[Wien] occupation electrons number of each band

[L.Z. Sun]

dear Sarkar:
In the paper Phy.Rev.B 67,144104 (2003), according to the electrons occupy the impurity state the author give a sentence as below:
"From the present calculations the outmost impurity state has an occupation of around 1.3e for 72A-SC(Cd0)"
my question is: Did the statistics of electron occupation 1.3e give directly by WIEN calculation? if does where can i find it?
thanks advance
L.Z.Sun 




L.Z. Sun wrote:

Dear Wien2k users
which output files which i can find the electrons occupation number for each band?
thanks advance
L.Z.Sun 

In the case.output1 file, you would find a list of eigenvalues corresponding to the different k-points. For a non-spin-polarized calculation, the occupancy of each energy eigenvalue is 2 and the same for a spin-polarized calculation is 1. The valence band is clearly apparent in the list of eigen values as it usually starts at around -1 Ry.


-- 
************************************************************
Abir De Sarkar                     
Fritz-Haber-Institut der Max-Planck-Gesellschaft, 
Abteilung Theorie (Theory Department), Office : T 1.03
Faradayweg 4-6, D-14195 Berlin (Germany)
             (http://www.fhi-berlin.mpg.de/th)  
e-mail : sarkar at fhi-berlin.mpg.de  
PHONE: +49 30 8413 4852          FAX: +49 30 8413 4701
WWW : http://www.fhi-berlin.mpg.de/th/member/desarkar_a.html
      http://www.fhi-berlin.mpg.de/th/reuter/catalysis.html
************************************************************
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20040921/fb8bfe07/attachment.html