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?