<div><font face="Verdana" size="2">Dear wien users,<br><br></font></div>
<div><font face="Verdana" size="2">I'm using wien2k to calculate the Kerr angles in a material and I had
a problem with <font><font face="Verdana" size="2">sigmaxx</font></font>. So I tried to reproduce the results which are given in the reference '' Jianqiu Cai et al. journal of
magnetism and magnetic materials 292 (2005) 476-482'' but I <font>couldn't</font>, I found the Imaginary part of <font><font face="Verdana" size="2"><font><font face="Verdana" size="2">sigmaxx always positive </font></font></font></font>Knowing that I was used the Following procedure;<br>
runsp_lapw -so<br>x kgen -so (cp /case.struct /case.ksym)<br>runsp_lapw -so -s lapw1 -e lcore<br>x opticc -so -up/dn<br>x joint -so -up/dn<br>(run x joint with switch 6 for <font>obtained</font> <font><font face="Verdana" size="2">plasma frequencies and I run with switch 4)</font></font><br>
x kram -so -up/dn <br>Co2TiSn.inop--------------------<br>1063 1<span> </span>number
of k-points, first k-point<br>-6.0 2.0<span> </span>Emin, Emax for matrix elements<br><span lang="FR"></span>2<span> </span>number of choices
(columns in *outmat) - 0: MME into case.mme<br>1<span> </span>Re xx<br>7<span> </span>Im xy<br><span lang="DE"></span>OFF<span> </span>ON/OFF<span> </span>writes MME to unit 4<br>Co2TiSn.injoint---------------------<br>
1<span> </span>70 42<span> </span>: LOWER,UPPER and (optional)
UPPER-VAL BANDINDEX<span> </span>0.0000<span> </span>0.00100<span> </span>2.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd<br><span lang="NL"></span>eV<span> </span>:
output units<span> </span>eV / ryd<span> </span>/ cm-1<br><span> </span>4<span> </span>: SWITCH<span><br></span><span> 2</span><span>
</span><span> </span>: NUMBER OF
COLUMNS<br><span> </span>0.1<span>
</span>0.1<span> </span>0.3<span> </span>: BROADENING (FOR DRUDE MODEL -
switch 6,7)<br>Co2TiSn.inkram-------------------<br>0.1<span> </span>Gamma:
broadening of interband spectrum<br><span> </span>0.0<span>
</span>energy shift (scissors operator)<br><span> </span>1<span>
</span>add intraband contributions? yes/no: 1/0<br><span> </span>8.709 8.709<span> </span>plasma frequencies<span> </span>(from joint, opt 6)<br><span> </span>0.06 0.06<span> </span>Gammas for Drude terms <br></font><pre>
<span style="font-size: 12pt; font-family: "Times New Roman";">Can someone tell me where I am wrong?</span></pre><font face="Verdana" size="2"><font><font face="Verdana" size="2">I will appreciate too much the help.<br>
<br></font></font></font></div>
<div><font face="Verdana" size="2">A. Hamidani</font></div>
<div><font face="Verdana" size="2">University of Guelma, Algeria</font></div>