[CP2K-user] [CP2K:22289] System Explodes After Stable Initial Steps

[Parveen Rawal]

Dear all,
I am a novice to cp2k software and this is my first time performing an AIMD 
simulation with CP2K. 

I have been studying an isolated intermediate for which I have used a box 
of 25x25x25. The simulation runs smoothly up to a certain number of steps 
(see snap1). However, in the very next step, all the atoms suddenly scatter 
away, resulting in an unstable simulation (see snap2 for reference).

Could you please suggest how to address this issue? Is there anything wrong 
with my input file?
*Note:* *snap1* shows the structure immediately before *snap2*.
Any suggestions would be greatly appreciated.
Thank you
Best,
Parveen  
 

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