Re: [sdpd] scattering coefficients in fullprof

[Armel Le Bail <alb...@cristal.org>]

Hello,

>I am a new user of fullprof and I am trying to refine a structure of a 
>selenide compound.
>I can't start the process due to warning message of fullprof about 
>scattering coefficients
>that is missing. I will be happy to know why and how I can solve this problem

Selenium is not missing in the Fullprof tables (you may obtain
the full tables in the ftab.for file which was available, in the past,
somewhere in the FTP or Web distribution site of Fullprof).

Your problem is that probably the element is not at the right place
in the line describing the atomic position, or you have uses some charge
(there is only Se in the list). Something like the following should work :

!Atom Typ       X        Y        Z     Biso      Occ     In Fin N_t Spc /Codes
Se1 SE      0.20899  0.99693  0.23551  4.78814  1.00000   0   0   0    0

Best wishes,

Armel



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