Dear Maxim, My periodic box size is 15.46726x15.46726x10.48962 A. It is enough to absence of a interaction between a periodic image.
04.11.2016, 20:12, "Максим Арсентьев" <[email protected]>: > What is the periodic box size? I noted for MoS2 the smaller space between > layers, the smaller band gap or vice versa) > > пятница, 4 ноября 2016 г. пользователь Willy Kohn написал: >> 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 > > -- > 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 -- 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
