Dear Masoud, <br><br> Thank you for your information. The tutorial is also very helpful. I have some small questions related to the tutorial, I hope you don't mind. on the slide # 11, the author has used the "Ω" sign, and what does it represent?. also on the slide # 32, there is a warning sign saying "the total number of electron is odd", so the degauss value was marked very low, as 0.0037. So does it mean that the degauss should be low for odd number of electron and higher for even cases?<br>
<br>I really appreciate your helps!<br>Tram<br><br><br><div class="gmail_quote">On Thu, Jul 7, 2011 at 2:32 AM, Masoud Nahali <span dir="ltr"><<a href="mailto:masoudnahali@gmail.com">masoudnahali@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><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/%7Egiannozz/QE-Tutorial/tutorial_defects.pdf" target="_blank">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: 24pt; line-height: 115%; font-family: Webdings; color: green;">P</span></span><span><span style="font-size: 10pt; 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><div><div></div><div class="h5">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
</div></div><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">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>
<br><br><br><br></span></div><br></div><div></div><br>
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<br></blockquote></div><br><br clear="all"><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>