[CP2K:5825] Box size in CP2K

Bharat Sharma bharats... at gmail.com
Thu Nov 6 21:01:22 UTC 2014

Hi Alex,
You can find VOLUME (search for keyword) in your output file. Can you
please post or send me here (bharats... at gmail.com) your NPT MD input
file. I had a problem of convergence of volume.

Thank you.


On Thu, Nov 6, 2014 at 3:27 PM, Alex <nedo... at gmail.com> wrote:

> Hi all,
> This may be a strange question due to me not paying attention, but let's
> say I finished a NPT MD simulation and want to carry over the atomic
> positions & box setup to another CP2K simulation, or a different simulator
> altogether. The output I find in the XYZ file gives the atomic positions,
> but where do I get the box size at the last simulated step? Is there a
> special directive in CP2K?
> Thank you,
> Alex
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