[CP2K:4123] Re: MD-QS: temperature failed to control.

Riping Wang wang.ri... at gmail.com
Thu Oct 25 09:11:22 UTC 2012

Dear Andreas,

Thank you very much for reply.
I use 3 time of c. Now it is with 108 atoms in cell.
The temperature seems controlled with 1500 k with vibration 100-200K.
I read papers, many papers can control temperature within 10K.
Is the vibration in my calculation regarded as enough?

WANG Riping

On 25 October 2012 16:49, Andreas Funk <fu... at chemie.uni-siegen.de> wrote:

> Dear Wang Riping,
> it depends in each case. After a closer look at your input, I think that
> the problem is not in a and b directions, but in c direction. I suggest
> that you double the layers in c direction. This could already solve the
> problem.
> Andreas Funk
> Am Dienstag, 23. Oktober 2012 12:20:10 UTC+2 schrieb Northstar:
>> 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
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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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