Dear Ari, You was rigth. I used ''crystal_b'' instead of "tpiba_b" and got correct band gap about 1.3 meV. Thanks a lot.
04.11.2016, 23:32, "Ari P Seitsonen" <[email protected]>: > Dear Andrey, > > You are using units 2pi/a ("tpiba_b"), at least in crystal coordinates > ("crystal_b") it would indeed be 1/3 1/3 0, probably not with "tpiba_b". > > If nothing helps, I will try running your example later myself. > > Greetings, > > apsi > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/ > Ecole Normale Supérieure (ENS), Département de Chimie, Paris > Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 > > On Fri, 4 Nov 2016, Andrey Chibisov wrote: > >> Dear Ari, >> I performed a band structure calculation (16x16x16), with paths/points >> where the K is included. >> But the band gap is about 0.7 eV, all the same. >> K point is 0.333 0.333 0.000 coordinates. Am I wrong? >> I attached my input and output for band calculations. >> >> 04.11.2016, 22:03, "Ari P Seitsonen" <[email protected]>: >> > Dear Andrey, >> > >> > This combination of number of unit cells and k points does not include >> > the point K in the Brillouin zone; what if you try with "9 9 1" (or "6 6 >> > 1" is faster)? Or you could perform a band structure calculation, with >> > paths/points where the K is included. >> > >> > Greetings, >> > >> > apsi >> > >> > >> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- >> > Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/ >> > Ecole Normale Supérieure (ENS), Département de Chimie, Paris >> > Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 >> > >> > On Fri, 4 Nov 2016, Andrey Chibisov wrote: >> > >> >> Dear Ari, >> >> I attached my input file and pseudopotential. >> >> I used fully-relativistic case. >> >> >> >> 04.11.2016, 19:47, "Ari P Seitsonen" <[email protected]>: >> >>> Dear Andrey, >> >>> >> >>> It would be useful if you would tell somewhat more for what you did >> in >> >>> your calculations; for example the input file. Did you try a >> >>> non-relativistic case, do you obtain the correct Dirac cone? If not, >> you >> >>> might have a problem with your k points (or the structure). Just >> guessing >> >>> here... >> >>> >> >>> Greetings from Paris, >> >>> >> >>> apsi >> >>> >> >>> >> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- >> >>> Ari Paavo Seitsonen / [email protected] / >> http://www.iki.fi/~apsi/ >> >>> Ecole Normale Supérieure (ENS), Département de Chimie, Paris >> >>> Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 >> >>> >> >>> On Fri, 4 Nov 2016, Andrey Chibisov wrote: >> >>> >> >>>> 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 >> >>> , >> >>> >> >>> _______________________________________________ >> >>> 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 >> >> -- >> 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 -- 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
