Dear QE users, I have calculated the momentum matrix elements between valence and conduction bands along symmetry lines in MgO. Everything seems OK, except the fact that there is a noticeable discontinuity of the matrix element at the Gamma point. I did extensive debugging, but could find anything wrong (the band energies are fine and continuous without discontinuity). I suspect I need to do something special for the momentum matrix element, but I cannot figure out the location of the bug. Does anyone have a possible suggestion?
The PP/src/compute_ppsi.f90 routine is crucial for this calculation, but I dunno which formula is used there. A reference to a paper would be greatly appreciated! Best regards, Lun Yue Louisiana State University
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
