lattice command

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1

Dear Lammps users,

I have a problem with lammps lattice command. I am using “lattice custom command” and I apply the fractional coordinates of constituent atoms in the unit cell and not in the primitive unit cell according to the lammps documentation.:

"This is the nomenclature for “primitive” vectors in solid-state crystallography, but in LAMMPS the unit cell they determine does not have to be a “primitive cell” of minimum volume."lAMMPS

However, quantity of the atoms become higher in the model rather than the real material. So, what is the problem. should I apply primitive unit cell parameters?

Your Sincerely,

2

Your Q is too vague to answer. As the doc page says, the primitive
cell is a minimum volume tiling cell. The unit cell in LAMMPS can
be as large as you want, so long as it tiles the domain. E.g. many
multiples of a primitive cell. Lookup primitive cells for a bcc or fcc
or diamond lattice. They are not cubes like LAMMPS uses to tile the domain.

Steve