May I suggest DFT+U yet? This is a pertinent example of GaN calculations...
Filippone et al. Phys. Rev. Lett. 107, 196401 (2011) HTH Giuseppe Giuseppe Mattioli ISM-CNR Italy Quoting Yue-Wen Fang <yuewen.fang at gmail.com>: > 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/> -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.mattioli at ism.cnr.it>
