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

HB H haibe... at gmail.com
Tue Oct 6 06:39:28 UTC 2020


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:



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

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.
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/CAECQVt8VggY4hO0FjdegEOruAZYgk32kqt8RnHvgWFO6UiLEOw%40mail.gmail.com
> <https://groups.google.com/d/msgid/cp2k/CAECQVt8VggY4hO0FjdegEOruAZYgk32kqt8RnHvgWFO6UiLEOw%40mail.gmail.com?utm_medium=email&utm_source=footer>
> .
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201006/1bc75e93/attachment.htm>

More information about the CP2K-user mailing list