Hii,
If I orient <111> direction of a BCC crystal to the z direction of the simulation box using the command given below. The simulation box formed showed dislocation (using DXA in OVITO) even at time t=0 on all the surface.(which is not how my initial crystal should be)
lattice bcc ${alat} origin 0.0 0.0 0.0 orient x 1 -1 0 orient y 1 1 -2 orient z 1 1 1
These initial dislocations is not seen if I make the crystal outside using external package and read the positions of atoms in LAMMPS using read_data command.
But if <100> direction is oriented to the z axis of simulation box the dislocations disappear and crystal formed seems perfect.i.e.
lattice bcc ${alat} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
Why is it so? And how can I remove this error.
Anuradha