[Pw_forum] (no subject)

Thomas Brumme 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
> PINCODE-411008
> Phone: +91 8853094275
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> Pw_forum mailing list
> Pw_forum at pwscf.org
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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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