[CP2K-user] [CP2K:14006] Unexpected decomposition of molecules during AIMD

[HB H]

Hi,

It seems to me you have a convergence problem. So you have to first choose
a reasonable cutoff value and the basis set, and the functional as well,
before MD calculations.

Plz read the follow instructions:

https://www.cp2k.org/howto:converging_cutoff

https://www.cp2k.org/exercises:2018_uzh_cmest:faq

You get a lot of work to do!
Good luck~
Haibei

冬tlyer <tsd19... at gmail.com> 于2020年10月6日周二 上午11:42写道：

> Hello haibei,
>
> Thanks for you reply.
> I can get your meaning "constrain bood length".  But i try another input
> file in my system, the decomposition did not occur again. And i complare
> the twe file  finding that the some differenence is the QS section , the
> XC_GRID  and the MG_GRID.  So in my mind ,maybe these sections get the AIMD
> to different output. However, i don‘t know what section solve the situation
> of decomposition.
>
> As for fix bood length , I feel it will cause errors in the calculation
> results . But this is only my feelling.
>
> The new input-file and the old input-file as attach is present below.
>
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