[Wien] About the occupation number

[Hua Wu]

On Saturday 27 August 2005 05:56, zhoukj wrote:
> Dear Dr.wu
>    I think the 6s occupation is reasonable. Because S includes
> 5s and 6s two orbitals. So there are 2 5s electrons and 0.1817
> 6s electrons. Due to 5d, I'm confused because I think my
> calculation should be right and I can show you DOS picture
> which indicates Dy2O3 is an insulator.
>
>   You can find at the bottom of WIEN2k-FAQ: "open core" 
treatment of 4(5)f electrons page:
>   :PCS01: PARTIAL CHARGES SPHERE =  1 S,P,D,F, ...
>
> Regular: 	:QTL01:  2.242   5.820   0.500   13.521
> Open core: 	:QTL01:  2.250   5.887   0.856    0.009
>
> In the regular calculation, there are two 5s electrons and
> 0.242 6s, almost six 5p electrons,........
>
>   In that case, P.Blaha use Yb as an example. As Yb has the
> configuration ([Xe]4f^13) 5d^1 6s^2, why the calculation tell
> us there are only 0.25 electrons in 6s orbital?
>
>
Please remember your choice of muffin-tin spheres.
The QTL** counts electron occupations only in that sphere.
Since Yb is metal and outer-shell 6s is a delocalized orbital, 
it is natural that the '6s' occupation is smaller
than unity, and a large 6s portion in interstitial region. 

best regards --- H. Wu

> Sincerely,
>
> ======= 2005-08-26 17:46:00 Original Message：=======
>
> >> 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
> >> -----------------------------------------------------------
> >>--- ----
> >>
> >>
> >>
> >>
> >>
> >>
> >> _______________________________________________
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> >> 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
> >_______________________________________________
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> >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> = = = = = = = = = = = = = = = = = = = =
>
>
>
>                            zhou ke jin
>                        zhoukj at ihep.ac.cn
>
>     Beijing Synchrotron Radiation Facility
>
>     IHEP,CAS,100049   P.O.Box  918  2-7
>
>     Tel:+86+10+88236375
>
>     11:54:50    2005-08-27
>
>
>
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