[Wien] About the occupation number
zhoukj
zhoukj at ihep.ac.cn
Tue Aug 30 16:42:21 CEST 2005
Dear Wu,
I have read case.scf file carefully and compared some examples. I found CHA*** could tell us charges which belongs to MT sphere**, and use electrons of semicore&valence states to substract CHA***, we can gain charges which belongs to interstitial regime.
I read the example in Wien that TiO2.scf:
......
:CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.410515
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F
:QTL001: 2.0814 5.9725 1.2991 0.0464
....
...
:CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.216109
:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F
:QTL002: 1.5925 3.6100 0.0103 0.0026
...
...
:CHA : TOTAL CHARGE INSIDE UNIT CELL = 48.000000
...
...
CHARGES OF MIXED CHARGE DENSITY
:CTO : TOTAL INTERSTITIAL CHARGE= 8.3145331
:CTO001: TOTAL CHARGE IN SPHERE 1 = 19.4105152
:CTO002: TOTAL CHARGE IN SPHERE 2 = 7.2161092
....
....
So, we can find that Ti 3d electrons belong to MT sphere are 1.2991. But due to insulator of TiO2, I think Ti4+ should have very little 3d charges.I don't know what's the reason. According to my opinion, QTL*** couldn't tell us true occupation of shells of different materials.
Sincerely,
======= 2005-08-29 09:31:00 Original Message：=======
>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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>> >
>> >--
>> >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
>>
>>
>>
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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
22:16:39 2005-08-30
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