[CP2K-user] [CP2K:16480] Why are broken the structure of cation and anion of ionic liquid after equilibrium run?

z sh zsh192095 at gmail.com
Fri Jan 21 08:48:56 UTC 2022

Hello everyone,

I am trying to do vibrational analysis for the liquid phase system of ionic 
liquids. I am following the tutorial " Computing Bulk Phase Vibrational 
Spectra with CP2k and TRAVIS (2018)". Initially, I have done massive 
equilibration of my system for 6000 steps in 500 K with timecon 10 ps. 
After that I have done nonmassive equilibration run for 6000 steps with 
timecon 100 ps. But, the structure that came out was unreasonable due to 
the structure of the cation and anion are broken. I don't know where the 
problem occurred. Would you please guide me to find the possible reasons? 
The inp files are as follows. 

 Please help me.


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