[CP2K:5825] Box size in CP2K

Alex nedo... at gmail.com
Thu Nov 6 21:18:51 UTC 2014

Hi Bharat,

I'll check it out, thank you. NPT simulations of small ensembles are very 
sensitive to the barostat time constant, so for any relaxations I go with a 
relatively long time constant. There's just no way around this, it all 
arises from the pressure tensor definition. See attached input. This 
simulation causes crystal restructuring, but this is just a test.


On Thursday, November 6, 2014 2:01:26 PM UTC-7, bharat wrote:
> Hi Alex,
> You can find VOLUME (search for keyword) in your output file. Can you 
> please post or send me here (bhara... at gmail.com <javascript:>) your NPT 
> MD input file. I had a problem of convergence of volume. 
> Thank you. 
> Bharat
> On Thu, Nov 6, 2014 at 3:27 PM, Alex <ned... at gmail.com <javascript:>> 
> 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
>>  -- 
>> You received this message because you are subscribed to the Google Groups 
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an 
>> email to cp2k+... at googlegroups.com <javascript:>.
>> To post to this group, send email to cp... at googlegroups.com <javascript:>
>> .
>> Visit this group at http://groups.google.com/group/cp2k.
>> For more options, visit https://groups.google.com/d/optout.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20141106/6ac61cbf/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: al_md_csvr.inp
Type: chemical/x-gamess-input
Size: 1443 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20141106/6ac61cbf/attachment.inp>

More information about the CP2K-user mailing list