[DFTB-Plus-User] how to get the potential of every atom in the system

[Bálint Aradi]

Dear chao,

> Dear all,
>     In the output of md.out, there are potential energy, MD kinetic energy and total MD energy of the simulating system.
>     I do not know how to get the potential of every atom in the system.

You can set AtomResolvedEnergies to Yes, then you would obtain the
contribution of each atom to the total energy.

  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/


-------------- 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/20130424/8ad78ae8/attachment.pgp>