[lammps-users] lattice command

Dear All,

I am trying to create fcc lattice using the following commands. However, the lattice created is irregular (some atoms are out of box bounds). Could any one tell where i am doing wrong.

units metal
boundary p p p

atom_style atomic
lattice fcc 4.08
lattice fcc 4.08 origin 0.0 0.0 0.0 orient x 1 1 1 orient y -1 -1 2 orient z 1 -1 0

region box block 0 10 0 20 0 20
create_box 2 box
create_atoms 1 box

Thanks in advance

When the 2nd lattice command is invoked, it prints to the screen some “lattice
spacings”. Multiples of those is what you will get with your region command,
and in your created simulation box, so make sure that is the distances you want.

I don’t believe that atoms will get created out of box bounds by the create_atoms.
Tell me how you think that is the case. I.e. dump them during a run 0,
and examine the box size and atom coords.