Dear Everyone,<br> I have a quick question regarding the "relax" vs. "vc-relax" calculation for my SiC structure. As I run the " scf" calculation with a single defect, e.g. interstitial or sustitutional, the lattice parameter of the unit cell is expected to be stretched. And as I checked, the lattice constant got larger when introduced defect. Now, I'm just wondering between the "relax" calculation (which will only relax the atomic position ) and the "vc-relax" one (which will relax both atomic position and the lattice of the unit cell), which one would you recommend to use?<br>
<br>Thank you very much,<br> <br>Tram Bui<br><br>M.S. Materials Science & Engineering<br><a href="mailto:trambui@u.boisestate.edu" target="_blank">trambui@u.boisestate.edu</a><br><br>