Thanks for your advice.<br><br><br><div class="gmail_quote">On Mon, May 9, 2011 at 4:23 PM, 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 clear="all"><br><div class="gmail_quote">On Mon, May 9, 2011 at 12:29 PM, vicky singh 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>
<br>
Hi<div class="im"><br>
<br>
I am studying the effect of alloying on a supercell with 40 atoms. I am<br>
replacing one Ni with different alloying elements. To get the charge density<br>
should i relax the system and the perform the scf or simple scf will give<br>
the effect of alloying.<br>
<br></div>
Thanks in advance.<div class="im"><br>
<br>
vicky singh<br>
research student<br>
Bangalore<br></div></blockquote></div><br> Dear Vicky<br><br>Atoms with different sizes have different strain effects in your system and certainly their electronic states aren't same. So if I were you I do a relax calculation. Also, if you want to decrease the cost of your calculations, sometimes it may be good to fix the positions of some side atoms. I hope it helps. <br>
<br><div><div style="text-align: center;"><div style="text-align: center;"><font size="1"><span style="font-size: small;"><span><span style="font-size: 9pt; line-height: 14px; font-family: 'Comic Sans MS'; color: black;">Best Wishes</span></span><span style="font-size: 9pt; line-height: 14px; font-family: 'Comic Sans MS'; color: black;"></span></span></font><br>
<font size="1"><span style="font-size: small;"><span style="font-size: 9pt; line-height: 14px; font-family: 'Comic Sans MS'; color: black;"></span></span></font><br><font size="1"><span style="font-size: small;"><span style="font-size: 9pt; line-height: 14px; font-family: 'Comic Sans MS'; color: black;"><span> Masoud<br>
<br></span></span></span></font></div><font size="1"><span style="font-size: small;"><span style="font-size: 9pt; line-height: 14px; font-family: 'Comic Sans MS'; color: black;"></span></span></font></div><font size="1"><span style="font-size: small;"><span style="font-size: 9pt; line-height: 14px; font-family: 'Comic Sans MS'; color: black;"><span>--------------</span><br>
<font color="#888888">
<span>Masoud Nahali, Sharif University of Technology</span></font></span></span></font></div>
<br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br></blockquote></div><br>