[Wien] atomic form factor calculation

[HW Sheng]

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

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