[Pw_forum] problem with gap

[Giuseppe Mattioli]

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.?
>>
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>
>
>
> --
> ------------------------------------------------------------------------------------------------------------
> 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/>


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