[CP2K-user] Spin contamination problem

Jonathan Campeggio jonathan... at gmail.com
Mon Jul 12 12:03:51 UTC 2021

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 

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

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