diamond lattice rotation


The output I'm getting, for a diamond lattice rotated so that the 111
plane is along the z axis, has a extra row of atoms along the x
boundary. Here are the relatant commands:

lattice diamond 3.619 orient x 1 -2 1 orient y 1 0 -1 orient z 1 1 1
region simboxreg block 0 4 0 4 0 4 units lattice
create_box 1 simboxreg
create_atoms 1 box units lattice

I've attached a simple input script that reproduces what I'm seeing.
I've also attached a photo that shows the extra row of atoms.

I think I'm setting up the region and rotated-lattice correctly, but
maybe I've missed something? Everything works fine if I don't rotate
the lattice.



Benjamin Jensen
PhD Candidate
Department of Mechanical Engineering - Engineering Mechanics
Michigan Technological University
1400 Townsend Dr.
Houghton, MI 49913


dmd_lattice.in (483 Bytes)

Unless your box/region is commensurate with the rotated
lattice, you will get a mismatch at the boundary. See the
lattice doc page for details.