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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>
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<div class="moz-cite-prefix">On 07/04/17 11:08, VineetKumar Pandey
wrote:<br>
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cite="mid:CAPrrfwNKziC4ooAzcV=hDZgBAgRApNuykanPo6uMEs5_B-DcMw@mail.gmail.com"
type="cite">
<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>Vineet Kumar Pandey<br>
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IISER PUNE, INDIA<br>
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PINCODE-411008<br>
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Phone: +91 8853094275<br>
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<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>
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