[CP2K-user] [CP2K:13148] Diffusion Coefficient

Thomas Kühne tku... at gmail.com
Wed Apr 22 08:51:07 UTC 2020

Dear Raghvendar, 

without full input file and units it’s hard 
to give any potentially useful advise. 


> Am 21.04.2020 um 22:58 schrieb Raghvender <rvragh... at gmail.com>:
> Hi everyone,
> I am trying to simulate TeO2 amorphous system at 1000K with 180 atoms (60 Te). So, the way I did was to generate a random configuration followed by 5ps of the run at 300K. Then I did the same for 600K. After that I increased the temperature to 1000K. 
> So, my problem is I have already simulated my system for 70ps but still, the diffusion coefficient I am getting is of order of (10e-6). I want this to be order of (10e-5). How can I get that?? 
> I am using RINGS code to calculate the diffusion coefficient.
> Thanks
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Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
tdku... at mail.upb.de

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