Dear all, I would like to evaluate the magnetic dipole matrix L_mn = < m | L | n > using QE. Relevant routines are in orbm_kubo.f90 which implements the orbital magnetization \sum_n < n | L | n > using the berry phase method (Phys. Rev. B 74, 024408). I managed to modify the code to print out L_mn. However, I noticed that those m, n are all occupied bands and the implemented finite difference method to calculated the derivative of the bloch function is only valid for occupied bands. I'm wondering if it is possible to extend the method to include unoccupied bands.
Best, -------------------------------------------- Xiaoming Wang Postdoctoral Research Associate Department of Physics and Astronomy University of Toledo
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