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<div class="moz-cite-prefix">P.S. the trick works easily only in the
case that the relativistic pseudo-potential is norm-conserving. <br>
</div>
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</div>
<div class="moz-cite-prefix">On 7/5/21 12:13 PM, Pietro Davide
Delugas wrote:<br>
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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>
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</div>
<div class="moz-cite-prefix">hope this helps <br>
</div>
<div class="moz-cite-prefix">Pietro <br>
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</div>
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<div class="moz-cite-prefix">On 7/4/21 8:37 PM, Elio Physics
wrote:<br>
</div>
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<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);"> Dear Thomas,</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);"> 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>
<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);"> Regards<br>
</div>
<div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)"> <br>
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<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"
moz-do-not-send="true"><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"
moz-do-not-send="true"><users@lists.quantum-espresso.org></a>;
Elio Physics <a class="moz-txt-link-rfc2396E"
href="mailto:Elio-Physics@live.com"
moz-do-not-send="true"><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">
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)"> <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>
<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)"> 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>
<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)"> 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" moz-do-not-send="true">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org" moz-do-not-send="true">users@lists.quantum-espresso.org</a>
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</blockquote>
<p><br>
</p>
<br>
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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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