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

[Riping Wang]

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
2012.10.25



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
>>
>>  --
> 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/-/WCA_nKSA3uIJ.
>
> 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/20121025/48531d95/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: alpo4-13-1.ener.1_4.pdf
Type: application/pdf
Size: 51231 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20121025/48531d95/attachment.pdf>