[CP2K-user] Question: What is the difference bewteen a Geo_Opt and a Cell_Opt?

[Marcella Iannuzzi]

Dear Lucas,

You should use GEO_OPT to optimise the structure of the adsorbate-substrate 
complex.
CELL_OPT is in general used to optimise the cell parameters of bulk systems.
Kind regards
Marcella


On Friday, September 4, 2020 at 6:06:54 PM UTC+2 ban... at gmail.com wrote:

> Dear CP2K community,
>
> I am performing some calculations for water adsorption on transition 
> metals, and I would like to know what is the difference between I GEO_OPT 
> and a CELL_OPT. In this case - molecule adsorption on surface - should I 
> use GEO_OPT or CELL_OPT?
>
> Faithfully yours,
>
> Lucas Bandeira
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200905/45ce77e1/attachment.htm>