[CP2K-user] Spin contamination problem

Jonathan Campeggio jonathan... at gmail.com
Mon Jul 12 12:04:09 UTC 2021

Il giorno lunedì 12 luglio 2021 alle 14:03:52 UTC+2 Jonathan Campeggio ha 

> At the attention of the cp2k community,
> I have done with success several computation of the hydroxide ion on the 
> Pd 111 surface. I want to do the same energy calculations for the hydroxyl 
> radical. In the attachment, you can find input, output and the coordinate 
> file. 
> The calculation with the radical converges, but the message "WARNING: S**2 
> computation does not yet treat fractional occupied orbitals" scares me. The 
> output does not recognize this warning as a warning, but I have spin 
> contamination because I am using the smearing. But I must use smearing 
> because I have a metallic surface.
> I just need the energy, then my question is: Is the obtained energy 
> consistent with the calculations done for the anion on the surface? Thank 
> you for your time
> Jonathan
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