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.? >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >> -- >> ###---------> Arles V. <---------### >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > ....Juli?n Ni?o.... > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131012/8c848679/attachment.html
