[DFTB-Plus-User] ShellResolvedSCC

[Bálint Aradi]

Dear Laura,

> When is it appropriate to use ShellResolvedSCC? Is it only for spin
> polarised calculations?
> 
> I am using the following parameter sets: mio-1-1, tiorg-0-1 and
> pbc-0-1. I could not find whether I should use this flag in the .skf
> and README files.

If you do not find it explicitely in the README-files or on the website,
then you should not use ShellResolvedScc. There are actually only very
few sets (e.g. the auorg set), where it is needed.

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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