[CP2K-user] [CP2K:21232] Re: Energy Minimization with Volume Constraint

[Quentin Pessemesse]

Hello, 
There are some options related to cell symmetry and external pressure in 
the CP2k manual:
https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CELL_OPT.html#CP2K_INPUT.MOTION.CELL_OPT.EXTERNAL_PRESSURE
However, I am not 100% sure on how to constrain the ratios only, but some 
of the symmetry options could help :)
Take care, 
Quentin
Le vendredi 28 février 2025 à 10:38:13 UTC+1, Niccolò Di Eugenio a écrit :

> Hello,
>
> I am trying to perform a cell optimisation on a material at a fixed 
> volume, so only the ratios of the cell parameters to each other are able to 
> change. I need to plot the energy-volume curve for an orthorhombic crystal. 
> Is there anything implemented in CP2k which is able to do such thing, like 
> the application of an external pressure?
>
> Many thanks and cheers,
> Niccolò
>
>
>

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