<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_ym19_1_1484409487760_26580"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484409487760_26609"><div id="yui_3_16_0_ym19_1_1484409487760_26632"><span id="yui_3_16_0_ym19_1_1484409487760_26610">Dear wien2k users.</span></div><div id="yui_3_16_0_ym19_1_1484409487760_26753"><span id="yui_3_16_0_ym19_1_1484409487760_26610"><br></span></div></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484409487760_26611"><span id="yui_3_16_0_ym19_1_1484409487760_26612">Please help me to get an answer to my query about optical properties with and without SOC effect</span><span id="yui_3_16_0_ym19_1_1484409487760_26613"> for no-magnetic compound? I</span><span id="yui_3_16_0_ym19_1_1484409487760_26614"> tried calculations (wien2k) with these steps (shown bellow) but epsillon2 has values larger by a factor of 2, compared with those obtained without soc effect. the steps are:</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484409487760_26615"><div dir="ltr" id="yui_3_16_0_ym19_1_1484409487760_26616"><span id="yui_3_16_0_ym19_1_1484409487760_26617">1) run_lapw + save_lapw (a regular SCF + save)<br id="yui_3_16_0_ym19_1_1484409487760_26618" clear="none"></span></div></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484409487760_26619"><span id="yui_3_16_0_ym19_1_1484409487760_26620">2) initso_lapw + run_lapw -so (SCF to take SOC effect)<br id="yui_3_16_0_ym19_1_1484409487760_26621"></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484409487760_26622"><span id="yui_3_16_0_ym19_1_1484409487760_26623">3) x kgen, </span>x lapw1, x lapwso (for denser k mesh)<br id="yui_3_16_0_ym19_1_1484409487760_26624"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484409487760_26625">4) x lapw2 -fermi -so (replace TOT with fermi)<br id="yui_3_16_0_ym19_1_1484409487760_26626"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484409487760_26627">5) edit case.inop + x optic -so</div><div dir="ltr" id="yui_3_16_0_ym19_1_1484409487760_26628">6) edit case.injoint + x joint</div>7) edit case.inkram + x kram<div id="yui_3_16_0_ym19_1_1484409487760_26757"> </div><div class="signature" id="yui_3_16_0_ym19_1_1484409487760_26759"><div id="yui_3_16_0_1_1453821081256_6989"><i id="yui_3_16_0_ym19_1_1484409487760_26758">******************************************************<br><span style="background-color:rgb(112, 172, 237);" id="yui_3_16_0_ym19_1_1484409487760_26774"><b id="yui_3_16_0_ym19_1_1484409487760_26773">Nacir GUECHI</b></span><br></i></div><div id="yui_3_16_0_1_1453821081256_6985"><i id="yui_3_16_0_ym19_1_1484409487760_26760">Dr. Physique de la matière solide.</i></div><div id="yui_3_16_0_1_1453821081256_6981"><i id="yui_3_16_0_ym19_1_1484409487760_26761">Enseignant-Chercheur à l'université du <a rel="nofollow" target="_blank" href="http://www.univ-medea.dz/fr/">Dr. Yahia FARES de Médéa</a>, Algeria (<cite class="_Rm">www.<b>univ-media</b>.dz</cite>).</i></div><div id="yui_3_16_0_1_1453821081256_6975"><i id="yui_3_16_0_ym19_1_1484409487760_26772">Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)</i></div><div id="yui_3_16_0_1_1453821081256_7000"><i id="yui_3_16_0_ym19_1_1484409487760_26776"><a rel="nofollow" id="yui_3_16_0_1_1453821081256_6999" target="_blank" href="http://laboratoires.univ-setif.dz/L.E.S.I.M.S/">http://laboratoires.univ-setif.dz/L.E.S.I.M.S/</a></i></div></div></div></body></html>