[Wien] About the occupation number

[Hua Wu]

>
> But when I calculate Dy2O3 which is an insulator, the 
Dy2O3.outputst file also tell me that the configuration is [Xe]
4f9 5d1 6s2, and the QTL of the SCF file shows as below:
>  :PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,...
>  :QTL001:       2.1817   6.0839   0.9195   9.1285
>
Is this output from the initial loops or 
last ones after convergence ? 

attention should be paid to the self-consistent 
(converged) results. If the above results are
already taken after convergence, they may 
imply that your calculation was wrong. 
in Dy2O3 insulator, Dy is formally 3+. 
The (5)d(6)s occupation due to hybridizations
should be much smaller than those shown above.
     
>  So, I'm confused.Why the 5ds occupation is still 0.9195? 
> From my view, Dy2O3 is an insulator, and the 5d and 6s band
> should be empty. I don't know which file can tell us true
> occupation.
>
>   If possible, could you show me which file is true or whether
> we can learn the true occupation number of different orbital
> from wien?
>
>
> Sincerely yours,
> Zhou Ke jin
>
>
> --------------------------------------------------------------
>----
>
>                       Beijing Synchrotron Radiation Facility
>
>                       IHEP,CAS,100049   P.O.Box  918  2-7
>
>                       Tel:+86+10+88236375
> mail:Kejin.Zhou at ihep.ac.cn
>
>                       21:49:04    2005-08-26
> --------------------------------------------------------------
>----
>
>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Dr. Hua WU

II. Physikalisches Institut
der Uni. zu Koeln,
Zuelpicher Str. 77,
D-50937 Koeln
Germany

Email: wu at ph2.uni-koeln.de
Tel: +49-221-4703599
Fax: +49-221-4705178