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</o:shapelayout></xml><![endif]--></head><body lang=EN-AU link=blue vlink=purple><div class=WordSection1><p class=MsoPlainText>Hello QE community<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText>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.<o:p></o:p></p><p class=MsoPlainText> <o:p></o:p></p><p class=MsoPlainText>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.<o:p></o:p></p><p class=MsoPlainText>C.star1s-pbe-mt_gipaw.UPF). What are the units of the energy given in this particular file?<o:p></o:p></p><p class=MsoPlainText> <o:p></o:p></p><p class=MsoPlainText>“<PP_GIPAW_CORE_ORBITAL><o:p></o:p></p><p class=MsoPlainText> 1 0 N L 1S eig: -25.48712189”<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText>-Hud<o:p></o:p></p><p class=MsoPlainText>UNSW Canberra<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>