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<p>Dear Paolo, <br>
</p>
<p>Thank you for your answer, I would have two more questions
concerning the projections written in the xml file. <br>
</p>
<p>First, even if they are not symmetrized, could I still use the
square of their norm to plot the fatbands ? <br>
</p>
<p>Second, I am interested in doing some rotations between the
projections in order to see the projection on an effective state
(namely the Jeff spin orbit states in the TP approximation). But
when I do so, I find that the results are not what I expect them
to be. I am award that some codes add or remove a phase factor
from the projections, and I was wondering if maybe the projections
from QuantumEspresso were doing the same thing. <br>
</p>
<p><br>
</p>
<p>Best regards,</p>
<p>Léo Gaspard</p>
<div class="moz-cite-prefix">Le 07/04/2022 à 12:29, Paolo Giannozzi
a écrit :<br>
</div>
<blockquote type="cite" cite="mid:CAPMgbCsHFKiOZbs3TaW2pPNv8KfOmUTRFhCz1Y8aU5twwbodWw@mail.gmail.com">
<div dir="ltr">
<div>It seems to me that in the output we print the the square
of the projections, symmetrized, while the xml file contains
the projections, not squared and not symmetrized</div>
<div><br>
</div>
<div>Paolo<br>
</div>
<br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, Apr 6, 2022 at 4:38 PM
Léo Gaspard <<a href="mailto:leo.gaspard@outlook.fr" moz-do-not-send="true" class="moz-txt-link-freetext">leo.gaspard@outlook.fr</a>>
wrote:<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>
<p>Sorry I forgot to add the files, they are attached in
this mail (the pseudo are the SC pseudo from PseudoDojo
with PBE functional). <br>
</p>
<p>I noticed that it happens only for bands that are
degenerate. Could it be that the program does a rotation
to print the proj.dat.projwfc_up file and not for the
atomic_proj.xml ? <br>
</p>
<p><br>
</p>
<p>Thank you, <br>
</p>
<p>Léo Gaspard<br>
</p>
<div>Le 06/04/2022 à 14:55, Paolo Giannozzi a écrit :<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>Please provide an example that can be reproduced of
the discrepancies you observe</div>
<div><br>
</div>
<div>Paolo<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Apr 5, 2022 at
3:07 PM Léo Gaspard <<a href="mailto:leo.gaspard@outlook.fr" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">leo.gaspard@outlook.fr</a>>
wrote:<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
QuantumEspresso users and developers,<br>
<br>
<br>
I am trying to parse the atomic_proj.xml file in order
to get the <br>
projections of the wavefunction on the atomic
orbitals. I then computed <br>
the weight and compared it to the one reported in the
<br>
'proj.dat.projwfc_up' file generated by projwfc.x (QE
version 6.8).<br>
<br>
For some projections it worked very well, but for
other it did not and <br>
the weight was very different.<br>
<br>
As an example, the projection on the 3rd atomic
wavefunction for the 1st <br>
k-point and 12th band is -0.100392648675825
-0.08369317912931304i , <br>
which gives a weight of ~0.0171 whereas in the
'proj.dat.projwfc_up' <br>
file, the weight written is 0.2336877541.<br>
<br>
<br>
Is there any explanation as to why these two values
are not the same in <br>
both files ?<br>
<br>
<br>
Best regards,<br>
<br>
Léo Gaspard,<br>
<br>
PhD Student, LCPQ - Toulouse<br>
<br>
<br>
<br>
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</div>
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<br>
-- <br>
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<div dir="ltr">
<div>
<div dir="ltr">
<div>Paolo Giannozzi, Dip. Scienze Matematiche
Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine,
Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
</blockquote>
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<br>
-- <br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>Paolo Giannozzi, Dip. Scienze Matematiche
Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
</div>
</div>
</div>
</div>
</div>
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