[Wannier] Wannier Projection related Query
jonathan.yates at materials.ox.ac.uk
Sun Aug 19 12:17:54 CEST 2018
> On 19 Aug 2018, at 06:12, Anindya Bose <anindya at iiita.ac.in> wrote:
> Dear Experts,
> How can I define the correct projection of particular material?Is it only the hybridized state of atoms?If I am interested to find wannierized bandstructure of Grapheme consisting 2 C atoms only then how can I initialize my correct projection.Do I need to give atomic position of first atom along with its hybridization and also the position of second atom along with its hybridization?
Graphite/graphene is example 10 in the Wannier90 tutorial. It is also discussed in both Comput. Phys. Commun. 178, 685 (2008) and Rev. Mod. Phys. 84, 1419 (2012) which should be required reading for anyone using Wannier90.
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