Dear PWSCF users and developers. I want to know the Self Interaction Correction is available in PWscf ?
I found the sorce code sic.f90 in /espresso-4.0/Modules. But is seems this sic formula have a limit that the system must be electron up = electron down + 1, and further, I can't found the place this modules called in the program. I want to correct the band gap for III-V semiconductor system. without empirical parameter. Is there plan to implement the more general SIC schema in PWSCF? (like pseudo SIC formula , for example PRB vol 67 125109 (2003) ) Sincerely. Yukihiro Okuno.
