How to check for spin contamination in CP2K

[Natalie Austin]

Hi Vladimir,

I've attached one of my input and output files. 
I have been using smearing based on reading that it is necessary for 
convergence in metallic systems. Do you know if there is a way to calculate 
how much contamination there in CP2K if smearing is implemented?

Natalie 

On Monday, June 12, 2017 at 11:40:39 AM UTC-4, Vladimir Rybkin wrote:
>
> Dear Natalie,
>
> I meant your input and output files. In any case, spin contamination is 
> not implemented for smearing. If you do smearing you will almost certainly 
> loose you spin symmetry and produce spin contamination.
>
> Yours,
>
> Vladimir
>
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