Dear Sir,
I want to build two lattice structures (ex: fcc & bcc) to simulate interaction between two materials. I tried to find some clue in the manual, but failed. Does lammps allow two lattice commands in one input script? If not, how can build the two types of lattices without reading data from a geometry file?
Thanks a lot!
Best Regards,
Zenan Qi
College of Engineering
Boston University
8 Saint Marry Street
Boston, MA, 02215
U.S.A
Dear Sir,
I want to build two lattice structures (ex: fcc & bcc)
to simulate interaction between two materials. I tried to find some clue in
the manual, but failed. Does lammps allow two lattice commands in one input
script? If not, how can build the two types of lattices without reading data
from a geometry file?
yes. the second call to the lattice command will override the first.
if you plan to simulate an interface or a periodic system, you have to
make sure that the two lattices are commensurate, or else you may
have problems to get a good initial structure. please also note, that
the simulation box can only be defined once, i.e. in the units of the
first lattice. if you change the current lattice, the box will not change
its absolute coordinates.
cheers,
axel.
To add to Axel's answer, you can use the lattice command
multiple times and create_atoms in between them, to create
as many sets of atoms as you wish. It's up to you to
insure no unphysical overlaps.
Steve