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

Bálint Aradi aradi at uni-bremen.de
Mon May 4 08:49:03 CEST 2015


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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