[CP2K-user] [CP2K:14005] Unexpected decomposition of molecules during AIMD

HB H haibe... at gmail.com
Tue Oct 6 02:55:12 UTC 2020

Hi 冬,

1). Talk to your superviser if you are a student~

2). The reason that the organic unexpectedly decomposed is probabaly that
it wants to decompose at current conditions (i.e. NVT, 300K, etc).

3). You can prevent it from happening by constraining or fixing bond length
in MD calculations, if you konw what you are doing.

Good luck!

冬tlyer <tsd19... at gmail.com> 于2020年10月6日周二 上午9:16写道:

> 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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