1 Marcella Iannuzzi 
> ha scritto:
>
>> 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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