why not LDA+U? lda_plus_uLOGICAL*Default:*.FALSE.*Status:*DFT+U (formerly known as LDA+U) currently works only for a few selected elements. Modify PW/set_hubbard_l.f90 and PW/tabd.f90 if you plan to use DFT+U with an element that is not configured there.
2013/10/12 Halima Zaari <halimazaari at gmail.com> > > Deal QE Users > I tried to make a calculation of GaN on the espresso code, it gives me a > gap value of 0.59 eV while Eg (Exp)= 3.4 eV is there any method to > approximate to the experimental one.? > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ------------------------------------------------------------------------------------------------------------ Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education<http://clpm.ecnu.edu.cn/> East China Normal University <http://www.ecnu.edu.cn/english/> -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131012/1a6c01e6/attachment.html
