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<p>Thank you for your care.</p>
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<p>I shall remain waiting the corrections.</p>
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<p>Another query:</p>
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<p>I saw some posts in which colleagues say they could do mBJ+soc calculations e.g.</p>
<p><a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12500.html" class="OWAAutoLink" id="LPlnk839614" previewremoved="true">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12500.html</a><br>
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<p>When I tried mBJ+soc Lapw0/lapw1 crash on the 2nd iteration in ver 16.1 but continue on ver 14.2. Can you check this different behavoiur between ver 14.2 and ver 16.1.</p>
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<p>I know mBJ is meant for correcting the band gap of semiconductors (it is a potential and not an exchange functional) , but I was eager to test mBJ+soc.</p>
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<p>May you please have a look on this issue too.</p>
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<p>Osama<br>
</p>
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Sent from <a href="http://aka.ms/weboutlook" id="LPNoLP">Outlook</a></div>
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<div id="x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
<b>Sent:</b> Thursday, May 4, 2017 4:10 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Non-spin ploarized and spin polarized SOC for Gold</font>
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<div class="PlainText">I can confirm the problem.<br>
<br>
It comes from our change of the weight files and there is a factor of <br>
two missing in joint, as joint "does not know" that it comes from a SO <br>
calculation.<br>
<br>
We will fix this and I let you know when it is ready.<br>
<br>
On 05/04/2017 08:14 AM, Osama Yassin wrote:<br>
> Dear Prof Blaha<br>
><br>
> Guten Morgen<br>
><br>
><br>
> Thank you for your reply. Before I answer your questions I have just<br>
> went back to Wien2k 14.2 and run non-spin polarized OPTIC+SOC. It gave<br>
> me what I expect. I followed the same procedure as I did with Wien2k 16.1.<br>
><br>
><br>
> Now I have doubt about how Wien2k 16.1 deals with non-spin polarized<br>
> "optic"+soc calculation. It may be related to how joint behaves or<br>
> something else!!.<br>
><br>
><br>
> May you please test what I said.<br>
><br>
><br>
> Below I answer your questions*:*<br>
><br>
> ------------------------------------------------------------------------<br>
><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>
> I did not do DOS calculations because my intention is to reproduce the<br>
> dielectric function of gold. I will check it.<br>
><br>
> Did you allow for symmetry break in the spin-polarized SO calculation ?.<br>
><br>
> Yes I did.<br>
><br>
> What are the results for spin-polarized and non-spinpolarized<br>
> calculations without SO ??.<br>
><br>
> Both work well and gave me the value of the plasma frequency within the<br>
> expected range for the case without soc.<br>
><br>
> Best regards,,<br>
><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<br>
> 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<br>
> 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>
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> --------------------------------------------------------------------------<br>
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