[CP2K-user] Diffusion Coefficient

Raghvender rvragh... at gmail.com
Tue Apr 21 20:58:43 UTC 2020

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.
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