[CP2K-user] [CP2K:15302] Re: About cell optimisation

[Ivan Scivetti]

Thanks Matt,
Best wishes

On Thu, 6 May 2021 at 16:15, Matt W <mattwa... at gmail.com> wrote:

> 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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