Hi<br><br>can anybody please suggest me. I am studying a system of Ni with 40 atoms and then i am replacing one Ni with any other alloying elements. I want to the charge density plot. I have got the charge density by two methods.<br>
1) substituted the alloying element and performed scf through pw.x, and pp.x<br>2) relax the structure and then performed scf through pw.x, and pp.x.<br><br>what difference should i try to figure out which will suggest the right method.<br>
<br>Thanks in advance<br> vicky singh<br><br><div class="gmail_quote">On Wed, May 11, 2011 at 10:14 AM, vicky singh <span dir="ltr"><<a href="mailto:kirtinandan07@gmail.com">kirtinandan07@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">I am very new to analyse the charge density plot. Now I am plottting the charge density for the supersell by relaxing the structure and then performing scf and then pp.x and without relaxing i.e scf and pp.x. with the results what should i be careful about for both the case. How should i decide the correct approach. I tried to look for any paper but what i could get just mention the charge density plot. can anybody plese help.<div>
<div></div><div class="h5"><br>
<br><div class="gmail_quote">On Tue, May 10, 2011 at 12:44 AM, vicky singh <span dir="ltr"><<a href="mailto:kirtinandan07@gmail.com" target="_blank">kirtinandan07@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Thanks for your advice.<br><br><br><div class="gmail_quote"><div><div></div><div>On Mon, May 9, 2011 at 4:23 PM, Masoud Nahali <span dir="ltr"><<a href="mailto:masoudnahali@gmail.com" target="_blank">masoudnahali@gmail.com</a>></span> wrote:<br>
</div></div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div><div></div><div>
<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="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<br>
<br>
Hi<div><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><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>
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