[Pw_forum] problem with gap
chuongnguyen11 at gmail.com
Sat Oct 12 00:04:30 CEST 2013
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
>> 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.?
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>> ###---------> Arles V. <---------###
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
> ....Julián Niño....
> Pw_forum mailing list
> Pw_forum at pwscf.org
Nguyen Van Chuong
Department of Physics,
Don State Technical University.
Rostov on Don, Russia
Email: chuongnguyen11 at gmail.com or cpuphys86 at gmail.com
Phone mobile: +7 905 45 94 888
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