<br clear="all"><div><div style="text-align: left;"><span style="font-family:'Comic Sans MS';font-size:12px;line-height:14px">Dear Tram</span></div><div style="text-align: left;"><span style="font-family:'Comic Sans MS';font-size:12px;line-height:14px"><br>
</span></div><div style="text-align: left;"><span style="font-family:'Comic Sans MS';font-size:12px;line-height:14px">To specify how metallicity is treated you should use "smearing" and have to determine degauss value (smearing width). These options not only use for metallic systems but also for spin-polarized systems. If the mean of Alessandra is performing a spin polarized calculation he should set nspin=2 and set a starting_magnetization otherwise his case is a metallic one !! . I think you should plot E VS. degauss to find the convergence value of degauss. About "Omega" (slide 11) I don't exactly know his mean. I hope it is helpful. </span></div>
<div style="text-align:center"><span style="font-family:'Comic Sans MS';font-size:12px;line-height:14px"><br></span></div><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><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:10pt;line-height:115%;color:black"> </span></span><span style="color:black;font-family:'Comic Sans MS';font-size:9pt;line-height:14px"><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">Save a Tree . . . </span></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>
<div></div><br>On Mon, Jul 11, 2011 at 5:57 AM, Tram wrote:<br><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><br>
<br> Dear Masoud,<br>
<br>
Thank you for your information. The tutorial is also very helpful. I have<br>
some small questions related to the tutorial, I hope you don't mind. on the<br>
slide # 11, the author has used the "?" sign, and what does it represent?.<br>
also on the slide # 32, there is a warning sign saying "the total number of<br>
electron is odd", so the degauss value was marked very low, as 0.0037. So<br>
does it mean that the degauss should be low for odd number of electron and<br>
higher for even cases?<br>
<br>
I really appreciate your helps!<br>
Tram<br>
<br>
<br>
On Thu, Jul 7, 2011 at 2:32 AM, Masoud Nahali <<a href="mailto:masoudnahali@gmail.com">masoudnahali@gmail.com</a>>wrote:<br>
<br>
><br>
> Dear Tram<br>
><br>
> I think that vc-relax calculation is more convenient for your<br>
> case; in addition you should glance over the below tutorial about defects :<br>
><br>
> <a href="http://www.fisica.uniud.it/~giannozz/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>
><br>
><br>
> Best Wishes<br>
><br>
> Masoud<br>
><br>
><br>
><br>
> --------------<br>
> Masoud Nahali, Sharif University of Technology<br>
> <a href="mailto:masoud.nahali@gmail.com">masoud.nahali@gmail.com</a>; <a href="http://alum.sharif.edu/~m_nahali" target="_blank">alum.sharif.edu/~m_nahali</a><<a href="http://alum.sharif.edu/%7Em_nahali" target="_blank">http://alum.sharif.edu/%7Em_nahali</a>><br>
><br>
> P Please don't print this e-mail unless you really need to.<br>
><br>
><br>
> *Tram wrote on Thu Jul 7 06:47:35 CEST 2011*<br>
>><br>
> Dear Everyone,<br>
> I have a quick question regarding the "relax" vs. "vc-relax"<br>
> calculation for my SiC structure. As I run the " scf" calculation with a<br>
> single defect, e.g. interstitial or sustitutional, the lattice parameter of<br>
> the unit cell is expected to be stretched. And as I checked, the lattice<br>
> constant got larger when introduced defect. Now, I'm just wondering between<br>
> the "relax" calculation (which will only relax the atomic position ) and the<br>
> "vc-relax" one (which will relax both atomic position and the lattice of the<br>
> 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>
> trambui at <a href="http://u.boisestate.edu" target="_blank">u.boisestate.edu</a> <<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a>><br>
><br><br>
</blockquote></div><br></div>