<div dir="ltr"><div class="gmail_default"><span style="color:rgb(153,0,255);font-family:'comic sans ms',sans-serif">Dear Hadi Arefi,</span></div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;color:rgb(153,0,255)">
<font color="#9900ff" face="comic sans ms, sans-serif">Thanks for the quick response. </font></div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;color:rgb(153,0,255)"><font color="#9900ff" face="comic sans ms, sans-serif">In the second point I meant that in the paper"<a href="http://www.nature.com/nature/journal/v488/n7413/full/nature11340.html">http://www.nature.com/nature/journal/v488/n7413/full/nature11340.html</a>" authors have calculated induced charge as </font><div class="gmail_default" style="display:inline">
</div><font color="#9900ff" face="Comic Sans MS">ρ(G111,E=X)-ρ(G111,E=0).They have also shown the charge density difference plot in supporting information. I am unable to understand how they have obtained the induced charge as a number.</font></div>
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<div class="gmail_default" style="font-family:'comic sans ms',sans-serif;color:rgb(153,0,255);display:inline">Thank you so much for your help.</div></div><div class="gmail_extra"><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;color:rgb(153,0,255);display:inline">
Regards,</div></div><div class="gmail_extra"><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;color:rgb(153,0,255);display:inline">Mudit Dixit</div><br><br><div class="gmail_quote">On 21 February 2014 18:27, Hadi Arefi <span dir="ltr"><<a href="mailto:hadi.arefi@tyndall.ie" target="_blank">hadi.arefi@tyndall.ie</a>></span> wrote:<br>
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<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Dear Mudit,<u></u><u></u></span></p><div class="">
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-family:'Comic Sans MS';color:rgb(31,73,125)">></span><span style="font-family:'Comic Sans MS';color:rgb(153,0,255)">My questions are following:<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-family:'Comic Sans MS';color:rgb(31,73,125)">></span><span style="font-family:'Comic Sans MS';color:rgb(153,0,255)">1. How apply electric filed in 111 direction.</span><span style="font-family:'Comic Sans MS';color:rgb(31,73,125)"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
</div><p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">You simply can redefine your lattice in the way that (111) direction lies along one of the x, y or z direction, then apply the field along that direction.
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<p class="MsoNormal"><span style="font-family:'Comic Sans MS';color:rgb(31,73,125)">></span><span style="font-family:'Comic Sans MS';color:rgb(153,0,255)">2. How </span></p><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;color:rgb(153,0,255);display:inline">
</div>ρ(G111,E=X)-ρ(G111,E=0) give a number not an array on FFT grid. <u></u><u></u><p></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
</div><p class="MsoNormal"><span style="color:rgb(31,73,125)">Not quite sure what you mean but obviously the difference going to be an array which you can plot using xcrysden. My understanding is that you did not add external charge by applying electric field and the difference
in charge density will rises from charge reorganisation due to external field (if there is any) unless you are interested in the local differences. Then you have the 3D mesh and need to find your points and subtract the values of equivalent points with and
without applying field and then summation.<u></u><u></u></span></p>
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<p class="MsoNormal"><span style="color:rgb(31,73,125)">HTH,<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:rgb(31,73,125)"><u></u> <u></u></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Hadi Arefi<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">PhD student<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Electronic theory&modeling group<u></u><u></u></span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Tyndall National Institute<u></u><u></u></span></b></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">University College Cork<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Lee Maltings<u></u><u></u></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Tel: <a href="tel:%2B353%2021%20234%206972" value="+353212346972" target="_blank">+353 21 234 6972</a><u></u><u></u></span></p>
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<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="color:rgb(31,73,125)">.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10pt;font-family:Tahoma,sans-serif">From:</span></b><span lang="EN-US" style="font-size:10pt;font-family:Tahoma,sans-serif"> <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a> [mailto:<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>]
<b>On Behalf Of </b>Mudit Dixit<br>
<b>Sent:</b> 20 February 2014 09:11<br>
<b>To:</b> <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
<b>Subject:</b> [Pw_forum] Charge density with and without the electric field<u></u><u></u></span></p><div><div class="h5">
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<p class="MsoNormal"><span style="font-family:'Comic Sans MS';color:rgb(153,0,255)">Dear PW users,<u></u><u></u></span></p>
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<p class="MsoNormal"><span style="font-family:'Comic Sans MS';color:rgb(153,0,255)">I am trying to calculate charge density difference (i.e. induced charge) in presence of Electric Field(G111 direction) and absence of electric filed. <u></u><u></u></span></p>
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<p class="MsoNormal"><span style="font-family:'Comic Sans MS';color:rgb(153,0,255)"><u></u> <u></u></span></p>
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<p class="MsoNormal"><span style="font-family:'Comic Sans MS';color:rgb(153,0,255)">My questions are following:<u></u><u></u></span></p>
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<p class="MsoNormal"><span style="font-family:'Comic Sans MS';color:rgb(153,0,255)">1. How apply electric filed in 111 direction.<u></u><u></u></span></p>
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<p class="MsoNormal"><span style="font-family:'Comic Sans MS';color:rgb(153,0,255)">2. How ρ(G111,E=X)-ρ(G111,E=0) give a number not an array on FFT grid. <u></u><u></u></span></p>
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<p class="MsoNormal"><span style="font-family:'Comic Sans MS';color:rgb(153,0,255)"><u></u> <u></u></span></p>
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<p class="MsoNormal"><span style="font-family:'Comic Sans MS';color:rgb(153,0,255)">Thanks a lot for your help.<u></u><u></u></span></p>
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<p class="MsoNormal"><span style="font-family:'Comic Sans MS';color:rgb(153,0,255)"><u></u> <u></u></span></p>
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<p class="MsoNormal"><span style="font-family:'Comic Sans MS';color:rgb(153,0,255)">Regards,<u></u><u></u></span></p>
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<p class="MsoNormal"><span style="font-family:'Comic Sans MS';color:rgb(153,0,255)">Mudit <u></u><u></u></span></p>
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