[CP2K-user] [CP2K:16570] Re: Cell vectors/box lengths in BOMD NPT simulation.

[Marcella Iannuzzi]

As for every other print key in cp2k input, you can specify it as you like, 
with 

   - FILENAME 
   <https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/PRINT/CELL.html#list_FILENAME>

Regards
Marcella
On Tuesday, February 8, 2022 at 2:21:29 PM UTC+1 nihar... at gmail.com wrote:

> Thank you, Marcella.
> But in which file will it write or in other words, how to give a specific 
> filename in which
> it will write cell vectors as a function of time.
>
> Best regards
> Niharendu Choudhury
>
>
>
> On Tue, Feb 8, 2022 at 3:35 PM Marcella Iannuzzi <marci... at gmail.com> 
> wrote:
>
>>
>> Dear Niharendu Choudhury
>> There is a print key for that
>> CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / MOTION 
>> <https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION.html> / PRINT 
>> <https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/PRINT.html> / CELL 
>> <https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/PRINT/CELL.html>
>>
>> Regards
>> Marcella
>>
>> On Tuesday, February 8, 2022 at 11:02:25 AM UTC+1 nihar... at gmail.com 
>> wrote:
>>
>>> Dear experts,
>>> I am running BOMD in NPT ensemble for a simple 64 molecule water system. 
>>> How can I get the Cell vectors/box lengths, a, b, c in every time step or 
>>> every nth time steps?
>>> What should be the command to write those values in a file as a function 
>>> of time step?
>>>
>>> Any prompt help is highly appreciated.
>>>
>>> Regards
>>> Niharendu Choudhury
>>>
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>>
>
>
> -- 
> ---------------------------------------------------------
> Dr. Niharendu Choudhury 
> Scientific Officer 
> Theoretical Chemistry Section
> Chemistry Group
> Bhabha Atomic Research Centre
> Mumbai- 400 085, India.
> ---------------------------------------------------------
> Ph: Off: +91-22-2559 5015 <+91%2022%202559%205015>
> Home  : +91-22-2552 7832 <+91%2022%202552%207832>
> Official email: nih... at barc.gov.in
>

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