<div dir="ltr"><div>From the header of next version of average.f90:<br><br> ! The planar average is defined as<br> ! p(k) = \sum_{i=1}^{N_1} \sum_{j=1}^{N_2} Q(i,j,k) / (N_1 N_2)<br> ! along direction 3, and the like for directions 1 and 2;<br> ! N_1, N_2, N_3 are the three dimensions of the 3D FFT.<br> ! Note that if Q is a charge density whose integral is Z_v:<br> ! Z_v = \int p(z) dV = \sum_k p(k) \Omega/N_3<br> ! where \Omega is the size of the unit cell (or supercell) <br></div><div><br></div><div>P.<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jul 4, 2017 at 12:02 PM, VineetKumar Pandey <span dir="ltr"><<a href="mailto:vineetkumar.pandey@students.iiserpune.ac.in" target="_blank">vineetkumar.pandey@students.iiserpune.ac.in</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>dear sir, when we do average.x, we get charge per unit surface, I want to know unit of charge , I mean it's in electronic unit or coulomb. and sir I multiplied it by area. it's coming half of the charge in comparison with what it should be. <br><br><br></div>thank you<br></div><div class="gmail_extra"><span class=""><br clear="all"><div><div class="m_7239846885070318811gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div class="m_7239846885070318811gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div><div>Vineet Kumar Pandey<br></div></div>IISER PUNE, INDIA<br></div>PINCODE-411008<br><br>Phone: <a href="tel:+91%2088530%2094275" value="+918853094275" target="_blank">+91 8853094275</a><br><br></div></div></div></div></div></div></div>
<br></span><div><div class="h5"><div class="gmail_quote">On Tue, Jul 4, 2017 at 2:49 PM, Thomas Brumme <span dir="ltr"><<a href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p>Dear Vineet Kumar,</p>
<p>if you average the charge over a surface you'll get the charge
per unit surface. Integrating this will give you the total charge
per unit surface...</p>
<p>I think the output of average.x is just this... Thus, you'll need
to multiply by the xy-area of your unit cell...</p>
<p>Regards</p>
<p>Thomas<br>
</p><div><div class="m_7239846885070318811h5">
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<div class="m_7239846885070318811m_-4534274059609613086moz-cite-prefix">On 07/04/17 11:08, VineetKumar Pandey
wrote:<br>
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<div dir="ltr">I am trying to calculate charge density(rho) as a
function of z axis. what I did by using pp.x and then average.x.
but when I am integrating rho(z) with respect to z. I am not
getting the total charge, that I have in my system. can anybody
help me to get out of it? actually, my system is PbI2. and it
has 18 e- in a unit cell. <br clear="all">
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<div class="m_7239846885070318811m_-4534274059609613086gmail_signature" data-smartmail="gmail_signature">
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<div>Vineet Kumar Pandey<br>
</div>
</div>
IISER PUNE, INDIA<br>
</div>
PINCODE-411008<br>
<br>
Phone: <a href="tel:+91%2088530%2094275" value="+918853094275" target="_blank">+91 8853094275</a><br>
<br>
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<pre class="m_7239846885070318811m_-4534274059609613086moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
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