[Wien] Occupation number

[huzhihui]

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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