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
