[Wannier] Query about projection of Graphene

Anindya Bose anindya at iiita.ac.in
Tue Jul 10 06:01:25 CEST 2018


Dear Sir,
I need to know the correct projection of Graphene for a converged wannier
calculation.Should I use C:sp2;pz (same as Graphite) or C:sp2 only.How can
I choose my initial guess.What is the physics behind this.Choosing any
quantity randomly will cause incorrect result.As we know Graphene having
sp2 hybridized state so is it fare to choose this one.I am looking for a
guidance.

Thanks and regards,
Anindya Bose
Research Fellow,
IIIT ALLAHABAD
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