Hello,

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

Thanks,

Hai

Hello,

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

Thanks,

Hai

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.

Steve

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?

Hai

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.

Steve