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</o:shapelayout></xml><![endif]--></head><body lang=EN-AU link="#0563C1" vlink="#954F72"><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 have been running <i>xanes_dipole </i>calculations for graphene on QE 5.4.0 and get sigma*-intensity in graphene larger than pi*-intensity in the calculation. In contrast, in my experiments, pi*- is larger than sigma*-intensity.<o:p></o:p></p><p class=MsoPlainText>I was hoping maybe by using <i>xanes_quadrupole</i> I can get the intensity ratios the right way around.<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText>I have problems running xanes_quadrupole, the following is my input file<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText>&input_xspectra<o:p></o:p></p><p class=MsoPlainText> calculation = 'xanes_quadrupole'<o:p></o:p></p><p class=MsoPlainText> prefix = 'gc'<o:p></o:p></p><p class=MsoPlainText> outdir = './'<o:p></o:p></p><p class=MsoPlainText> xonly_plot = .false.<o:p></o:p></p><p class=MsoPlainText> xniter = 1000<o:p></o:p></p><p class=MsoPlainText> xcheck_conv = 50<o:p></o:p></p><p class=MsoPlainText> xerror = 0.001<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText> x_save_file = 'xspectra.save'<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText> xiabs = 2<o:p></o:p></p><p class=MsoPlainText> xcoordcrys = .false.<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText> xkvec(1) = 0<o:p></o:p></p><p class=MsoPlainText> xkvec(2) = 0<o:p></o:p></p><p class=MsoPlainText> xkvec(3) = 1<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText> xepsilon(1) = 1.0<o:p></o:p></p><p class=MsoPlainText> xepsilon(2) = 0.0<o:p></o:p></p><p class=MsoPlainText> xepsilon(3) = 0.0<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText>/<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText>&plot<o:p></o:p></p><p class=MsoPlainText> xgamma = 0.2<o:p></o:p></p><p class=MsoPlainText> xnepoint = 1000<o:p></o:p></p><p class=MsoPlainText> xemin = -10.0<o:p></o:p></p><p class=MsoPlainText> xemax = 40.0<o:p></o:p></p><p class=MsoPlainText> terminator = .true.<o:p></o:p></p><p class=MsoPlainText> cut_occ_states = .true.<o:p></o:p></p><p class=MsoPlainText>/<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText>&pseudos<o:p></o:p></p><p class=MsoPlainText> filecore = '/home/549/hxw549/Short/graphene/C.wfc'<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText> r_paw(1) = 1.0<o:p></o:p></p><p class=MsoPlainText> r_paw(2) = 1.0<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText>/<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText>&cut_occ<o:p></o:p></p><p class=MsoPlainText> cut_desmooth = 0.1<o:p></o:p></p><p class=MsoPlainText> cut_stepl = 0.01<o:p></o:p></p><p class=MsoPlainText>/<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText>8 8 1 0 0 0<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText>EOF<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoNormal>The xspectra output has an error of writing the following line repeatedly until my output file is about 8 Gb large and eventually the calculation ran out of time.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal> | For PAW proj. (l=2) #*: radial matrix element = 0.000000000<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText>I haven’t found any information in the mail forum regarding xanes_quadrupole calculation. Does anybody have any experience with running quadrupole calculations with xspectra? Am I doing something wrong? Please advise.<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=MsoPlainText><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>