[DFTB-Plus-User] Cohesive Energy

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Fri Oct 18 12:32:58 CEST 2013


Dear Sascha,

> The error in wrong cohesive energy results from wrong spin-state.
> My fault!
> But for Ti no spin constants Wss,... are available.
> Does anybody know them? Please let me know!

 -1.353470434172266E-02  -1.118580024344507E-02  -4.357759426497410E-03
 -1.118580024344507E-02  -1.475024924129542E-02  -1.960244852105220E-03
 -4.357759426497410E-03  -1.960244852105220E-03  -1.388445149645889E-02

  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/



More information about the DFTB-Plus-User mailing list