<br> Dear Tram<br><br> I think that vc-relax calculation is more convenient for your case; in addition you should glance over the below tutorial about defects :<br> <span style="font-family:'Comic Sans MS';font-size:12px;line-height:14px"><a href="http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_defects.pdf">http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_defects.pdf</a><br>
<br> I hope it is useful.<br></span><br> <br><div style="text-align:center"><span style="font-family:'Comic Sans MS';font-size:12px;line-height:14px">Best Wishes</span></div><div style="text-align:center">
<span style="font-family:'Comic Sans MS';font-size:12px;line-height:14px"><br></span></div><span style="color:black;font-family:'Comic Sans MS';font-size:9pt;line-height:14px"><div style="text-align:center">
Masoud</div><div style="text-align:center"><br></div><div style="text-align:center"><br></div><div style="text-align:center"><br></div></span><span style="color:black;font-family:'Comic Sans MS';font-size:9pt;line-height:14px">--------------</span><br>
<span style="color:black;font-family:'Comic Sans MS';font-size:9pt;line-height:14px">Masoud Nahali, Sharif University of Technology</span><div><span style="color:black;font-family:'Comic Sans MS';font-size:9pt;line-height:14px"><a href="mailto:masoud.nahali@gmail.com" target="_blank">masoud.nahali@gmail.com</a>; <a href="http://alum.sharif.edu/%7Em_nahali" target="_blank">alum.sharif.edu/~m_nahali</a></span></div>
<div><span style="color:black;font-family:'Comic Sans MS';font-size:9pt;line-height:14px"><p><span><span style="font-size:24.0pt;line-height:115%;font-family:Webdings;color:green">P</span></span><span><span style="font-size:10.0pt;line-height:115%;color:black"> </span></span><span><span style="font-size:7.5pt;line-height:115%;color:green">Please don't print this e-mail
unless you really need to.</span></span></p></span></div><br><br><blockquote style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;" class="gmail_quote"><i>Tram wrote on Thu Jul 7 06:47:35 CEST 2011</i><br clear="all">
</blockquote><div><blockquote><div style="text-align: left;"><pre>Dear Everyone,
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?
Thank you very much,
Tram Bui
M.S. Materials Science & Engineering
<a href="http://www.democritos.it/mailman/listinfo/pw_forum">trambui at u.boisestate.edu</a></pre></div></blockquote><div style="text-align:center"><span style="font-family:'Comic Sans MS';font-size:12px;line-height:14px"><br>
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