How to realize spin-polarized single-atom calculation?

Enlong Liu liuen... at gmail.com
Tue Jun 10 14:33:16 UTC 2014


Dear CP2K users,

I want to calculate the cohesive energy of Si in bulk. I have already 
calculated bulk Si with geo_opt in CP2K and now I want to calculate single 
Si atom. I was told that I need to do spin-polarized single atom 
calculation if I want to get the correct energy of the single Si atom. Is 
it possible to realize spin-polarized calculation in CP2K, and which code 
should I add to the input script?

Thanks a lot for your help!

Best regards,
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