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<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 class="moz-cite-prefix">Le 06/04/2022 à 14:55, Paolo Giannozzi
a écrit :<br>
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<blockquote type="cite" cite="mid:CAPMgbCtjJ0GqqQ-FEbYKUO_+O3x6w=v4LZpFjAFgtcZZmeymJQ@mail.gmail.com">
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<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" 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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<br>
-- <br>
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<div>
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<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>
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</blockquote>
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