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.
thank you Vineet Kumar Pandey IISER PUNE, INDIA PINCODE-411008 Phone: +91 8853094275 On Tue, Jul 4, 2017 at 2:49 PM, Thomas Brumme <[email protected]> wrote: > 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 > > > > _______________________________________________ > Pw_forum mailing > [email protected]http://pwscf.org/mailman/listinfo/pw_forum > > > -- > 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: [email protected] > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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