<html><head></head><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px"><div id="yui_3_16_0_1_1451747045130_2622" dir="ltr"><span style="font-family: 'Times New Roman'; font-size: medium;" id="yui_3_16_0_1_1451747045130_2640" class="">Dear WIEN2k developers, </span></div><div id="yui_3_16_0_1_1451747045130_2622" dir="ltr"><span style="font-family: 'Times New Roman'; font-size: medium;" class=""><br></span></div><div id="yui_3_16_0_1_1451747045130_2622" dir="ltr"><span style="font-family: 'Times New Roman'; font-size: medium;" class="" id="yui_3_16_0_1_1451747045130_2697">Could anyone please explain to me the role of spin-orbit in L2,3 (or M4,5) ELNES </span><span style="font-family: 'Times New Roman'; font-size: medium;" id="yui_3_16_0_1_1451747045130_2644" class="">calculations? </span></div><div id="yui_3_16_0_1_1451747045130_2622" dir="ltr"><span style="font-family: 'Times New Roman'; font-size: medium;" class="" id="yui_3_16_0_1_1451747045130_2710">In particular, suppose I am trying to get L2,3 ELNES of </span><span style="font-family: 'Times New Roman'; font-size: medium;" id="yui_3_16_0_1_1451747045130_2648" class="">non-magnetic compounds.</span><br style="font-family: 'Times New Roman'; font-size: medium;" id="yui_3_16_0_1_1451747045130_2662" class=""><br><span style="font-family: 'Times New Roman'; font-size: medium;" id="yui_3_16_0_1_1451747045130_2778" class="">Does ELNES know about spin-orbit coupling and L2 vs. L3? In other words, how can I get the correct L2,3 ELNES of a compound (for example, L2,3 of Ti in TiC) with wien2k code?</span></div><div id="yui_3_16_0_1_1451747045130_2622" dir="ltr"><font face="Times New Roman" size="3"><br></font></div><div id="yui_3_16_0_1_1451747045130_2622" dir="ltr"><font face="Times New Roman" size="3" id="yui_3_16_0_1_1451747045130_2835">If I say true,</font></div><div id="yui_3_16_0_1_1451747045130_2622" dir="ltr"><font face="Times New Roman" size="3" id="yui_3_16_0_1_1451747045130_2834">1. initializing with changing the occupation number of 2p1/2 in case.inc.</font></div><div id="yui_3_16_0_1_1451747045130_2622" dir="ltr"><font face="Times New Roman" size="3" id="yui_3_16_0_1_1451747045130_2855">2. running a spin-orbit scf (run_lapw -so -ec 0.0001 -p)</font></div><div id="yui_3_16_0_1_1451747045130_2622" dir="ltr"><font face="Times New Roman" size="3" id="yui_3_16_0_1_1451747045130_2884">3. telnes3 program in tasks section.</font></div><div id="yui_3_16_0_1_1451747045130_2622" dir="ltr">4. repeating above statements for 2p3/2</div><div id="yui_3_16_0_1_1451747045130_2622" dir="ltr">5. sum up the L2 and L3 spectra results</div><div id="yui_3_16_0_1_1451747045130_2622" dir="ltr"><br style="font-family: 'Times New Roman'; font-size: medium;" id="yui_3_16_0_1_1451747045130_2664" class=""><span style="font-family: 'Times New Roman'; font-size: medium;" id="yui_3_16_0_1_1451747045130_2666" class="">Many thanks in advance for your help,</span><br></div><div id="yui_3_16_0_1_1451747045130_2622" dir="ltr"><span style="font-family: 'Times New Roman'; font-size: medium;" class=""><br></span></div><div id="yui_3_16_0_1_1451747045130_2622" dir="ltr"><span style="font-family: 'Times New Roman'; font-size: medium;" class="">Hajar</span></div></div></body></html>