[DFTB-Plus-User] DFTB+ parameter units

[Bálint Aradi]

Dear Vi,

> I want to ask about the units of the parameters in the input files 
> (such as the stepsize time of geometry optimization section, whether 
> it is in nano-second or pico-second. And of course other parameters 
> as well). I have searched for them on the internet and in DFTB+ 
> manual, but found nothing. Therefore it would be great if you can 
> share me information to solve this problem, please let me know.
> Thank

As stated in Appendix B (Unit modifiers) of the DFTB+ user manual:

The DFTB+ code uses internally atomic units (with Hartree as the energy
unit). The value of every numerical property in the input is interpreted
to be in atomic units (au), unless the property carries a modifier.

  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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