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

[Vladimir Rybkin]

Dear Dev,

CP2K print the volume of the cell. Since density=mass/volume and your mass 
does not change it's straightforward to control your density.

Yours,

Vladimir

среда, 27 мая 2020 г., 19:05:58 UTC+2 пользователь Dev Rana написал:
>
> Hello,
>
> 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. 
>
> Thanks!
> Dev
>
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