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<p>It appears I did a mistake while initializing the run, sorry for not confirming the error before sending my post.
<br>
</p>
<p><br>
</p>
<p>I tried it again and it went went.</p>
<p><br>
</p>
<p>Thank you very much for your care Tran.<br>
</p>
<p><br>
</p>
<p>O A Yassin<br>
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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 face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of tran@theochem.tuwien.ac.at <tran@theochem.tuwien.ac.at><br>
<b>Sent:</b> Thursday, May 4, 2017 4:32:49 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Non-spin polarized and spin polarized SOC for Gold</font>
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<div class="PlainText">What is the error message when mBJ+soc crashes?<br>
<br>
On Thursday 2017-05-04 15:30, Osama Yassin wrote:<br>
<br>
>Date: Thu, 4 May 2017 15:30:01<br>
>From: Osama Yassin <oayassin63@outlook.com><br>
>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
>Subject: Re: [Wien] Non-spin polarized and spin polarized SOC for Gold<br>
><br>
><br>
>Thank you for your care.<br>
><br>
><br>
>I shall remain waiting the corrections.<br>
><br>
><br>
>Another query:<br>
><br>
><br>
>I saw some posts in which colleagues say they could do mBJ+soc calculations e.g.<br>
><br>
><a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12500.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12500.html</a><br>
><br>
><br>
>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<br>
>behavoiur between ver 14.2 and ver 16.1.<br>
><br>
><br>
>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<br>
>to test mBJ+soc.<br>
><br>
><br>
>May you please have a look on this issue too.<br>
><br>
><br>
>Osama<br>
><br>
>Sent from Outlook<br>
><br>
><br>
>________________________________________________________________________________________________________________________________________<br>
>From: Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
>Sent: Thursday, May 4, 2017 4:10 PM<br>
>To: A Mailing list for WIEN2k users<br>
>Subject: Re: [Wien] Non-spin ploarized and spin polarized SOC for Gold <br>
>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>
>>> _______________________________________________<br>
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>>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>> Wien -- A Mailing list for WIEN2k users<br>
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>> A Mailing list for WIEN2k users. Please post questions, suggestions or<br>
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>><br>
>><br>
>>> SEARCH the MAILING-LIST at:<br>
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http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
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>> graphical interface of wien2k shamik chakrabarti. Re: [Wien] How to know<br>
>> the user id & password for ...<br>
>><br>
>><br>
>>><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">http://www.wien2k.at</a><br>
>> WWW:<br>
>> <a href="http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------">
http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------</a><br>
>><br>
>> IMC : Prof. Dr. P. Blaha: Computational Materials Science - Home of<br>
>> WIEN2k<br>
>> <<a href="http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------">http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------</a>><br>
>> <a href="http://www.imc.tuwien.ac.at">www.imc.tuwien.ac.at</a><br>
>> Homepage of Institute of Materials Chemistry<br>
>><br>
>><br>
>><br>
>> _______________________________________________<br>
>> Wien mailing list<br>
>> Wien@zeus.theochem.tuwien.ac.at<br>
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>> Wien -- A Mailing list for WIEN2k users<br>
>> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
>> zeus.theochem.tuwien.ac.at<br>
>> A Mailing list for WIEN2k users. Please post questions, suggestions or<br>
>> comments about WIEN2k ONLY in this list. Please follow the following<br>
>> "Nettiquette" (depending ...<br>
>><br>
>><br>
>> SEARCH the MAILING-LIST at:<br>
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>> <a href="http://www.mail-archive.com">www.mail-archive.com</a><br>
>> Messages by Thread [Wien] How to know the user id & password for<br>
>> graphical interface of wien2k shamik chakrabarti. Re: [Wien] How to know<br>
>> the user id & password for ...<br>
>><br>
>><br>
>><br>
>><br>
>> _______________________________________________<br>
>> Wien mailing list<br>
>> Wien@zeus.theochem.tuwien.ac.at<br>
>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
>><br>
><br>
>--<br>
><br>
> P.Blaha<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">http://www.wien2k.at</a><br>
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>--------------------------------------------------------------------------<br>
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