[Wien] Occupation number

[Lyudmila Dobysheva]

> 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
 
Best regardsPRL56(1986)2407
Lyudmila Dobysheva
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