[DFTB-Plus-User] lattice optimization

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Thu Oct 25 08:51:27 CEST 2012


On 10/23/2012 10:59 PM, Mingtao Li wrote:
> Hi, DFTBers,
> 
> I am trying to optimize graphene with a hole in a peroidic structure.
> When I turn off LatticeOpt, I can get a convergent output. However,
> when I turn it on, I can't.
> 
> Could any body can help figure out the problem?
> 
> Thank you very much.
> 
> My dftb_in.hsd and C90.gen are as follows:
> 

 Look at the xyz file created by DFTB+. Your structure practically
desolves into separated carbon islands. Try to start from a more
physical structure, maybe one with a significantly lower lattice constant.

  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: 259 bytes
Desc: OpenPGP digital signature
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20121025/d2ab0ae6/attachment.pgp>


More information about the DFTB-Plus-User mailing list