[Pw_forum] K_POINTS automatic

[zahra vatankhah]

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 & Université Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
>
>
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