[CP2K-user] [CP2K:16567] Re: Cell vectors/box lengths in BOMD NPT simulation.

Marcella Iannuzzi marci.akira at gmail.com
Tue Feb 8 10:05:11 UTC 2022

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 


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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