[CP2K:6557] Checking for a True Minima

Olivia Lynes livl... at gmail.com
Fri May 29 11:49:07 UTC 2015

Hi Flo,

Thanks for the clarification, I started with optimisations to get used to 
CP2K input/output and timings for larger systems. I'm moving MD when I add 
in the ions, I have a second question if you don't mind- If I'm adding in a 
+2 ion is it just a case of adding the CORE_CORRECTION tag into my KIND 
section for that atom?

Thank you!


On Friday, May 29, 2015 at 7:52:41 AM UTC+1, Florian Schiffmann wrote:
> Hi,
> 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
> Flo
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