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

Riping Wang wang.ri... at gmail.com
Tue Oct 23 12:20:09 CEST 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
2012.10.23

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:
>
>     &THERMOSTAT
>        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
>
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-- 
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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
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