[DFTB-Plus-User] Optimization error

Sarah Gamal s.abouelhasab at gmail.com
Tue Jul 24 16:05:32 CEST 2018


Dear all,
I tried to use DFTB+ to calculate the DOS of a graphene nanomesh system,
but the final structure after optimization is completely different from the
input structure.
Tow pictures are attached for the input and output structures.
Any help?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20180724/950ca577/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: input.jpg
Type: image/jpeg
Size: 24490 bytes
Desc: not available
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20180724/950ca577/attachment.jpg>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: output.jpg
Type: image/jpeg
Size: 22385 bytes
Desc: not available
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20180724/950ca577/attachment-0001.jpg>


More information about the DFTB-Plus-User mailing list