Dear Lorenzo, For more detail, I performed the scf run for graphene/h-BN bilayer with both 001 and 111. The Fermi energy was 1.4072 and 1.2002 eV for 111 and 001 respectively. Then I plot the DOS for both and I set the Fermi to zero, but they were different. For 111, the Fermi is in the middle of the small gap whereas the fermi crosses the states for 001.( The attached picture is the total DOS with 001 without setting fermi to zero, the red line is the fermi obtained from scf run with 001 and the green line is the fermi with 111.(the correct fermi should be in the middl of the gap)).
with regards, Vatankhah On Mon, Dec 3, 2012 at 4:50 PM, Lorenzo Paulatto < lorenzo.paulatto at impmc.upmc.fr> wrote: > On 3 December 2012 11:44, zahra vatankhah <vatankhah.z at gmail.com> wrote: > >> Dear Lorenzo, >> Thanks for aswering, but the band structures and also the DOSs are >> different in the two cases even if the Fermi energy is set to zero! >> >> > How much difference? Maybe it is just normal, but you need to give more > detail for us to understand. > > bests > > > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121203/b1223067/attachment-0001.html -------------- next part -------------- A non-text attachment was scrubbed... Name: tdos001.jpg Type: image/jpeg Size: 30512 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121203/b1223067/attachment-0001.jpg
