At first, I set supercell_matrix=none and min_image_dist=10.0 to expand the cell and generate a POSCAR with defects. Later, I changed supercell_matrix=none and min_image_dist=20.0, but the generated POSCAR was still the same as before. Then I even deleted the supercell_matrix entry, but the result was still the same. Why is this?
Hi!
It is hard to diagnose your issue as there is not much info – with the different min_image_distance choices, could you tell when the min_image_distance in your output supercell was? What function were you using exactly and with what specific arguments? What structure type? There are no known issues with this part of the code, and we have examples of specifying different supercell generation parameters in the tests, docs and tutorials ( Advanced Defect Analysis — doped ).
PS: Apologies for the slow reply, my notifications were not set up.