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

ban...@gmail.com bandeir... at gmail.com
Fri Sep 4 16:06:54 UTC 2020


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
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