[DFTB-Plus-User] DFTB for charged system

[Bálint Aradi]

Dear Shuai Feng,

As for me, I could not spot anything really broken in your input. Not
sure, why DFTB with the trans3d parametrization yields such a result.
I'd suggest to run some much smaller complexes with Co and try to
compare it to ab initio, maybe you can spot much easier, where the
differences come from.

  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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