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

[Andreas Funk]

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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