Also did you set nbnd properly? Comment it and re-run, but first check what you properly set geometry and coordinates.
2016-11-04 15:26 GMT+03:00 Максим Арсентьев <[email protected]>: > 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 > -- 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
