[lammps-users] Crystal lattice

Hello, everybody,

as a new user of LAMMPS, I want to know how to make the primitive unit cell of the crystal, ex. bcc. Do I have to use lattice and region commands? Is it possible to simulate the lattice optimization of the crystal?

Best wishes,
Chol-Jun

Hello, everybody,

as a new user of LAMMPS, I want to know how to make
the primitive unit
cell of the crystal, ex. bcc. Do I have to use
lattice and region
commands?

Yes.

Is it possible to simulate the lattice
optimization of the
crystal?

I'm not sure what you mean.

The lattice and create_atoms commands will build lattices
of various kinds, including bcc.

There is a minimize command to relax a config of atoms,
but it's probably not what you mean by lattice optimization.

You could build and relax various kinds of lattices and compare
their energies.

Steve