A warning about feff8 vs feff6

Dear ifeffit community, While doing some fitting of theoretically produced data, we noticed that there are some differences between feff6 and feff8, even when all settings are the same as far as we can tell. This was expected for some parameters such as the E0 shift, since the approximation has changed from feff6 to feff8. However, there is also a difference in the scattering amplitudes. In particular, for the Pt case that we are looking at, the nearest neighbor scattering amplitudes from feff8,9, and 10 are roughly 11/12 the size of the scattering amplitudes from feff6. This likely has something to do with a difference in the prescription to create the muffin-tin potentials, but we haven't tracked down the difference completely. In any case, as found by Bruce Ravel <https://urldefense.us/v3/__http://bruceravel.github.io/SCFtests/scf.html__;!... >, differences in physical parameters between feff6 and feff8 are within errors of each other when each code is used consistently. This message is mainly meant to warn people not to mix the two codes when doing analysis. For example, an s02 extracted by fitting data with feff6 cannot be used with a feff8 analysis. -- Joshua Kas (He/Him/His) Research Assistant Professor University of Washington
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Joshua J. Kas