How to build smooth surface

Dear all,

I am trying to build fcc 111 surface in the z direction, and using command "lattice fcc 3.92 orient x 1 -2 1 orient y 1 0 -1 orient z 1 1 1". After finished, I find that the fcc 111 surface is not smooth, and some atoms are lost in some places, while extra atoms are added in other places, which makes the surface very ugly. In addition, at the edge of x and y directions, the atom arrangements are also not smooth.

How can I handle this problem? Any help will be appreciated!

Best wishes,


Search the LAMMPS mailing list for “lattice orient” and you will find a vast amount of threads discussing the tricks and caveats in building an FCC 111 surface.


And you may need to adjust the region boundaries you are putting the
atoms into by epsilon to avoid round-off if the atoms like “exactly”
on the boundary.