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<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
face="Times New Roman">Thanks!</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
face="Times New Roman">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.</FONT></SPAN></P>
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<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
face="Times New Roman">Z H Hu</FONT></SPAN></P>
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lang=EN-US></SPAN> </P></FONT></DIV>
<DIV>><I> How to get the real occupation number for each band? Since the
QTL** or the<BR></I>><I> integrated density of states just gives the number
of electrons in<BR></I>><I> muffin-tin sphere, does it meaningful to use the
QTL** value to analyse the<BR></I>><I> isomer shift?<BR></I><BR>><EM>Do
not know about the occupation number for each band, but concerning the
<BR></EM>><EM>isomer shift: it is formed by the electron density in the
nucleus centre. In <BR></EM>><EM>the scf file it is given by :RTO
values. More precisely, RTO is the dencity <BR></EM>><EM>in the first point
of radial mesh, very close to the centre, inside the <BR></EM>><EM>nucleus. I
am sure that QTL should not be used for tendencies of the isomer
<BR></EM>><EM>shift, but RTO gives them, though it should be calibrated. Look
for example <BR></EM>><EM>to PRL56(1986)2407</EM></DIV>
<DIV><EM></EM> </DIV>
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