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Hi Prof. Blaha,</div>
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<br>
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When I run <span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400;">x
lapwdm -up -so with <span style="color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400;">r-index =1 and (l,s)index = 2 in case.indmc </span></span><span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; background-color: rgba(0, 0, 0, 0);">file,</span><span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; background-color: rgba(0, 0, 0, 0);">
</span><span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; background-color: rgba(0, 0, 0, 0);">it
calculates only the </span><span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; background-color: rgba(0, 0, 0, 0);">projection
of spin component along the </span><span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; background-color: rgba(0, 0, 0, 0);">quantization
direction in case.scfdmup file</span><span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; background-color: rgba(0, 0, 0, 0);">.
I guess I have to use </span><span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; background-color: rgba(0, 0, 0, 0); font-size: 15px;">WIENncm
if I want all three components of the spin as mentioned by Gavin. </span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);">
<span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400;"><span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400;"><br>
</span></span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);">
<span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; background-color: rgba(0, 0, 0, 0);">My
probl</span><span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; background-color: rgba(0, 0, 0, 0);">em
</span><span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; background-color: rgba(0, 0, 0, 0);">is
</span><span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; background-color: rgba(0, 0, 0, 0);">to
calculate the </span><span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; background-color: rgba(0, 0, 0, 0);">effect
</span><span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; background-color: rgba(0, 0, 0, 0);">of
in-plane potential gradient of a surface (caused by, say,</span><span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; background-color: rgba(0, 0, 0, 0);">
impurity) on the surface spin polarization. According to Rashba effect surface spins are locked to
</span><span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; background-color: rgba(0, 0, 0, 0);">the
momentum and are in-plane to the surface. But if there is a in-plane potential gradient, it creates a non-zero component of spin polarization perpendicular to the surface (PRL 102, 096805 (2009)) and this is the component I am trying to calculate. It doesn't
require any magnetic impurity so I am not sure if <span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400;">WIENncm
is going to solve this problem.</span> </span><br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);">
<span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400;"><span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400;"><br>
</span></span></div>
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<span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400;"><span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400;"><br>
</span></span></div>
<div style="background-color: rgba(0, 0, 0, 0);"><font color="#212121"><span style="font-size: 15px;">Thanks,</span></font></div>
<div style="background-color: rgba(0, 0, 0, 0);"><font color="#212121"><span style="font-size: 15px;">Fhokrul</span></font></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);">
<span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400;"><span style="color: rgb(33, 33, 33); font-family: "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400;"><br>
</span></span></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>
<br>
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>
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