[Wien] Occupation number

[Peter Blaha]

Use the QTLs !

They give you the correct trend and the physical interpretation, but are
not "absolute" numbers. (This is not possible anyway, even if you would
use an LCAO basis, such "occupation" numbers depend on the method
(mullican,...) AND on the type of basis set).

huzhihui schrieb:
> Thanks!
> 
> Generally speaking, the change of isomer shift of 57Fe has a close 
> relationship with the change of valence electrons, so I want to get the 
> numbers of s, p, and d valence electrons of Fe atom or other atoms in 
> the alloys. However, the integrated density of states just gives the 
> number of electrons in muffin-tin sphere.
> 
>  
> 
> Z H Hu
> 
>  
> 
>  >/ How to get the real occupation number for each band? Since the QTL** 
> or the
> />/ integrated density of states just gives the number of electrons in
> />/ muffin-tin sphere, does it meaningful to use the QTL** value to 
> analyse the
> />/ isomer shift?
> /
>  >/Do not know about the occupation number for each band, but concerning 
> the
> />/isomer shift: it is formed by the electron density in the nucleus 
> centre.  In
> />/the scf file it is given by :RTO values. More precisely, RTO is the 
> dencity
> />/in the first point of radial mesh, very close to the centre, inside the
> />/nucleus. I am sure that QTL should not be used for tendencies of the 
> isomer
> />/shift, but RTO gives them, though it should be calibrated. Look for 
> example
> />/to PRL56(1986)2407/
> // 
>  
> 
>  
> 
> 
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