<div dir="ltr">Hi Maria,<div>GSAS-II includes fprime routine that calculates the anomalous scattering components automatically for the wavelength you are using.</div><div>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.</div><div>For example: </div><div>loop_ _atom_type_symbol _atom_type_number_in_cell<br> _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3<br> _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2<br> _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c<br> _atom_type_scat_length_neutron _atom_type_scat_source<br> _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_dispersion_source<br> O 48 ? ? ? ? ? ? ? ? ? ?<br> <a href="https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py">https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py</a><br> 0.034 0.020 <a href="https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py">https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py</a><br> Y 32 ? ? ? ? ? ? ? ? ? ?<br> <a href="https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py">https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py</a><br> -0.601 1.378 <a href="https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py">https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py</a><br></div><div><br></div><div>The rest of the parameters (not present in my file, probably because I was off-line when I created the experiment, come from:</div><div><a href="https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py" target="_blank">https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py</a><br></div><div><br></div><div>I hope this helps</div><div>Leo</div><div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El vie, 22 ene 2021 a las 7:41, M. Angeles Gomez de la Torre via GSAS-II (<<a href="mailto:gsas-ii@aps.anl.gov" target="_blank">gsas-ii@aps.anl.gov</a>>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear all,<br>
<br>
I am refining Synchrotron XRPD data (lambda=0.62005 A).<br>
<br>
Are the atomic scattering factors of non-common wavelengths <br>
automatically calculated in GSAS2?<br>
<br>
IF not, could someone indicate me how to introduce them manually?<br>
<br>
Thanks in advance<br>
<br>
Angeles<br>
<br>
-- <br>
Dr. M. Ángeles Gómez de la Torre<br>
Profesora Titular de Universidad<br>
Dpt. Química Inorgánica, Cristalografía y Mineralogía<br>
Facultad de Ciencias, Universidad de Málaga<br>
Campus de Teatinos 29010 Málaga<br>
Telf: +34 952131877<br>
Fax: +34 952131870 / +34 952132000<br>
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Skype: angelesgt<br>
<br>
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<a href="https://mailman.aps.anl.gov/mailman/listinfo/gsas-ii" rel="noreferrer" target="_blank">https://mailman.aps.anl.gov/mailman/listinfo/gsas-ii</a></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><span style="font-size:12.8px">#YoUsoTapabocas y mantengo #DFS</span></div><div><span style="font-size:12.8px"><br></span></div></div><div dir="ltr"><span style="font-size:12.8px">Prof. Agr. Dr. Leopoldo Suescun </span><br style="font-size:12.8px"><span style="font-size:12.8px">Cryssmat-Lab/DETEMA, Facultad de Química, Universidad de la República.<br></span><span style="font-size:12.8px">e-mail: </span><a href="mailto:leopoldo@fq.edu.uy" style="font-size:12.8px" target="_blank">leopoldo@fq.edu.uy</a><span style="font-size:12.8px"> </span></div><div dir="ltr"><span style="font-size:12.8px">Tel: (+598) 29290705</span><br style="font-size:12.8px"><span style="font-size:12.8px">Fax: (+598) 29241906*</span></div><div dir="ltr"><span style="font-size:12.8px">Mailing address: </span></div><div dir="ltr"><span style="font-size:12.8px">Cryssmat-Lab./DETEMA </span></div><div dir="ltr"><span style="font-size:12.8px">Facultad de Quimica <br>Av. Gral. Flores 2124 </span></div><div dir="ltr"><span style="font-size:12.8px">Montevideo 11800 </span></div><div dir="ltr"><span style="font-size:12.8px">Uruguay</span></div><div dir="ltr"><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Seguime en/Follow me at <font face="georgia, serif" color="#ffffff" style="background-color:rgb(69,129,142)">ResearchGate</font></span></div><div><div><a href="https://www.researchgate.net/profile/Leopoldo_Suescun" style="font-size:12.8px" target="_blank">https://www.researchgate.net/profile/Leopoldo_Suescun</a></div><div><span style="font-size:12.8px"><br></span></div></div><div><span style="font-size:12.8px">ORC<b><font color="#6aa84f">ID</font></b>: </span><span style="font-size:12.8px"><a href="https://orcid.org/0000-0002-7606-8074" target="_blank">https://orcid.org/0000-0002-7606-8074</a></span></div></div></div></div><div id="m_-6186801709613753565DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2"><br>
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