Dear Peter and Wien2k users, I have two questions regarding the calculation of X-ray spectra.
Q1: For a spin non-polarized state in a system with spin-orbit coupling, I did the following after setting up a supercell structure file 1/ Remove one electron from case.inc 2/ Add one more electron into case.in2c (because of spin-orbit coupling) 3/ Run self-consistency by taking, for example, run_lapw -so -cc 0.0001 -i 40 4/ Then I have to generate the case.qtl file by running x lapw1 x lapwso (Edit case.in2c to remove the extra one electron at this stage of before running x lapw2.) x lapw2 -so -qtl (Edit case.inxs) x xspec Is this a correct list of steps? Q2: I am planning to calculate the X-ray spectra for a magnetic system with spin-orbit coupling (like UO2). What is the correct steps I should take within LDA+U? Your help will be greatly appreciated. Best regards, Jian-Xin Zhu P.S.: I am using wien2k.10.1.