[CP2K-user] About cell optimisation

[Matt W]

No.

What you can do is set a use a CELL_REF
https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL/CELL_REF.html
to fix the plane wave basis whilst doing a cell_opt. If you set this 10-20% 
bigger than your expected cell dimensions you should get a fairly unbiased 
optimisation.
Matt

On Thursday, May 6, 2021 at 9:17:30 AM UTC+1 iva... at gmail.com wrote:

> Dear CP2K community,
>
> Is it possible to optimise a simulation cell for a bulk system by changing 
> the angles (shape) of the cell while keeping the cell volume fixed?
>
> Thanks a lot.
>
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