Dear LAMMPS users,
I would like to know how to define the hexagonal lattice unit cell and the simulation box consisted of these unit cells.
My input file is as follows,
lattice custom 4.065 &
a1 0.5 -0.86602540 0.0 &
a2 0.5 0.86602540 0.0 &
a3 0.0 0.0 1.204 &
basis 0.0 0.0 0.0 &
basis 0.33333333 0.66666667 0.64552457 &
basis 0.66666667 0.33333333 0.35447543 &
basis 0.33333333 0.66666667 0.14489412 &
basis 0.66666667 0.33333333 0.85510588
region box block 0 10.0 0 10.0 0 10.0
create_box 2 box
create_atoms 1 box basis 1 2 basis 2 2 basis 3 2 basis 4 1 basis 5 1
However, the lattice in the output is different from my wish.
LAMMPS (5 Oct 2007)
Lattice spacing in x,y,z = 4.065 7.04079 4.89426
Created orthogonal box = (0 0 0) to (40.65 70.4079 48.9426)
1 by 1 by 1 processor grid
Created 10000 atoms
Setting up run ...
What is wrong in my input file?
Chol-Jun