[CP2K:4116] Re: MD-QS: temperature failed to control.

Riping Wang wang.ri... at gmail.com
Tue Oct 23 10:20:09 UTC 2012

Dear Andreas Funk

Thank you very much for suggestion.
I am testing.

With supercell to set in this code, how many atoms are generally satisfied
to stabilize the temperature and volume?

WANG Riping

On 23 October 2012 04:56, Andreas Funk <fu... at chemie.uni-siegen.de> wrote:

> Hello,
> I have two ideas what may happen here. The first idea is that your input
> structure is not in equilibrium. For equilibration, I would recommend
> stronger thermostatting:
>        TYPE CSVR
>        &CSVR
>           TIMECON 0.1
>        &END
> After equilibration you can set your thermostat to a larger time constant
> again.
> The other possibility is that maybe the simulation cell is too small.
> I hope this helps.
> Andreas Funk
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To view this discussion on the web visit
> https://groups.google.com/d/msg/cp2k/-/4PZHUYxF-sgJ.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to
> cp2k+uns... at googlegroups.com.
> For more options, visit this group at
> http://groups.google.com/group/cp2k?hl=en.

WANG Riping
Ph.D student,
Institute for Study of the Earth's Interior,Okayama University,
827 Yamada, Misasa, Tottori-ken 682-0193, Japan
Tel: +81-858-43-3739(Office), +81-858-43-1215(Inst)
E-mail: wang.ri... at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20121023/b836f89f/attachment.htm>

More information about the CP2K-user mailing list