Dear all
I am trying to generate a grain boundary in hcp crystal. In the result I am getting some defects (other atoms) near the outer surfaces of the box. kindly help me in resolving that problem.
First of all I converted 4 miller indices of hcp to 3 miller indices, then I used the required rotation matrix to rotate the crystal with specified angle.
After applying rotation irrational vector components are obtained in the orient command option, which is giving error when used.
so please help me in fixing the simulation box size and also how to use orient command in the correct way so as to make a perfect grain boundary.