[GSAS-II] atomic scattering factors of non common wavelengths

[Toby, Brian H.]

Dear Angeles, 

  GSAS-II computes scattering lengths for the actual wavelength supplied for each histogram. The generated values are shown in the .lst file. We do not at present have a method for a user to change the values that are used, but given that scattering factors are an approximation to begin with and their exact functional shape only has minor effects on the quality of fits, these values are probably as good as any others. The exception might be near an edge if one actually done a measurement, but that is pretty rarely done. 

Brian

> On Jan 22, 2021, at 4:41 AM, M. Angeles Gomez de la Torre via GSAS-II <gsas-ii at aps.anl.gov> wrote:
> 
> Dear all,
> 
> I am refining Synchrotron XRPD data (lambda=0.62005 A).
> 
> Are the atomic scattering factors of non-common wavelengths automatically calculated in GSAS2?
> 
> IF not, could someone indicate me how to introduce them manually?
> 
> Thanks in advance
> 
> Angeles
> 
> -- 
> Dr. M. Ángeles Gómez de la Torre
> Profesora Titular de Universidad
> Dpt. Química Inorgánica, Cristalografía y Mineralogía
> Facultad de Ciencias, Universidad de Málaga
> Campus de Teatinos 29010 Málaga
> Telf: +34 952131877
> Fax: +34 952131870 / +34 952132000
> https://sites.google.com/view/angelesgdelatorre/
> https://sites.google.com/view/cementscience-uma/home
> Skype: angelesgt
> 
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