How to check for spin contamination in CP2K

[Natalie Austin]

Ok. Gotcha. Thank you for your advice!

Natalie

On Tuesday, June 13, 2017 at 1:47:37 AM UTC-4, Matt W wrote:
>
> In your case it is easy - there is no spin polarisation!
>
> In general, probably the only thing you can check for is that the 
>
> 'Integrated absolute spin density  :                               
> 0.0000000000'
>
> is close to an integer. Deviation from close to integer probably indicates 
> DFT breaking, or some such problem.
>
> Matt
>
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