How to check for spin contamination in CP2K

[Natalie Austin]

Yes I'm using smearing and so I believe that's why I get that warning. But 
what do you mean by my "input and output would help figure out what 
happens?"

Natalie

On Monday, June 12, 2017 at 6:33:25 AM UTC-4, Vladimir Rybkin wrote:
>
> Dear Natalie,
>
> there is spin control in CP2K when spin-unrestricted calculations are 
> performed with integer occupation numbers for the orbitals, i.e. with 
> default settings.
> It looks like this:
>
> Integrated absolute spin density  :                               
> 1.0205992811
> Ideal and single determinant S**2 :                    0.750000       
> 0.750495
>
>
>  You are probably using smearing. In any case, your input and output would 
> help to figure out what happens.
>
> Your,
>
> Vladimir
>
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