Dear Zain, Thank you for your reply. I have viewed the unit cell as well as the 4x4x1 supercell in softwares like Vesta and Xcrysden. Before relaxation it seemed okay, like the structure I had wanted to draw. I will check again, though. I have relaxed the 2 atom unit cell both in atomic positions as well as in cell dimensions. Used the relaxed coordinates and cell dimensions to form the supercell.
There is a parameter MD.MaxCGDispl which uses a default value of 0.2 Bohr. Should I try playing with that ? Thank you. Regards, Sunetra Das
