[DFTB-Plus-User] Band Gap calculation
Sarah Gamal
s.abouelhasab at gmail.com
Sun Nov 4 11:56:45 CET 2018
Dear,
I am working on a project and we need to calculate the band gap for
graphene nanomesh.
The band gap was calculated for the same system by siesta and espresso and
it was 0.7 eV.
When it's calculated by DFTB+ it was about 0.185 eV.
What do you think the problem?
I attached the input file, should I add any parameters?
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