[CP2K:6557] Checking for a True Minima

Florian Schiffmann flosch... at gmail.com
Fri May 29 06:52:41 UTC 2015


it might be that I misunderstand what you intend to do but for water boxes, 
i.e. a liquid, it is not meaningful to do optimizations. The energetic 
minimum should be the crystal or ice in your case. As liquids only exist at 
finite temperature you might have to sample using MD. 
If you are working with ice structures then normal mode analysis can be 
used just the way everbody else described


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150528/5942243f/attachment.htm>

More information about the CP2K-user mailing list