[DFTB-Plus-User] Unit confusion in results of DFTB+ calculations

[Bálint Aradi]

> Does this unit modifier listed in Appendix C of DFTB+ manual mean that 1 
> Ha (au) energy is equivalent to 0.367493245336341E-01 eV?
> 
> But we know that 1 Hatree = 27.2114 eV

Take the reciprocal, it might make much more sense then. ;-)

1 eV = 0.367...e-01 Ha

Best regards,

Bálint


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


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