[Pw_forum] graphene on BN calculation

[Davide Ceresoli]

mohamed sabri majdoub wrote:
> Dear Davide,
> 
> Thank you very much for your help.
> I build the structure my self and I extensionally put the atoms of 
> graphene and BN layers on the top of each other.
> I have to try also 2 other configurations where BN layers are not 
> centred on the carbon atoms in graphene.
> Do you think there is a problem with this configuration? (I am using VMD 
> to visualize the structure).
> What is wrong in the lattice spacing? What do you mean?
> Thank you for pointing out that celldim(1) is in bohrradius.
I think you should enter: celldm(1) = 1.8897261
(1.8897261 = 1/0.052917721).

Davide