[Pw_forum] (no subject)
thomas.brumme at uni-leipzig.de
Tue Jul 4 11:19:55 CEST 2017
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
> Pw_forum mailing list
> Pw_forum at pwscf.org
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Tel: +49 (0)341 97 36456
email: thomas.brumme at uni-leipzig.de
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