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 <pie...@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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