[CP2K:5827] Box size in CP2K

Bharat Sharma bharats... at gmail.com
Thu Nov 6 22:20:25 CET 2014


Thank you Alex.

Bharat

On Thu, Nov 6, 2014 at 4:18 PM, Alex <nedo... at gmail.com> wrote:

> 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) 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> 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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