[Wien] Number of charge concentration in the system

[pieper]

No, that is the total number of valence electrons (see User Guide).

For results you should first look at case.scf (though volume and total 
electron number is hardly a result of Wien2k ...). For example use the 
grep command in a terminal set in your case directory:

> grep VOLUME *.scf
:VOL  : UNIT CELL VOLUME =     149.45692

> grep NUCLEAR *.scf
:NEC01: NUCLEAR AND ELECTRONIC CHARGE     54.00000    53.99861

(if I do these grep in a dir with a Wien2k case for hcp-Co, a hexagonal 
structure with 2 Co per unit cell)

> grep ELECTRONS *.scf
:NOE  : NUMBER OF ELECTRONS          =  30.000

(the number of valence electrons, like file case.in2)

Or view case.scf in your favorite editor and search for 'UNIT CELL', 
'NUCLEAR', 'VALENCE', or labels likes ':VOL', ':NOE', ':NEC', ... See 
the UG for a list and an explanation what (most of) the labels mean.

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


Am 02.11.2017 02:28, schrieb halim said:
> Dear Professor Pieper,
> 
> Thank you very much for your answer and clarification, and detailed
> answer.
> 
> Do you mean the total numbers of electrons is NE printed in file.in2?
> 
> Thank you for your answer.
> 
> Halim Said
> 
>  Le Mercredi 1 novembre 2017 22h26, pieper <pieper at ifp.tuwien.ac.at> a
> écrit :
> 
> 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
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>> 
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