<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_1484395381946_37548"></div><div id="yui_3_16_0_ym19_1_1484395381946_37569"><span id="yui_3_16_0_ym19_1_1484395381946_37570">Hi.</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484395381946_37571"><span id="yui_3_16_0_ym19_1_1484395381946_37572">how to do optic with soc for no-magnetic compound?</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484395381946_37573"><span id="yui_3_16_0_ym19_1_1484395381946_37574">i
tried 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_1484395381946_37575"><span id="yui_3_16_0_ym19_1_1484395381946_37576">* run_lapw + save_lapw<br id="yui_3_16_0_ym19_1_1484395381946_37577" clear="none"></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484395381946_37578"><span id="yui_3_16_0_ym19_1_1484395381946_37579">*initso_lapw + run_lapw -so</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484395381946_37580"><span id="yui_3_16_0_ym19_1_1484395381946_37581">* x kgen, </span>x lapw1, x lapwso</div><div dir="ltr" id="yui_3_16_0_ym19_1_1484395381946_37582">* x lapw2 -fermi -so</div><div dir="ltr" id="yui_3_16_0_ym19_1_1484395381946_37583">* edit case.inop + x optic -so</div><div dir="ltr" id="yui_3_16_0_ym19_1_1484395381946_37584">* edit case.injoint + x joint</div>* edit case.inkram + x kram<div id="yui_3_16_0_ym19_1_1484395381946_37725"> </div><div class="signature" id="yui_3_16_0_ym19_1_1484395381946_37727"><div id="yui_3_16_0_1_1453821081256_6989"><i>******************************************************<br><span style="background-color:rgb(112, 172, 237);"><b>Nacir GUECHI</b></span><br></i></div><div id="yui_3_16_0_1_1453821081256_6985"><i>Dr. Physique de la matière solide.</i></div><div id="yui_3_16_0_1_1453821081256_6981"><i>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>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_1484395381946_37728"><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 class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: times new roman, new york, times, serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"><font size="2" face="Arial"> Le Samedi 14 janvier 2017 14h13, Nacir GUECHI <guechiphy@yahoo.fr> a écrit :<br></font></div> <br><br> <div class="y_msg_container"><div id="yiv9419104618"><div><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:16px;"><div id="yiv9419104618yui_3_16_0_ym19_1_1484395381946_10249"><span>Hi.</span></div><div dir="ltr" id="yiv9419104618yui_3_16_0_ym19_1_1484395381946_10510"><span id="yiv9419104618yui_3_16_0_ym19_1_1484395381946_10509">how to do optic with soc for no-magnetic compound?</span></div><div dir="ltr" id="yiv9419104618yui_3_16_0_ym19_1_1484395381946_10512"><span id="yiv9419104618yui_3_16_0_ym19_1_1484395381946_10511">i tried 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="yiv9419104618yui_3_16_0_ym19_1_1484395381946_10735"><span id="yiv9419104618yui_3_16_0_ym19_1_1484395381946_10511">* run_lapw + save_lapw<br clear="none"></span></div><div dir="ltr" id="yiv9419104618yui_3_16_0_ym19_1_1484395381946_10822"><span id="yiv9419104618yui_3_16_0_ym19_1_1484395381946_10511">*initso_lapw + run_lapw -so</span></div><div dir="ltr" id="yiv9419104618yui_3_16_0_ym19_1_1484395381946_10914"><span id="yiv9419104618yui_3_16_0_ym19_1_1484395381946_10511">* x kgen, </span>x lapw1, x lapwso</div><div dir="ltr" id="yiv9419104618yui_3_16_0_ym19_1_1484395381946_19605">* x lapw2 -fermi -so</div><div dir="ltr" id="yiv9419104618yui_3_16_0_ym19_1_1484395381946_28350">* edit case.inop + x optic -so</div><div dir="ltr" id="yiv9419104618yui_3_16_0_ym19_1_1484395381946_28351">* edit case.injoint + x joint</div><div dir="ltr" id="yiv9419104618yui_3_16_0_ym19_1_1484395381946_29962">* edit case.inkram + x kram<br clear="none"></div><div class="yiv9419104618signature" id="yiv9419104618yui_3_16_0_ym19_1_1484395381946_10824"><div id="yiv9419104618yui_3_16_0_1_1453821081256_6989"><i id="yiv9419104618yui_3_16_0_ym19_1_1484395381946_10823">******************************************************<br clear="none"><span style="background-color:rgb(112, 172, 237);"><b>Nacir GUECHI</b></span><br clear="none"></i></div><div id="yiv9419104618yui_3_16_0_1_1453821081256_6985"><i id="yiv9419104618yui_3_16_0_ym19_1_1484395381946_19610">Dr. Physique de la matière solide.</i></div><div id="yiv9419104618yui_3_16_0_1_1453821081256_6981"><i id="yiv9419104618yui_3_16_0_ym19_1_1484395381946_10915">Enseignant-Chercheur à l'université du <a rel="nofollow" shape="rect" id="yiv9419104618yui_3_16_0_ym19_1_1484395381946_19606" target="_blank" href="http://www.univ-medea.dz/fr/">Dr. Yahia FARES de Médéa</a>, Algeria (<cite class="yiv9419104618_Rm">www.<b>univ-media</b>.dz</cite>).</i></div><div id="yiv9419104618yui_3_16_0_1_1453821081256_6975"><i id="yiv9419104618yui_3_16_0_ym19_1_1484395381946_31898">Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)</i></div><div id="yiv9419104618yui_3_16_0_1_1453821081256_7000"><i id="yiv9419104618yui_3_16_0_ym19_1_1484395381946_31899"><a rel="nofollow" shape="rect" id="yiv9419104618yui_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 class="yiv9419104618qtdSeparateBR"><br clear="none"><br clear="none"></div><div class="yiv9419104618yqt5655347110" id="yiv9419104618yqt64862"><div class="yiv9419104618yahoo_quoted" style="display:block;"> <div style="font-family:times new roman, new york, times, serif;font-size:16px;"> <div style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"> <div dir="ltr"><font size="2" face="Arial"> Le Vendredi 13 janvier 2017 21h21, Nacir GUECHI <guechiphy@yahoo.fr> a écrit :<br clear="none"></font></div> <br clear="none"><br clear="none"> <div class="yiv9419104618y_msg_container"><div id="yiv9419104618"><div><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:16px;"><div dir="ltr" id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_61217"><span id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_61031">1-For the 1st case (without SO):</span><span id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_61031"> i did a usual mbj calculations for a no-magnetic compound:<br clear="none"></span></div><div dir="ltr" id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_61420">- for the band structure the last valence band is indexed: 86 (which is logical with the number of valence electrons=172).</div><div dir="ltr" id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_63421">- for epsillon2 the max is around 4.5</div><div dir="ltr" id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_67046">2-For the 2nd case (with SO): i did mbj without so, after that save_lapw then: initso_lapw, run_lapw -so to take so effect:</div><div dir="ltr" id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_67461">- for the band structure the last valence band is indexed: 172. <br clear="none"></div><div dir="ltr" id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_67609">- the max of epsillon2 is around 9.<br clear="none"></div><div dir="ltr" id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_67309"><br clear="none"></div><div dir="ltr" id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_67044"><br clear="none"><span id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_61031"></span></div><div id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_61105"><span id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_61031"></span></div><div id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_61027"> </div><div class="yiv9419104618signature" id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_61021"><div id="yiv9419104618yui_3_16_0_1_1453821081256_6989"><i id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_61026">******************************************************<br clear="none"><span id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_61025" style="background-color:rgb(112, 172, 237);"><b id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_61024">Nacir GUECHI</b></span><br clear="none"></i></div><div id="yiv9419104618yui_3_16_0_1_1453821081256_6985"><i id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_61023">Dr. Physique de la matière solide.</i></div><div id="yiv9419104618yui_3_16_0_1_1453821081256_6981"><i id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_61022">Enseignant-Chercheur à l'université du <a rel="nofollow" shape="rect" target="_blank" href="http://www.univ-medea.dz/fr/">Dr. Yahia FARES de Médéa</a>, Algeria (<cite class="yiv9419104618_Rm">www.<b>univ-media</b>.dz</cite>).</i></div><div id="yiv9419104618yui_3_16_0_1_1453821081256_6975"><i id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_67608">Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)</i></div><div id="yiv9419104618yui_3_16_0_1_1453821081256_7000"><i id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_61020"><a rel="nofollow" shape="rect" id="yiv9419104618yui_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 class="yiv9419104618qtdSeparateBR"><br clear="none"><br clear="none"></div><div class="yiv9419104618yahoo_quoted" style="display:block;"> <div style="font-family:times new roman, new york, times, serif;font-size:16px;"> <div style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"> <div dir="ltr"><font size="2" face="Arial"> Le Vendredi 13 janvier 2017 20h58, Xavier Rocquefelte <xavier.rocquefelte@univ-rennes1.fr> a écrit :<br clear="none"></font></div> <br clear="none"><br clear="none"> <div class="yiv9419104618y_msg_container"><div class="yiv9419104618yqt0792820681" id="yiv9419104618yqt31336"><div id="yiv9419104618"><div>
<div>Could you give more details ... for instance the sequence of
calculations you did to obtain epsilon2 in both cases. <br clear="none">
</div>
<br clear="none">
<div class="yiv9419104618moz-cite-prefix">Le 13/01/2017 à 20:24, Nacir GUECHI a
écrit :<br clear="none">
</div>
<blockquote type="cite">
<div class="yiv9419104618yqt2341686423" id="yiv9419104618yqt40821"><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:16px;">Thanks for
your response. The calculation was done without SP in the 2
cases.<br clear="none">
<div id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_45968"><span id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_45969"></span></div>
<div id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_46058"> </div>
<div class="yiv9419104618signature" id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_46057">
<div id="yiv9419104618yui_3_16_0_1_1453821081256_6989"><i id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_46056">******************************************************<br clear="none">
<span style="background-color:rgb(112, 172, 237);"><b>Nacir
GUECHI</b></span><br clear="none">
</i></div>
<div id="yiv9419104618yui_3_16_0_1_1453821081256_6985"><i id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_46100">Dr. Physique de
la matière solide.</i></div>
<div id="yiv9419104618yui_3_16_0_1_1453821081256_6981"><i id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_46101">Enseignant-Chercheur
à l'université du <a rel="nofollow" shape="rect" target="_blank" href="http://www.univ-medea.dz/fr/">Dr. Yahia FARES de
Médéa</a>, Algeria (<cite class="yiv9419104618_Rm">www.<b>univ-media</b>.dz</cite>).</i></div>
<div id="yiv9419104618yui_3_16_0_1_1453821081256_6975"><i id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_46102">Laboratoire
d'études des surfaces et interfaces des matériaux solides
(L.E.S.I.M.S), université Sétif1 (Algeria)</i></div>
<div id="yiv9419104618yui_3_16_0_1_1453821081256_7000"><i id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_46133"><a rel="nofollow" shape="rect" id="yiv9419104618yui_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 class="yiv9419104618qtdSeparateBR"><br clear="none">
<br clear="none">
</div>
<div class="yiv9419104618yahoo_quoted" style="display:block;">
<div style="font-family:times new roman, new york, times, serif;font-size:16px;">
<div style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;">
<div dir="ltr"><font size="2" face="Arial"> Le Vendredi 13
janvier 2017 20h04, Xavier Rocquefelte
<a rel="nofollow" shape="rect" class="yiv9419104618moz-txt-link-rfc2396E" ymailto="mailto:xavier.rocquefelte@univ-rennes1.fr" target="_blank" href="mailto:xavier.rocquefelte@univ-rennes1.fr"><xavier.rocquefelte@univ-rennes1.fr></a> a écrit :<br clear="none">
</font></div>
<br clear="none">
<br clear="none">
<div class="yiv9419104618y_msg_container">
<div id="yiv9419104618">
<div>
<div>I imagine that you have done a spin-polarized
calculations. If so, you must sum the spin-up and
spin-down contributions when you are doing the
epsilon2 spectrum without SO. <br clear="none">
</div>
<div>Cheers</div>
<div>Xavier<br clear="none">
</div>
<br clear="none">
<div class="yiv9419104618moz-cite-prefix">Le
13/01/2017 à 19:06, Nacir GUECHI a écrit :<br clear="none">
</div>
<blockquote type="cite">
<div class="yiv9419104618yqt1318527139" id="yiv9419104618yqt83225">
<div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:16px;">
<div id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_25192"><span id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_25263">Dear Professor
Peter Blaha and Wien2k users.<br clear="none">
</span></div>
<div dir="ltr" id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_26962"><span id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_25263">I calculated the
optical properties of a compound without
SO effect then I recalculated it with SO
effect. I found that the intensity of
peaks in the epsillon2 spectrum of the
case with SO is practically double than
that of the case without So. My query: is
this normal ? which case we should take?
<br clear="none">
</span></div>
<div id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_26960"><span id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_25263"></span></div>
<div id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_25261"> </div>
<div class="yiv9419104618signature" id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_25301">
<div id="yiv9419104618yui_3_16_0_1_1453821081256_6989"><i id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_25300">******************************************************<br clear="none">
<span id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_25308" style="background-color:rgb(112, 172, 237);"><b id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_25307">Nacir
GUECHI</b></span><br clear="none">
</i></div>
<div id="yiv9419104618yui_3_16_0_1_1453821081256_6985"><i id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_25306">Dr. Physique de
la matière solide.</i></div>
<div id="yiv9419104618yui_3_16_0_1_1453821081256_6981"><i id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_25302">Enseignant-Chercheur
à l'université du <a rel="nofollow" shape="rect" id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_32231" target="_blank" href="http://www.univ-medea.dz/fr/">Dr.
Yahia FARES de Médéa</a>, Algeria (<cite class="yiv9419104618_Rm">www.<b>univ-media</b>.dz</cite>).</i></div>
<div id="yiv9419104618yui_3_16_0_1_1453821081256_6975"><i id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_32232">Laboratoire
d'études des surfaces et interfaces des
matériaux solides (L.E.S.I.M.S),
université Sétif1 (Algeria)</i></div>
<div id="yiv9419104618yui_3_16_0_1_1453821081256_7000"><i id="yiv9419104618yui_3_16_0_ym19_1_1484315684248_32233"><a rel="nofollow" shape="rect" id="yiv9419104618yui_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>
</div>
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<br clear="none">
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