[CP2K-user] Is there a way to print the density of my cluster of atoms or molecule?

Dev Rana dev.... at gmail.com
Wed May 27 17:05:58 UTC 2020


I'm running an NPT DFT based MD on an Al64 block at 1000K. I've set up my 
initial crystal to have the right density (2.735 g/cm3) based on the 
density of molten Al at 1000K. As my MD progresses, I'd like to make sure 
that the density is remaining the same or near enough. Is there a print 
command that would give me the density of my molten block per MD step? I'd 
like to plot density vs time. 

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