Dear all, Hello. I am trying to figure out how the band offset should be calculated. I searched through the mail archives and found the appendix by "First-principles calculation of the band offset at BaO/BaTiO3 and SrO/SrTiO3 interfaces" helpful. After reading it, I decided to take a look at the source code. However, I am somewhat confused by the differences between what is presented in the appendix and the source code.
Most of the relevant definitions and calculations of potentials of Quantum Espresso are outlined in the source code dhscf.F. In dhscf.F there are two potentials that are calculated Vna and Vscf. Vna is the sum of neutral potentials. Vscf is first introduced as the Hartree potential of Drho. Drho is the difference between the scf electron density (rhoscf) and the Harris electron density (rhoatm). Vna is then added to Vscf. I am not sure how Vscf relates to the "electronic Hartree potential generated by the electronic charge density" of equation (A1) in the appendix. Also, I am not sure about how rhoscf relates to equation (A2) in the appendix. Could someone clarify how what would Vscf in the source code be in terms of equation (A1)? Also what would rhoscf be in terms of equation (A2)? Lastly, how can I find the deformation potential in the source code? Thank you advance, Dae Kwang Jun
