[CP2K:5825] Box size in CP2K

[Alex]

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.

Alex

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
>>
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