[CP2K-user] About cell optimisation

Matt W mattwa... at gmail.com
Thu May 6 15:15:16 UTC 2021


What you can do is set a use a CELL_REF
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 

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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