Orient

Dear all,

I have a Lammps data file (a unit cell) of a face centered tetragonal (FCT) binary alloy, and X, Y, and Z are oriented along <100>, <010> and <001>, respectively. I want to orient the lattice for other orientations. Can it be accomplished within lammps? If not, how can I do this?

Any suggestion or recommendation is appreciated.
Thanks for your help.

Regards,
R

Dear all,

I have a Lammps data file (a unit cell) of a face centered tetragonal (FCT) binary alloy, and X, Y, and Z are oriented along <100>, <010> and <001>, respectively. I want to orient the lattice for other orientations. Can it be accomplished within lammps? If not, how can I do this?

LAMMPS has the displace_atoms command, that can do rotations. however,
rotations for bulk systems are non-trivial, since you usually also
have to use a supercell instead of a unit cell in order to have
correct continuation across periodic boundaries and you have to change
the box (see the change_box command) to avoid overlaps.

axel.