Why the inclusion of '4d' electrons in the pseudopotential of In and Sb giving erroneous InSb electronic bandstructure in Quantum Espresso?

I was trying to obtain electronic bandstructure of InSb using Quantum Espresso (QE). At first, I used PBE pseudopotentials (with/without spin-orbit-coupling [SoC] and ultrasoft/PAW) available on...

27 October 2020 588 2 View