[CP2K-user] Unexpected decomposition of molecules during AIMD

冬tlyer tsd19... at gmail.com
Tue Oct 6 01:16:17 UTC 2020


Dear users,

I let three moleclues(H2SO4,organic,H2O)  running  AIMD in my computer. But 
after running the Aperiodic molecular system  for a while. I took out the 
track-file to display in VMD. And i find  the  the organic  unexpectedly 
decomposed(as show below).

 So the question is how to change my input file or add some other keyword 
for solve this question.  In other words, what caused my system to 
decompose.The input-file and the molecules inages as attach is present 
below.

thanks!
tlyer
[image: first.jpg][image: final.jpg]
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