[Wannier] Initial projections for 2pz orbitals in Wannier90

[mliudeng at student.ubc.ca]

Dear Wannier90 developers,


I hope you are doing well! I am trying to construct Wannier functions for the two pi-bands of graphene starting from a tight-binding model. For the A_mn calculation, I would like to project the Bloch functions onto 2pz hydrogenlike orbitals (exponential decay modulated by Y_10, with a node at r = 0), but am not sure how to do this using the orbital definitions provided in the User Guide.


I am currently using the settings:


begin projections
f=0.333,0.333,0.5:pz:Zona=5.9
f=0.667,0.667,0.5:pz:Zona=5.9
end projections


In this case, I can't change the node of the r=2 radial function to the origin using a finite Zona value, and I am not sure if there is another good choice of orbitals to use? I am wondering if there is a way for me to specify that I want to project onto these orbitals in using Wannier90.


Thanks!


Michael Liudeng

Department of Physics

University of Toronto
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