[DFTB-Plus-User] Further inquiry on the geometry optimization

[Iresh Shamika]

Sir,
 I checked with that but, is there a specif function to pass the desired
bond length except constrain {} function ...?

Thank you,
Iresh.

On Mon, May 4, 2015 at 12:19 PM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Iresh,
>
> > I would like to how to do a geometry optimization using constrain bond
> > length because I want to plot varying bond length versus total energy .I
> > want to change the bond length with in a range.Please have your
> > consideration .
>
> Set your bond length to the desired length(s), fix the two atoms making
> up the bond and relax all the others.
>
>   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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