About cell optimisation

[ivansc...@gmail.com]

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.

[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

[Ivan Scivetti]

Thanks Matt,

Best wishes

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