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Thanks, Prof Blaha. I have prepared a calculation with </div>
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r-index =1 and (l,s)index = 2. I suppose in the output file it will writeout all three components of the spin.</div>
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Regards,</div>
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Fhokrul</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><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> Wednesday, February 28, 2018 4:26 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] Component of spin polarization</font>
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<div class="PlainText">run:<br>
<br>
x lapwdm -up -so and check the case.scfdmup file.<br>
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On 02/28/2018 11:50 AM, Md. Fhokrul Islam wrote:<br>
> Hi Prof Blaha and Wien2k users,<br>
> <br>
> I am interested in calculating expectation values of different <br>
> components of spin operator for a given quantization direction for a <br>
> surface calculation. More specifically, if I set quantization along some <br>
> in-plane direction, say along x-axis (in case.inso file), how can I <br>
> obtain the expectation value of out-of-plane component <Sz> from Wien2k <br>
> calculations? Is it saved in some output file?<br>
> <br>
> <br>
> Thanks,<br>
> Fhokrul<br>
> <br>
> <br>
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> <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>
WWW: <a href="http://www.imc.tuwien.ac.at/TC_Blaha">http://www.imc.tuwien.ac.at/TC_Blaha</a><br>
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