[Wien] About the occupation number

[zhoukj]

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?  


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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>
>-- 
>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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= = = = = = = = = = = = = = = = = = = =
			
 

                           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