Are you sure what you properly set coordinates? celldm(3)=c/a = 0.678182368, so you have small c. Could you check yoursef by opening output files in VESTA, xcrysden?
2016-11-04 15:09 GMT+03:00 Andrey Chibisov <[email protected]>: > Dear Willy, > Silicene have direct band gap in K-point (Appl. Phys. Lett. 106, 183107 > (2015), Phys. Rev. Lett. 107, 076802 (2011)). > I want to get correct electronic structure to make sure that other > properties are trusty. > > > 04.11.2016, 19:55, "Willy Kohn" <[email protected]>: > > Si has a indirect band gap, so, you might want to check the smallest gap > in your calculation instead of at K point, I guess. > > > > On 2016/11/4 17:28, Максим Арсентьев wrote: > >> Hi my old friend, > >> > >> You are now on QE forum, as I know GW in abinit allows get correct band > gap. Which approximation do the authors use? > >> > >> пятница, 4 ноября 2016 г. пользователь Andrey Chibisov написал: > >>> Dear Colleagues, > >>> I can not get the correct band gap for silicene. > >>> I used the pseudopotential and all the parameters as in the work Appl. > Phys. Lett. 106, 183107 (2015) (http://dx.doi.org/10.1063/1.4919885). > >>> Please help me with pseudopotential. > >>> With ''Si.rel-pbesol-n-rrkjus-psl.0.1.UPF'' pseudopotential I got the > band gap about 0.7 eV in K point, but according to work Appl. Phys. Lett. > 106, 183107 it was 1.5 meV. > >>> > >>> -- > >>> Best regards, > >>> Andrey Chibisov. Ph.D. > >>> Numerical method of mathematical physics Laboratory, > >>> Computational Center, Russian Academy of Sciences. > >>> Khabarovsk, Russia > >>> Web page: https://www.researchgate.net/profile/A_Chibisov > >>> http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en > >>> _______________________________________________ > >>> Pw_forum mailing list > >>> [email protected] > >>> http://pwscf.org/mailman/listinfo/pw_forum > >> > >> -- > >> Best wishes, > >> Maxim Arsent'ev, Ph.D. (Chemistry) > >> Laboratory of research of nanostructures > >> Institute of Silicate Chemistry of RAS > >> > >> _______________________________________________ Pw_forum mailing list > [email protected] http://pwscf.org/mailman/listinfo/pw_forum > > , > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > -- > Best regards, > Andrey Chibisov. Ph.D. > Numerical method of mathematical physics Laboratory, > Computational Center, Russian Academy of Sciences. > Khabarovsk, Russia > Web page: https://www.researchgate.net/profile/A_Chibisov > http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Best wishes, Maxim Arsent'ev, Ph.D. (Chemistry) Laboratory of research of nanostructures Institute of Silicate Chemistry of RAS
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