If you are using periodic boundaries, make sure that correct dimensions are
chosen so that reflected images of atoms are not too close to the original
atoms at the boundaries.You could use a visualisation software to verify.
Shafat
If you are using periodic boundaries, make sure that correct dimensions are
chosen so that reflected images of atoms are not too close to the original
atoms at the boundaries.You could use a visualisation software to verify.
Shafat