[Pw_forum] Use of SIC in PWSCF
yukihiro_okuno at fujifilm.co.jp
yukihiro_okuno at fujifilm.co.jp
Mon Jul 14 11:54:34 CEST 2008
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.
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