[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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