[CP2K-user] [CP2K:21098] Energy minimisation with volume constraint

[Ashley Dickson]

Hi all,

I've been trying to find how I would 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. Basically, I'm doing this to plot the volume 
energy curve for an orthorhombic crystal. Is there anything implemented in 
CP2k that I've missed in the docs which is able to achieve this? I though 
that maybe an external pressure could be used in some way but i'm quite 
unsure how to approach this. 

Many thanks for any help,
Ashley

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/249e0aa4-0d2e-4391-ae39-e56d763675e1n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250130/9f6b958c/attachment.htm>