Hello QE community
I am trying to compare the xspectra (5.3.0) and experimental absorption data at the carbon K-edge, that is, the measured energies for carbon K-edge between 285 eV and 320 eV. How does one shift the xspectra simulation to the absolute energy scale of the experiment? I think that means getting an element-specific absolute value of the energy shift. I understand that the calculated Fermi energy is one quantity we need to shift by - but this value is nowhere near the ~285 eV needed to make a sensible comparison. And, if the absolute value was element-specific, in this case for carbon, it presumably comes from the generation of the pseudopotential and is hopefully recorded in the pseudopotentil file (e.g. C.star1s-pbe-mt_gipaw.UPF). What are the units of the energy given in this particular file? "<PP_GIPAW_CORE_ORBITAL> 1 0 N L 1S eig: -25.48712189" -Hud UNSW Canberra
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