[Pw_forum] problem with gap

[Nguyen Chuong]

This is also my question. whether it is possible to calculate the band
structure with QE? QE cannot perfomed non-scf with hybrid functional.


On Sat, Oct 12, 2013 at 12:37 AM, Julian Gamboa <
laboratorio.superconductividad at gmail.com> wrote:

> LDA 1/2
>
>
> 2013/10/11 Arles V. Gil Rebaza <arvifis at gmail.com>
>
> Dear Halima, try with hybrid functionals like HSE. this work with QE.
>> Please provide your institutional affiliation
>> Best
>>
>> PhD. Arles V. Gil Rebaza
>> IFLP - Argentina
>>
>>
>> 2013/10/11 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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>>
>>
>>
>> --
>> ###--------->   Arles V.   <---------###
>>
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>
>
>
> --
> ....Julián Niño....
>
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-- 
Nguyen Van Chuong
PhD Student,
Department of Physics,
Don State Technical University.
Rostov on Don, Russia
Group Graphene
Email: chuongnguyen11 at gmail.com or cpuphys86 at gmail.com
Phone mobile: +7 905 45 94 888
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