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tschoonj / xraylib

A library for X-ray matter interaction cross sections for X-ray fluorescence applications
https://github.com/tschoonj/xraylib/wiki
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EdgeEnergy shell is invalid #215

Closed bbazi closed 1 year ago

bbazi commented 1 year ago

Hi Tom,

When calculating the absorption edge energies for specific elements I got an error for Z=26 (Fe), I am going through all the shells as indicated in the xmimsimdata file. Fe should contain 10 shells but when I call xraylib.EdgeEnergy(26, 9) for the last shell, the error says this last shell is invalid. Do you perhaps see what's going on?

Cheers, Benjamin

edgeenergy error

tschoonj commented 1 year ago

This is because there are no edge energies available for Fe's N1 shell, even though it is occupied. There is Compton profile data available for that shell though, which is reflected in the XMI-MSIM data file.

bbazi commented 1 year ago

Thanks for the answer. Best, Benjamin