[DFTB-Plus-User] Charge specification and units

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Fri Apr 26 10:43:37 CEST 2013

Dear Sébastien Nénon,

> 1- In the PointCharges group, does the Charge parameter take into account the point charges or just the molecule?
> If for example, I want to calculate the energy of a molecule with a charge of -0.5, next to a point charge of +0.5. Do I have to set the Charge to -0.5 or 0?

The Charge option specifies the charge of the quantum mechanical system
(your molecule). So you would have to set Charge to -0.5 accordingly.

> 2- For geometry optimization, the  MaxForceComponent is in eV/A° or Ha/a0 ?

Everything is per default in atomic units (Ha/a0 in this case) unless
you explicitly specify other units in square brackets (e.g.
MaxForceComponent [eV/AA] = ....).

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 261 bytes
Desc: OpenPGP digital signature
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20130426/29e04718/attachment.pgp>

More information about the DFTB-Plus-User mailing list