[CP2K-user] [CP2K:16468] please guide me to find the possible reasons for the producted unreasonable structure of ionic liquid using cp2k ab initio

[z sh]

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.

 Thanks.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/f8237441-e4d4-4787-a64f-8130af9a447en%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220119/660a2369/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: ionic liquid- nonmassive run.inp
Type: chemical/x-gamess-input
Size: 14858 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220119/660a2369/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: ionic liquid-massive run.inp
Type: chemical/x-gamess-input
Size: 14801 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220119/660a2369/attachment-0001.inp>