Dear Ari, I obtained the bands below via routine calculations (without back-folding). Is something wrong with my calculations?
What do you mean back-folding? On Wed, Apr 6, 2016 at 9:30 PM, Ari P Seitsonen <[email protected]> wrote: > > Dear Ashkan, > > Yes, due to back-folding - unless you perform the "back-folding". Jonas > Björk told me that they have a public code for doing this and it should > also work with QE (I have not tried it myself though, even if I should have > applied it recently - sorry Jonas!) > > 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 Wed, 6 Apr 2016, ashkan shekaari wrote: > > Dear QE users, >> Does the 2*2 supercell of mos2 monolayer have a different band structure >> than that of the single unit cell? >> >> >> -- >> Best regards, >> Ashkan Shekaari >> Plasma Physics Research Center, Science and Research Branch, >> I A U, 14778-93855 Tehran, Iran. >> Mobile: +98 (933) 459 7122 >> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- *Best regards,* *Ashkan Shekaari* *Plasma Physics Research Center, Science and Research Branch, * *I A U, **14778-93855 Tehran, Iran.* *Mobile: +98 (933) 459 7122*
supercell.ps
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unitcell.ps
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