[Pw_forum] (no subject)
vineetkumar.pandey at students.iiserpune.ac.in
Tue Jul 4 12:02:06 CEST 2017
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.
Vineet Kumar Pandey
IISER PUNE, INDIA
Phone: +91 8853094275
On Tue, Jul 4, 2017 at 2:49 PM, Thomas Brumme <thomas.brumme at uni-leipzig.de>
> 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...
> 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
> 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.brumme at uni-leipzig.de
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