[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?
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