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<p>Dear Prof Blaha</p>
<p><span>Guten Morgen</span></p>
<p><br>
</p>
<p>Thank you for your reply. Before I answer your questions I have just went back to Wien2k 14.2 and run non-spin polarized OPTIC+SOC. It gave me what I expect. I followed the same procedure as I did with Wien2k 16.1.
<br>
</p>
<p><br>
</p>
<p>Now I have doubt about how Wien2k 16.1 deals with non-spin polarized "optic"+soc calculation. It may be related to how joint behaves or something else!!.</p>
<p><br>
</p>
<p>May you please test what I said.<br>
</p>
<p><br>
</p>
<p>Below I answer your questions<font face="Calibri, sans-serif"><b>:</b></font><br>
</p>
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<br>
<br>
I'd expect that a spin-polarized Au calculation converges to a zero <br>
moment solution, which should be identical to the non-spinpolarized one.<br>
<br>
Do the spin-polarized+so and non-spinpolarized+so calculations give the <br>
same DOS ??<br>
<br>
My answer:<br>
<br>
<span style="color: rgb(0, 111, 201);">I did not do DOS calculations </span><span style="color: rgb(0, 111, 201);">because my intention is to reproduce the dielectric function of gold. I will check it</span>.<br>
<br>
Did you allow for symmetry break in the spin-polarized SO calculation ?.<br>
<br>
<span style="color: rgb(0, 111, 201);">Yes I did.</span><br>
<br>
What are the results for spin-polarized and non-spinpolarized <br>
calculations without SO ??.<br>
<br>
<span style="color: rgb(0, 111, 201);">Both work well and gave me the value of the plasma frequency within the expected range for the case without soc.<br>
<br>
Best regards,, <br>
</span><br>
Am 03.05.2017 um 19:57 schrieb Osama Yassin:<br>
> Dear colleagues<br>
><br>
><br>
> With reference to my earlier post, which was concerned with the optical<br>
> properties of gold with spin-orbit coupling, I have a query that I hope<br>
> to find an answer for it.<br>
><br>
><br>
> To calculate the dielectric properties of Gold (Au) I used spin<br>
> polarized calculation and everything went fine. However, the non-spin<br>
> polarized calculation did not give the same results as that of the spin<br>
> polarized one. The later gives the expected values for the plasma<br>
> frequency ~ 8.7 eV.<br>
><br>
><br>
> My query what is wrong with the non-spin polarized Spin-orbit<br>
> calculations when following the steps:<br>
><br>
><br>
> 1. Generate the struct file with lattice constant 4.1011A (optimized)<br>
> and space group No. 225 .<br>
><br>
><br>
> 2- Set the Kmax to 9 and Gmax to 16.<br>
><br>
><br>
> 3- Make dense k-mesh (31x31x31).<br>
><br>
> 4- Initialize the spin orbit calculation and set Emax to 4.5 ry.<br>
><br>
><br>
> 5- The inso is :<br>
><br>
> 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<br>
><br>
><br>
> Then the scf converged successfully.<br>
><br>
><br>
> 6- When executing the OPTIC the following steps are followed<br>
><br>
><br>
> 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<br>
><br>
><br>
> and<br>
><br>
><br>
> 1 9999 9999 : LOWER,UPPER and (optional) UPPER-VAL<br>
> 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)<br>
><br>
> then the switch set to 4.<br>
><br>
><br>
> The results of the plasma frequency is 12.25 ev.<br>
><br>
><br>
> Look forward to hearing from you...<br>
><br>
><br>
> Yassin<br>
><br>
><br>
><br>
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><br>
<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: blaha@theochem.tuwien.ac.at WIEN2k: <a href="http://www.wien2k.at" id="LPlnk122314" previewremoved="true">
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