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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170610/d7bcacb5/attachment.htm>


More information about the CP2K-user mailing list