[Pw_forum] about the nelec in the outputfile

[Duy Le]

Did you check carefully? If you change the tot_charge, the number of
electron must be charged accordingly. The starting charge is generated to be
a non-charge system but then will be renormalized accordingly.

That number 200 is the total electron in your unit cell corresponding to the
neutral system.
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"


On Tue, Oct 27, 2009 at 10:17 PM, lfhuang <lfhuang at theory.issp.ac.cn> wrote:

>  Dear PWSCF Developers:
>
>     I am calculating the electronic structure of charged systems, and there
> is one thing that has confused me: Whatever how much "tot_charge"(in unit of
> 1 electron, am I right?) I set in the input files, the "nelec" or the "
> starting charge" in the output files always appears to be about 200.0. It
> seems this is not related to the problem of unit transformation, am I
> right?  Then, what does the number "200.0" means?
>
>     Any kind-hearted reply would be highly appreciated! Thanks very much!
>
> Best Wishes!
>
> Yours Sincerely
>
> L. F. Huang
>
> ------
>
> ======================================================================
> L.F.Huang(黄良锋) ph.D candidate, DFT and Phonon physics
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