Band structure of graphene supercell
Posted: Thu Aug 28, 2014 8:57 am
Hai all
I am trying to obtain the electronic structure of a 2*2 graphene supercell. I had computed the band structure of graphene unit cell. Now I want to write the input file for a 2*2 supercell.
By looking at the documentation and the forum, I understood that the values of the input variables in the input file of graphene unit cell , such as
acell, nband, xcart/xangst/xred, ngkpt , natom, typat are to be changed for a supercell calculation.
Is my understanding correct?
Eventhough I did like that, I got the band structure different from that of graphene unitcell.
Is the band structure of unit cell and supercell the same or different?
Can anyone help me in this regard.
I posted many doubts regarding graphene supercell, but I am not receiving any replies.
Can anyone please help me by giving some comments in this regard.
I am trying to obtain the electronic structure of a 2*2 graphene supercell. I had computed the band structure of graphene unit cell. Now I want to write the input file for a 2*2 supercell.
By looking at the documentation and the forum, I understood that the values of the input variables in the input file of graphene unit cell , such as
acell, nband, xcart/xangst/xred, ngkpt , natom, typat are to be changed for a supercell calculation.
Is my understanding correct?
Eventhough I did like that, I got the band structure different from that of graphene unitcell.
Is the band structure of unit cell and supercell the same or different?
Can anyone help me in this regard.
I posted many doubts regarding graphene supercell, but I am not receiving any replies.
Can anyone please help me by giving some comments in this regard.