[CP2K-user] SMEAR .vs. O2/Al(111) system magnetic moment

menggang meng gang... at gmail.com
Sun Jun 27 03:54:15 UTC 2021

Dear CP2K users:
    I'm studying O2 on Al(111) surface. Ground state O2 molecule is 
triplet. So if I put one O2 molecule very high above Al(111) surface (for 
example 6A, to ensure O2 molecule doesn't have interaction with Al(111) 
surface),  O2/Al(111) system should have two unpaired electrons and the 
spin multiplicity is 3. I used LSD + SMERA to optimize magnetic moment for 
this metalic system, however, calculation results indicate the  O2/Al(111) 
system doesn't have unpaired electron. And energy of O2/Al(111) is higher 
than the sum of Al(111) and isolated O2 molecule about 1 eV, similar to the 
energy difference between triplet O2 molecule and singlet O2 molecule.
    Key information in outputfile:
    Integrated absolute spin density  :0.0000000000,
    WARNING: S**2 computation does not yet treat fractional occupied 

I am very sincerely eager to get an answer? please.
Thanks a lot for helping!
Gang Meng        
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