[Pw_forum] Use of SIC in PWSCF

[yukihiro_okuno at fujifilm.co.jp]

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.