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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Hi
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<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>
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<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>
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<div style="font-size: 10pt; line-height: 115%;">2) case.injoint</div>
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<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>
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<div style="font-size: 10pt; line-height: 115%;">3)case.inkram</div>
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<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>
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<div>But, in the outputjoin files and epsilon files I am getting Re(eps) 1 and Im(eps) zero, which shouldn't be:</div>
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<div> Plasma frequencies:</div>
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<div> w_p_xx [eV]</div>
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<div> 0.0000</div>
<div># Energy [eV] Im(eps)xx Re(eps)xx</div>
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<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>
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I tried both swith 4 and 6 in injoint files leading to same result.</div>
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Could anyone please tell me where am I doing mistake?</div>
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Best Regards</div>
<div style="font-family: 'Times New Roman', serif; font-size: 10pt; line-height: 115%;">
Kamal Choudhary</div>
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