[CP2K-user] [CP2K:18158] box become larger when doing MD simulation in NVT ensemble

[Thomas Kühne]

Dear Moon, 

as is customary the coordinates in the output are not folded back into your cell in order to be able 
to easily compute transport properties such as the translational diffusion constant via mean squared 
displacements. Hence, even though internally periodic boundaries are properly taken into account 
you may have the sensation that the atoms are spreading out when visualizing them. 
If that is case everything everything is fine, but you can fold the coordinates back into the cell when 
visualizing them. 

Best, 
Thomas Kühne

> Am 06.12.2022 um 05:10 schrieb Moon Moon <yuegrit at gmail.com>:
> 
> Thank you for your comments.
> The displacement of the atoms is indeed larger and larger, but they don't move  to replicas of the box. 
> I am confused with this phenomenon.
> 
> 在2022年12月5日星期一 UTC+9 19:01:56<Marcella Iannuzzi> 写道：
> 
> ?
> 
> By NVT the volume of the simulation cell is constant. 
> Maybe the displacement of the atoms is larger and larger and you see them moving to replicas of the simulation cell.
> Regards
> Marcella
> 
> On Monday, December 5, 2022 at 5:14:37 AM UTC+1 yue... at gmail.com <applewebdata://6D6BC88A-63A3-4328-AB60-43F1ECC84E86> wrote:
> hi,  could you please help me ?
> When doing MD simulation in NVT ensemble, my simulation box was found become larger and larger. I can't solve this problem.
> Attachment are my files. 
> Any suggestions will be welcomed.
> 
> 
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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726

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