Thank you for your comments and question

simin pahlavi simin.... at
Mon Jul 9 09:23:09 UTC 2018

Hello Yingchun,
Many thanks for your comment.
Actually I just started AIMD with cp2k and the documentation of cp2k is so
poor that I am afraid that I am going the wrong way,. And since the AIMD is
time consuming I hope I could find the answer to my questions in the group.
- I should be thankful if you explain me why you think I should go for a
larger box with CELL_REF, as I have read in this group I should set that to
the final box size which I expect to see and in my case, as I am working in
high pressure, the final box leangth is much smaller than the initial one.
- And about the barostat, yes I saw that they put another thermostat in
barostat but as I have found no documentation to see how it is working I
didn't try it, could you please explain it a little bit more.
Best regards
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