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

[Bálint Aradi]

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/


-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 836 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20150504/248129f8/attachment.sig>