How to check for spin contamination in CP2K

Vladimir Rybkin rybk... at
Mon Jun 12 10:33:25 UTC 2017

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  :                               
Ideal and single determinant S**2 :                    0.750000       

 You are probably using smearing. In any case, your input and output would 
help to figure out what happens.



воскресенье, 11 июня 2017 г., 2:10:42 UTC+2 пользователь Natalie Austin 
> Hello,
> I have noticed the following warning in my calculations: WARNING: S**2 
> computation does not yet treat fractional occupied orbitals. 
> This appears to mean that S**2 is not computed. If this is the case, is 
> there an appropriate way to check for spin contamination in CP2K?
> Thanks,
> Natalie
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