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 ...
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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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