Dear Wannier90 experts, I am studying the topological insulator Bi2Se3 which has strong spin-orbit coupling, and have obtained the tight-binding Hamiltonian for the bulk system when projected onto Wannier functions. I am using Quantum Espresso v.6.7 and Wannier90 v. 3.0.0.
Using Wannier90, I have projected the bands obtained from Quantum Espresso onto the Bi p and Se p orbitals and obtained well-localized Wannier functions, as well as the tight-binding hoppings from the file _hr.dat. The projections, as obtained from the spinor_projections block in the .nnkp file, are made onto the Bi and Se px, py and pz orbitals, with '+' and '-' projections of the spin along the z-axis. Is it possible instead to specify the initial projectors in Wannier90 as the spin-orbit states p1/2 and p3/2 (i.e., j = 1/2, 3/2) for each atom? I would like to obtain the tight-binding hopping parameters between these orbitals. Thank you, Karunya Shirali PhD student, Louisiana State University
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