Thank you for your comments and question

[Yingchun Zhang]

Hi simin,

About your first question, because the cell dimension is expected to vary 
in NPT ensemble, a larger cell might occur at certain timestep, and the 
effective cutoff might not be large enough, have a look at this post  

https://groups.google.com/forum/#!searchin/cp2k/cell_ref|sort:date/cp2k/MWptns1uzi8/eH_SWeghAwAJ 
.  

The same problem can be solved by changing cutoff on the fly, 
as implemented in qbox.


About the second question,   have a look at 

https://groups.google.com/forum/#!searchin/cp2k/barostat$20thermostat|sort:date/cp2k/ulxoy9gXBaY/CALtU9RXlUoJ  
 

You can find an example for this keyword and the reference paper related to 
it there.



I didn't notice the pressure applied in your original post, so the first 
question might not be important given the pressure used.  And the second 
question is also not that important.   >_<||| >_<|||

Yingchun
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