Hi Yang,
On Sun, Jan 23, 2022 at 11:30 AM Hu, Yang (HIU) <yang...@kit.edu> wrote: > Dear IFEFFIT members, > > > > I am trying to apply the FEFF calculation on Metal-[Fe(CN)6] type > materials (in Larch). The calculations were successful with cif files from > (K, Na)x(Cu, Ni) [Fe(CN)6] for both C-coordinated Fe and N-coordinated > metals, and their results include higher-order paths. > > > > However, the calculation on NaxFe[Fe(CN)6] always gives the warning “…Two > atoms very close together. Check input…” and takes long time. The > calculated results have some collinear 5- and 6-leg paths with several > hundred or even thousand importance value. > > > > I am wondering if it is possible to limit the multiple scattering to a > lower order in the calculation (such as suggested in Artemis user guide). > > Plus, if I only aim to model the nearest Fe-C and Fe-N for its Fe K-edge > spectra, are there any alternative methods for the calculation? — I also > would like to ask whether it is meaningful to do this while ignoring those > multiple scatterings in this type of materials. > > > I'm not sure why those (or one of them?) is reporting "atoms too close together". You can control "how far out to go in R" with "RPATH" - is a value that is smaller than the cluster size. That is, you could use something like RPATH 5.25 to consider paths with distance (half-path lengths) up to 5.25 Ang. You can use NLEG to set the maximum number of legs in a mulltiple-scattering path. That is, NLEG 2 would mean "single scattering only", but you might want to actually use 3 or 4. The default is 8 (in Feff8 that is, it is 7 with Feff6). Cheers, --Matt
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