How to check for spin contamination in CP2K
Natalie Austin
natalie... at gmail.com
Sun Jun 11 00:10:42 UTC 2017
Hello,
I have noticed the following warning in my calculations: WARNING: S**2
computation does not yet treat fractional occupied orbitals.
This appears to mean that S**2 is not computed. If this is the case, is
there an appropriate way to check for spin contamination in CP2K?
Thanks,
Natalie
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