[Wien] Number of charge concentration in the system

[pieper]

You want to know the overall electron concentration? Why use Wien2k for 
that one?

If your unit cell is spanned by crystallografic basis vectors a,b,c then 
the volume is V=a*(b x c).

If your unit cell contains n_i atoms of elements nuclear charge Z_i the 
total number of electrons is N=sum_i(n_i*Z_i).

The concentration is c=N/V.

And yes, volume V as well as total number of electrons N are printed in 
Wien2k's result file ...


---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 01.11.2017 05:19, schrieb halim said:
> Dear Wien2k  users community,
> 
> I would like to ask you if we can get the results of  total number of
> concentration of the system from wien2k code
> 
> Looking forward your answer.
> 
> Halim Said
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html