dear all I want to calculate electerical prorerties of ZnO in nano scale .I made supercell 2*1*2 of zno, my results are true. Then I just increased lattice constant 25 Ang ,but after calculation, the shape of supercell in xcrysden was deformed . I also attached my fdf What is this meaning? Is there someone can give me some tips? Best regards Mahshid
zno-super.fdf
Description: application/fdf
