Dear all I want to study defect in TiO2. For a supercell with 2*2*3(72 atoms) size , Do I relax the atomic position and lattice parameter simultaneously (vc relax)or not?what about bigger supercell? thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375
