[lammps-users] question about lattice command

Dear Steve,

I am very interested in LAMMPS code.

Now I am learning to use the LAMMPS code, but I have a question related to the command “lattice” as discibed as follows,

I create a lattice nd constructe a simulated box by the following command

make Cu(111) the upper plane

lattice fcc 3.615 orient z 1 1 1 orient x 1 -1 0 orient y 1 1 -2 origin 0 0 0

If we calculate the lattice spacing along the three directions, the values are listed below,

z: 6.261, x:5.112, y:8.855

But, when I run LAMMPS, the output in the screen is as follows,

Created orthogonal box = (0 0 0) to (97.152 185.935 66.186)
1 by 1 by 1 processor grid
Lattice spacing in x,y,z = 5.11238 5.90327 6.26136
Created 48435 atoms

The x, z directions are consistent, but not for y direction [11-2].

Could you please give me some suggestion about it?

Many thanks in advance!

Best regards,
Ruifeng


2010-01-04

The lattice doc page describes in great detail how the spacings
are calculated. If LAMMPS doesn’t give you the value you
want, you can always set it yourself with the “spacing” option
of the lattice command.

Steve

2010/1/4 ruifeng.zhang <[email protected]…12…1645…>