[lammps-users] how to use the orient the command


I wonder if anyone can teach me how to use orient command to create a fcc (111) surface.


If you do this:

orient z 1 1 1

then the (111) crystal direction will be in the z-direction in
the simulation box.

Set orient x and y accordingly and that should do it.


Thanks for the help. I am not good at 3D Geometry. Just want to make
sure, so
x 1 0 -1
y -1/2 1 -1/2

will be ok, right?


Steve Plimpton wrote:

Note that if you orient the (111) crystal direction with the z-axis
of the simulation box (via the orient z command of the previous
email), then there are an infinite number of ways to align
with the x,y axes. That is b/c you can spin the crystal around the
z-axis. So you get to choose what direction in the
crystal (orthogonal to (111)) aligns with the x-axis. Then the
crystal direction that aligns with the y-axis is locked in.