[Wien] atomic form factor calculation

[L. D. Marks]

See http://scripts.iucr.org/cgi-bin/paper?lc5043 . The tabulated x-ray 
scattering factors and those from dstart are essentially the same, the 
changes on bonding are much larger.

On Tue, 25 Apr 2006, HW Sheng wrote:

> Dear Wien users,
>
> I wonder if I can use lapw3 to calculate the atomic form factor for
> individual atoms in an alloy.
>
> 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.
>
> Your help would be greatly appreciated.
>
> Howard Sheng
>
> Dept. Materials Science & Engineering
> Johns Hopkins University
>
>

Note: if you have an old email address for me, please note that "nwu" has
been changed to "northwestern".
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Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu
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