1. In case.inop:<div><br></div><div>in first line, give some kpoints like, 400 or more</div><div><br></div><div>use first line as :</div><div>400 1</div><div><br></div><div>2. in case.injoint:</div><div>in first line, give band index of valence band maximum</div>
<div>as</div><div><br></div><div>1 1504 500 (give the correct No.)</div><div><br></div><div>rgds,</div><div><br><br><div class="gmail_quote">On Fri, Mar 8, 2013 at 10:01 AM, Choudhary,Kamal <span dir="ltr"><<a href="mailto:spicykamal@ufl.edu" target="_blank">spicykamal@ufl.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div style="direction:ltr;font-size:10pt;font-family:Tahoma">Hi
<div><br>
</div>
<div>I am trying to reproduce the optical properties of ytrium alumunium garnet as published in <span style="font-size:10pt;line-height:115%">Xu, Y.N., Chen, Y., et al., Phys. Rev. B 65, 235105 (2002) with WIEN2k. After doing a gamma point calculation for
160 atoms, I got nice density of states, but my optical properties doesn't seem to be good. I used the following input files:</span></div>
<div><span style="font-size:10pt;line-height:115%">1) case.inop</span></div>
<div>
<div style="font-size:10pt;line-height:115%">1 1 number of k-points, first k-point</div>
<div style="font-size:10pt;line-height:115%">-5.0 2.0 energy window for matrix elements</div>
<div style="font-size:10pt;line-height:115%">1 number of cases (see choices)</div>
<div style="font-size:10pt;line-height:115%">1 Re <x><x></div>
<div style="font-size:10pt;line-height:115%">OFF write unsymmetrized matrix elements to file?</div>
<div style="font-size:10pt;line-height:115%"><br>
</div>
<div style="font-size:10pt;line-height:115%">2) case.injoint</div>
<div>
<div>
<div> 1 1504 1504 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX</div>
<div> 0.0000 0.00100 1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd</div>
<div>eV : output units eV / ryd / cm-1</div>
<div> 6 : SWITCH</div>
<div> 2 : NUMBER OF COLUMNS</div>
<div> 0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 -</div>
<div>ONLY)</div>
</div>
<div><br>
</div>
<div style="font-size:10pt;line-height:115%"><br>
</div>
</div>
</div>
<div style="font-size:10pt;line-height:115%">3)case.inkram</div>
<div>
<div>
<div> 0.1 Gamma: broadening of interband spectrum</div>
<div> 0.0 energy shift (scissors operator)</div>
<div> 0 add intraband contributions? yes/no: 1/0</div>
<div> 0.0 plasma frequencies (from joint, opt 6)</div>
<div> 0.20 Gammas for Drude terms</div>
</div>
<div><br>
</div>
<div>But, in the outputjoin files and epsilon files I am getting Re(eps) 1 and Im(eps) zero, which shouldn't be:</div>
<div>==================================================</div>
<div>
<div> Plasma frequencies:</div>
<div><br>
</div>
<div> w_p_xx [eV]</div>
<div><br>
</div>
<div> 0.0000</div>
<div># Energy [eV] Im(eps)xx Re(eps)xx</div>
<div><br>
</div>
<div> 0.013606 0.000000E+00 0.100000E+01</div>
<div> 0.027211 0.000000E+00 0.100000E+01</div>
<div> 0.040817 0.000000E+00 0.100000E+01</div>
<div> 0.054423 0.000000E+00 0.100000E+01</div>
<div> 0.068028 0.000000E+00 0.100000E+01</div>
<div> 0.081634 0.000000E+00 0.100000E+01</div>
<div> 0.095240 0.000000E+00 0.100000E+01</div>
<div> 0.108846 0.000000E+00 0.100000E+01</div>
<div> 0.122451 0.000000E+00 0.100000E+01</div>
<div> 0.136057 0.000000E+00 0.100000E+01</div>
<div> 0.149663 0.000000E+00 0.100000E+01</div>
</div>
<div>============================================</div>
<div><span style="line-height:14px"><br>
</span></div>
<div style="font-family:'Times New Roman',serif;font-size:10pt;line-height:115%">
I tried both swith 4 and 6 in injoint files leading to same result.</div>
<div style="font-family:'Times New Roman',serif;font-size:10pt;line-height:115%">
Could anyone please tell me where am I doing mistake?</div>
</div>
<div style="font-family:'Times New Roman',serif;font-size:10pt;line-height:115%">
<br>
</div>
<div style="font-family:'Times New Roman',serif;font-size:10pt;line-height:115%">
Best Regards</div><span class="HOEnZb"><font color="#888888">
<div style="font-family:'Times New Roman',serif;font-size:10pt;line-height:115%">
Kamal Choudhary</div>
</font></span></div>
</div>
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