Dear All
I make 72 atom supercell to study the effect of vacancy on defect formation
energy. If I remove one atom do I run vc-relax or relax calculation only? I
mean is this concentratio(1/72=0.013) high that affect? the lattice constant
also or not?
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
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