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.
Band structure of graphene supercell
Moderator: bguster
Re: Band structure of graphene supercell
Hi Seba
You are right on changing variables when supercell is applied.
Theoretically, the band structure should be the same for unitcell and supercell
Because both are periodic
Sincerely,
Fancy
You are right on changing variables when supercell is applied.
Theoretically, the band structure should be the same for unitcell and supercell
Because both are periodic
Sincerely,
Fancy