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

[Leopoldo Suescun]

Hi Maria,
GSAS-II includes fprime routine that calculates the anomalous scattering
components automatically for the wavelength you are using.
You could confirm the right f' and f'' are being used just by exporting the
full cif file and check the corresponding loop. Or by running
fprime routine in the Calculate tab.
For example:
loop_  _atom_type_symbol _atom_type_number_in_cell
        _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
        _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
        _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
        _atom_type_scat_length_neutron _atom_type_scat_source
        _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
  O    48     ?          ?          ?          ?          ?          ?
     ?          ?          ?          ?
      https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
     0.034   0.020
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
  Y    32     ?          ?          ?          ?          ?          ?
     ?          ?          ?          ?
      https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
    -0.601   1.378
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

The rest of the parameters (not present in my file, probably because I was
off-line when I created the experiment, come from:
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

I hope this helps
Leo

El vie, 22 ene 2021 a las 7:41, M. Angeles Gomez de la Torre via GSAS-II (<
gsas-ii at aps.anl.gov>) escribió:

> 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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-- 
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Prof. Agr. Dr. Leopoldo Suescun
Cryssmat-Lab/DETEMA, Facultad de Química, Universidad de la República.
e-mail: leopoldo at fq.edu.uy
Tel: (+598) 29290705
Fax: (+598) 29241906*
Mailing address:
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