[Pw_forum] problem with gap

Yue-Wen Fang yuewen.fang at gmail.com
Sat Oct 12 05:44:15 CEST 2013

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.?
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Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
East China Normal University <http://www.ecnu.edu.cn/english/>
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