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<div class="moz-cite-prefix">Dear Elie <br>
</div>
<div class="moz-cite-prefix">keeping in mind the caveat of Thomas
you could in fact "cheat" projwfc in projecting your eigenstates
into the non-relatistic atomic states labeled with l and the spin
(up or down along z).</div>
<div class="moz-cite-prefix">You just have to open the xml restart
file ( the one inside the prefix.save directory) look for the
output element and, inside it, the magnetization element, <br>
</div>
<div class="moz-cite-prefix">there change the <spinorbit>
element from true to false. <br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">hope this helps <br>
</div>
<div class="moz-cite-prefix">Pietro <br>
</div>
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</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix"><br>
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<div class="moz-cite-prefix"><br>
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<div class="moz-cite-prefix">On 7/4/21 8:37 PM, Elio Physics wrote:<br>
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<blockquote type="cite"
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Dear Thomas,</div>
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<br>
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<div style="font-family: Calibri, Helvetica, sans-serif;
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Thank you for the generous and detailed answer. Indeed, what
made me confused is that some papers still use the terminology
"dz2' ,for example, even in the presence of the SOC. I will
definitely be looking at the papers you suggested to decide
which option I will adopt for the discussion I need.</div>
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<br>
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<div style="font-family: Calibri, Helvetica, sans-serif;
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Regards<br>
</div>
<div>
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font-size:12pt; color:rgb(0,0,0)">
<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b>
Thomas Brumme <a class="moz-txt-link-rfc2396E" href="mailto:tbrumme@msx.tu-dresden.de"><tbrumme@msx.tu-dresden.de></a><br>
<b>Sent:</b> Sunday, July 4, 2021 10:24 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum
<a class="moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org"><users@lists.quantum-espresso.org></a>; Elio Physics
<a class="moz-txt-link-rfc2396E" href="mailto:Elio-Physics@live.com"><Elio-Physics@live.com></a><br>
<b>Subject:</b> Re: [QE-users] How to extract the px, py,
pz, dz2, ....contributions with SOC from projdos out</font>
<div> </div>
</div>
<div>
<p style="margin-top: 0px; margin-bottom: 0px;"><font
size="+1">Dear Elie,</font></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><font
size="+1"><br>
</font></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><font
size="+1">The short answer is: You can't!</font></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><font
size="+1"><br>
</font></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><font
size="+1">Spin-orbit interaction couples the orbital
angular momentum with the spin momentum and thus neither l
or s are good quantum number anymore. You now have to use
the total angular momentum J. Sure, a lot of people still
use the nomenclature from the non-SOC calculations, such
as speaking in the case of 2D TMDCs of dz˛ states at the K
point, but strictly speaking this is not correct. If you
really want to understand the relation between J and L in
detail, I can recommend the paper by Andrea Dal Corso and
Adriano Mosca Conte, Phys. Rev. B 71, 115106 (2005) (<a
class="x_moz-txt-link-freetext"
href="https://link.aps.org/doi/10.1103/PhysRevB.71.115106"
moz-do-not-send="true">https://link.aps.org/doi/10.1103/PhysRevB.71.115106</a>)
which nicely shows which spherical harmonics are included
in which spin-angle functions for which total angular
momentum j. If I remember this correctly (some time ago
that I did this and I can't find the table anymore) the
states with higher mj (+-3/2 and +- 5/2) have more
in-plane character</font><font size="+1"><font size="+1">
for both j=3/5 and j=5/2</font> (i.e., the contain terms
with spherical harmonics which are usually combined such
that the result is in the xy-plane) while the states with
mj=+-1/2 have more out-of-plane character (z direction).
But I could be wrong here since I don't have the details
anymore.</font></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><font
size="+1"><br>
</font></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><font
size="+1">The only option for you - if you don't want to
check the paper or if this is too much and if nobody else
comments here - is to do a non-SOC calculation and then
hope that SOC is not mixing states too much and you can
still call the result, e.g., dz˛ like. OR you plot the
corresponding wave function in real space and decide by
"looking" at the form of |psi|˛.</font></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><font
size="+1"><br>
</font></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><font
size="+1">Regards</font></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><font
size="+1"><br>
</font></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><font
size="+1">Thomas</font></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><font
size="+1"><br>
</font></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><font
size="+1"><br>
</font></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><font
size="+1">P.S.: another detail concerning, e.g., the
states at K in a WS2 monolayer - is this your system? :)</font></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><font
size="+1">The states are not simple split into spin up and
spin down even if a lot of people use this nomenclature.
For the valence band the two SOC-split bands are to nearly
100% spin up or down but not for the conduction band where
you won't have states which are 100% up or down, even if
there is no in-plane contribution... Some details can also
be found here:
<a class="x_moz-txt-link-freetext"
href="https://link.aps.org/doi/10.1103/PhysRevB.101.235408"
moz-do-not-send="true">
https://link.aps.org/doi/10.1103/PhysRevB.101.235408</a><br>
</font></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><br>
</p>
<div class="x_moz-cite-prefix">On 7/4/21 6:52 AM, Elio Physics
wrote:<br>
</div>
<blockquote type="cite">
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<span style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">Dear all,</span>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
I am studying the contribution of the orbitals to the
bands of a structure, in the presence of spin orbit
coupling. At the beginning of the projwfc.x output file,
I got:</div>
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<br>
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<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
state # 1: atom 1 (S ), wfc 1 (l=0 j=0.5
m_j=-0.5)
<div> state # 2: atom 1 (S ), wfc 1 (l=0 j=0.5
m_j= 0.5)</div>
<div> state # 3: atom 1 (S ), wfc 2 (l=1 j=0.5
m_j=-0.5)</div>
<div> state # 4: atom 1 (S ), wfc 2 (l=1 j=0.5
m_j= 0.5)</div>
<div> state # 5: atom 1 (S ), wfc 3 (l=1 j=1.5
m_j=-1.5)</div>
<div> state # 6: atom 1 (S ), wfc 3 (l=1 j=1.5
m_j=-0.5)</div>
<div> state # 7: atom 1 (S ), wfc 3 (l=1 j=1.5
m_j= 0.5)</div>
<span> state # 8: atom 1 (S ), wfc 3 (l=1
j=1.5 m_j= 1.5)</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span>.</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span>.</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span>.</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span> state # 39: atom 5 (W ), wfc 3 (l=2
j=1.5 m_j=-1.5)
<div> state # 40: atom 5 (W), wfc 3 (l=2 j=1.5
m_j=-0.5)</div>
<div> state # 41: atom 5 (W), wfc 3 (l=2 j=1.5
m_j= 0.5)</div>
<div> state # 42: atom 5 (W), wfc 3 (l=2 j=1.5
m_j= 1.5)</div>
<div> state # 43: atom 5 (W ), wfc 4 (l=2
j=2.5 m_j=-2.5)</div>
<div> state # 44: atom 5 (W ), wfc 4 (l=2
j=2.5 m_j=-1.5)</div>
<div> state # 45: atom 5 (W), wfc 4 (l=2 j=2.5
m_j=-0.5)</div>
<div> state # 46: atom 5 (W), wfc 4 (l=2 j=2.5
m_j= 0.5)</div>
<span> state # 47: atom 5 (W), wfc 4 (l=2
j=2.5 m_j= 1.5)</span></span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span><span></span></span><br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
The l=1 wavefunctions are the p contributions. But How
can we specifically identify which one is px, py and pz?
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Similary, how to identify which ones of the 10 d
orbitals are the dz^2 for example</div>
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font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
regards<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Elie</div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Federal Universiy of Rondonia<br>
</div>
<span style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">Brazil</span><br>
</div>
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<pre class="x_moz-quote-pre">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="x_moz-txt-link-abbreviated" href="http://www.max-centre.eu" moz-do-not-send="true">www.max-centre.eu</a>)
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</blockquote>
<pre class="x_moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Theoretical chemistry
TU Dresden - BAR / II49
Helmholtzstr. 18
01069 Dresden
Tel: +49 (0)351 463 40844
email: <a class="x_moz-txt-link-abbreviated" href="mailto:thomas.brumme@tu-dresden.de" moz-do-not-send="true">thomas.brumme@tu-dresden.de</a></pre>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
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