[Pw_forum] vc-relax

[ali kazempour]

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