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<DIV><SPAN class=670004921-25042006>Dear Wien users, </SPAN></DIV>
<DIV><SPAN class=670004921-25042006></SPAN> </DIV>
<DIV><SPAN class=670004921-25042006>I wonder if I can use lapw3 to calculate
the atomic form factor for individual atoms in an alloy. </SPAN></DIV>
<DIV><SPAN class=670004921-25042006></SPAN> </DIV>
<DIV><SPAN class=670004921-25042006>If I understand this correctly, lapw3
computes the atomic form factor (so-called X-ray structure factor) of a
unit cell, including contributions from all elements (if not an elemental
solid) in the unit cell. The is the averaged atomic form factor <f>.
Any guidance/suggestions how to calculate the form factor of
individual atoms? I need this in order to compare how the atomic form
factor in an alloy ( or a compound) differs from the tabulated value
of "neutral atoms", and this information will help me to simulate
X-ray diffraction experiments with high accuracy. </SPAN></DIV>
<DIV><SPAN class=670004921-25042006></SPAN> </DIV>
<DIV><SPAN class=670004921-25042006>Your help would be greatly
appreciated.</SPAN></DIV>
<DIV><SPAN class=670004921-25042006></SPAN> </DIV>
<DIV><SPAN class=670004921-25042006></SPAN><SPAN class=670004921-25042006>Howard
Sheng</SPAN></DIV>
<DIV><SPAN class=670004921-25042006></SPAN> </DIV>
<DIV><SPAN class=670004921-25042006>Dept. Materials Science &
Engineering</SPAN></DIV>
<DIV><SPAN class=670004921-25042006>Johns Hopkins University</SPAN></DIV>
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