[DFTB-Plus-User] R: Re: geometric optimization

Alessandro Pecchia pecchia at ing.uniroma2.it
Mon Jan 7 16:33:59 CET 2013


You can use the normal conjugate-gradient driver. This relax all atoms excluding contacts.

I think there are several conceptual differences between a relaxation of a closed system in a field and an open system under bias. 

Concerning constrained charges, the dftb+negf version does not have this feature. I will think about it. 



Inviato da Samsung Mobileali sadeghi <ali.sadeqi at gmail.com> ha scritto:Hi Ahmed, 

 Is it possible to perform geometric optimization on a device under bias? How should the code be organized in this case?

I think you do not need the NEGB tool for this purpose. Just apply an electric field to your system according to the desired bias. Then just relax the geometry as usual.

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