[Wien] The structure factors

[Marek Necas]

Dear Wien users,

I'm trying to reproduce the calculation of the structure factors 
of silicon, previously published by Zuo et al. (J. Phys.: Condens.
Matter 9, 1997, 7541). I have followed the description given by 
authors for LAPW calculations, unfortunately my structure factors
are quite different from those published. Maybe better understanding 
of the output3 file would be helpful for my next experiments.

What is the difference between two sections "STRUCTURFACTORS FOR OUT"
and "X - RAY STRUCTURFACTORS" ? 

In addition, there are several sections "X - RAY FORMFACTOR FOR SITE"
which I understand to be a contribution of the atom at that position
to the overall structure factor. However, what is the meaning of so 
many columns in those sections ?

Finally, even the calculation is set with lattice constant a=5.4307A
as stated in the paper, the structure factors set is calculated for 
a=10.26222A (as follows from the heading of the output3 file). Is it
possible to force the program to output the reflections for 5.4307A
setting ?

Sincerely,

Marek Necas