[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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