[QE-users] magnetic dipole matrix

[Wang, Xiaoming]

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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