<div dir="ltr"><div dir="ltr">Dear Malte,</div><div dir="ltr"><br></div><div>unfortunately I don't know how to answer to your question. I don't know this specific implementation very well. <br></div><div>My best guess is that the first 7 entries are for the spin-up component of the wfc and the other 7 for spin-down, with non trivial off diagonal terms (your L+1/2, L-1/2 scheme). Maybe you can reconstruct what has been done by comparing a spin-collinear calculation (nspin = 2) with a non collinear one with all the spin along z. They should give the same result (put J = 0 of course).</div><div>Perhaps people who contributed the implementation of the DFT+U with non-collinear spin can tell you more about this.</div><div><br></div><div>Best regards,</div><div><br></div><div>Matteo<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno sab 13 mar 2021 alle ore 09:53 Malte Sachs <<a href="mailto:malte.sachs@chemie.uni-marburg.de">malte.sachs@chemie.uni-marburg.de</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div>Dear Matteo,<br>
<br>
thank you for your reply. I should reformulate my issue. I am not
sure how to interpret the 14x14 occupation matrix that results
from SOC. In scalar relativistic calculations the two 7x7 matrices
refer to the 7 spatial orbitals of spin up and down. How it is
done with SOC? Do the entries now refer to the L+1/2 and L-1/2
levels? In this case, I would interpret the occupation matrix as
having 7 entries with L+1/2 and 7 entries with L-1/2. However, in
case of j-j splitting the f-orbitals split into 6 j_5/2 and 8
j_7/2 states.<br>
This is the point, where I am confused. In one case I have 7 L+1/2
and 7 L-1/2 states and in the other case 6 and 8, so that I do not
know how to set up a starting occupation where all j_5/2 levels
are occupied. Where is my mistake in thinking?<br>
<br>
Best regards,<br>
Malte<br>
</div>
<div><br>
</div>
<div>Am 12.03.21 um 22:07 schrieb Matteo
Cococcioni:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div dir="ltr">
<div>Dear Malte,</div>
<div><br>
</div>
<div>I'm not sure what you mean by "struggling to set initial
conditions".</div>
<div>I'm not even sure that starting_ns_eigenvalue works in
the non_colin case.</div>
<div>However keep in mind that the occupation matrix 14x14 now
(the two spin are treated together).</div>
<div>You need to check the eigenvalues of the occupation
matrix after the first iteration</div>
<div>to see how the eigenstates are ordered and whether (and
how) you need to adjust it</div>
<div>using starting_ns_eigenvalue.</div>
<div><br>
</div>
<div>HTH</div>
<div><br>
</div>
<div>Best,</div>
<div><br>
</div>
<div>Matteo</div>
<div><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">Il giorno ven 12 mar 2021
alle ore 20:05 Malte Sachs <<a href="mailto:malte.sachs@chemie.uni-marburg.de" target="_blank">malte.sachs@chemie.uni-marburg.de</a>>
ha scritto:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear DFT+U experts,<br>
<br>
I want to study metallic Am with DFT+U+SOC. It should be
non-magnetic <br>
with the 5f_j5/2 level fully occupied. However, I am
struggling to set <br>
this as initial configuration using the
starting_ns_eigenvalue option in <br>
QE. Is this possible at all with this option or do I
misunderstand <br>
something?<br>
<br>
Best regards,<br>
<br>
Malte<br>
<br>
-- <br>
Malte Sachs<br>
Anorganische Chemie, Fluorchemie<br>
Philipps-Universität Marburg<br>
Hans-Meerwein-Straße 4<br>
35032 Marburg (Paketpost: 35043 Marburg)<br>
Tel.: +49 (0)6421 28 - 25 68 0<br>
<a href="http://www.uni-marburg.de/fb15/ag-kraus/" rel="noreferrer" target="_blank">http://www.uni-marburg.de/fb15/ag-kraus/</a><br>
<br>
<br>
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<br>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>Matteo Cococcioni<br>
</div>
<div>Department of Physics<br>
</div>
University of Pavia<br>
Via Bassi 6, I-27100 Pavia, Italy<br>
tel +39-0382-987485<br>
<div>e-mail <a href="mailto:lucio.andreani@unipv.it" target="_blank">matteo.cococcioni@unipv.it</a></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<fieldset></fieldset>
<pre>_______________________________________________
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)
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</blockquote>
<p><br>
</p>
<pre cols="72">--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
<a href="http://www.uni-marburg.de/fb15/ag-kraus/" target="_blank">http://www.uni-marburg.de/fb15/ag-kraus/</a></pre>
</div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div>Matteo Cococcioni<br></div><div>Department of Physics<br></div>University of Pavia<br>Via Bassi 6, I-27100 Pavia, Italy<br>tel +39-0382-987485<br><div>e-mail <a href="mailto:lucio.andreani@unipv.it" target="_blank">matteo.cococcioni@unipv.it</a></div></div></div></div></div></div></div></div>