Hi, Ali. I learned from some literature that Only ion-relaxation should be done if you want to examine defects' properties. You can find a book " Theory of Defects in Semiconductors" which has thorough discussion over this issue .
Hope help. Regards On Thu, Aug 20, 2009 at 8:27 PM, ali kazempour <kazempoor2000 at yahoo.com>wrote: > > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090820/3497a4a0/attachment.htm
