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<p>Dear colleagues</p>
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<p>With reference to my earlier post, which was concerned with the optical properties of gold with spin-orbit coupling, I have a query that I hope to find an answer for it.</p>
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<p>To calculate the dielectric properties of Gold (Au) I used spin polarized calculation and everything went fine. However, the non-spin polarized calculation did not give the same results as that of the spin polarized one. The later gives the expected values
for the plasma frequency ~ 8.7 eV.</p>
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<p>My query what is wrong with the non-spin polarized Spin-orbit calculations when following the steps:</p>
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<p>1. Generate the struct file with lattice constant 4.1011A (optimized) and space group No. 225 .</p>
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<p>2- Set the Kmax to 9 and Gmax to 16.</p>
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<p>3- Make dense k-mesh (31x31x31).</p>
<p>4- Initialize the spin orbit calculation and set Emax to 4.5 ry.</p>
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<p>5- The inso is :<br>
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<div>WFFIL<br>
4 0 0 llmax,ipr,kpot<br>
-10 1.5 Emin, Emax<br>
0 0 1 h,k,l (direction of magnetization)<br>
0 number of atoms with RLO<br>
0 0 number of atoms without SO, atomnumbers</div>
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<p>Then the scf converged successfully.</p>
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<p>6- When executing the OPTIC the following steps are followed</p>
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<div>99999 1 number of k-points, first k-point <br>
-5.0 3.0 9999 Emin, Emax for matrix elements, NBvalMAX<br>
1 number of choices (columns in *outmat): 2: hex or tetrag. case<br>
3 Re zz<br>
OFF ON/OFF writes MME to unit 4</div>
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<p>and</p>
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<div> 1 9999 9999 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX<br>
0.0000 0.00100 4.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd <br>
eV : output units eV / ryd / cm-1<br>
6 : SWITCH <br>
1 : NUMBER OF COLUMNS<br>
0.02 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 - <br>
ONLY)</div>
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<p>then the switch set to 4.</p>
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<p>The results of the plasma frequency is 12.25 ev.</p>
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<p>Look forward to hearing from you...</p>
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<p>Yassin<br>
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