How to check for spin contamination in CP2K

Matt W mattwa... at
Tue Jun 13 05:47:37 UTC 2017

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  :                               

is close to an integer. Deviation from close to integer probably indicates 
DFT breaking, or some such problem.


On Tuesday, June 13, 2017 at 12:32:38 AM UTC+1, Natalie Austin wrote:
> 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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