[Pw_forum] vc-relax or relax

[ali kazempour]

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


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090820/b90d10f8/attachment.html>