Dear Vineet Kumar,
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...
I think the output of average.x is just this... Thus, you'll need to
multiply by the xy-area of your unit cell...
Regards
Thomas
On 07/04/17 11:08, VineetKumar Pandey wrote:
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.
Vineet Kumar Pandey
IISER PUNE, INDIA
PINCODE-411008
Phone: +91 8853094275
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--
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: thomas.bru...@uni-leipzig.de
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