[lammps-users] Help regarding creating NaCl lattice..

Hello everyone,

I am a new user of LAMMPS. I am trying to create a unit cell of NaCl crystal (which is 2 inter-locked FCC Na and Cl lattices separately). In this the problem i face after creating two individual lattices by “lattice” command is that Im not able to specify the type of atoms for each separate lattice inter-locked within each other.

I have also given the initial part of my input file.

units metal
boundary s s s

atom_style charge
lattice fcc 3.2 origin 0.0 0.0 0.0
lattice fcc 3.2 origin 0.5 0.0 0.0

region total block 0 4.0 0 4.0 0 4.0 units box

neighbor 0.1 bin

create_box 2 total
create_atoms 2 region total

So, please please give any suggestion regarding how to specify “create_atoms” command in this case.

Any help regarding this topic is heartily welcome.

With regards,

You can either

a) use lattice, create_atoms, lattice, create_atoms, or
b) use lattice with the basis option to define both Na an Cl
    then use create_atoms with its basis option to specify both types

The doc pages for both commands list all the options.