Hi,

I am trying to create a GaN structure using 8 basis atoms where the first 4 are assigned to Gallium and the other 4 are assigned to Nitrogen. Below is the input script that I have put together and was wondering if this is the correct way of using the lattice and create_atoms command with basis. I am getting an “Illegal lattice command” error.

units metal

dimension 3

atom_style atomic

lattice custom 3.189 a1 1.0 0.0 0.0 a2 0.0 1.732 0.0 a3 0.0 0.0 1.624 & basis 1.0 0.666 0.0 basis 0.5 0.166 0.0 basis 1.0 0.333 0.5 basis 0.5 0.833 0.5 basis 1.0 0.666 0.36 basis 0.5 0.166 0.36 basis 1.0 0.333 0.86 basis 0.5 0.833 0.86

region box block 0 4 0 4 0 4

create_box 2 box

create_atoms 2 box basis 1 1 basis 2 1 basis 3 1 basis 4 1 basis 5 2 basis 6 2 basis 7 2 basis 8 2

mass 1 69.723

mass 2 14.0067

Is there a way for me to assign names to these atoms as say Ga and N?

Thanks,

Mihir.