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<p>Dear Luiz,</p>
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<p>the correct tool you search is bands.x - if you look at the description of it, you will find the key word</p>
<div>lsigma(i), i=1,3<br>
which does the job. Usually, bands.x is used for paths along high symmetry lines in the BZ but you<br>
can also provide a full MP grid if you want to plot the spin texture in the whole BZ. I actually did this<br>
for a manuscript which is in the still-to-be-finalized stage since ages...</div>
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<div>Kind regards</div>
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<div>Thomas</div>
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<pre class="moz-signature" cols="72"><font size="3">--<br>Dr. rer. nat. Thomas Brumme<br>Theoretical chemistry<br>TU Dresden - KOE / 103<br><span>Bergstr. 66c</span><br>01069 Dresden<br><br>Tel: +49 (0)351 463 40844<br><br><font color="000000">email: thomas.brumme@tu-dresden.de</font></font><br></pre>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>Von:</b> users <users-bounces@lists.quantum-espresso.org> im Auftrag von Luiz Gustavo Davanse da Silveira via users <users@lists.quantum-espresso.org><br>
<b>Gesendet:</b> Mittwoch, 30. März 2022 18:07<br>
<b>An:</b> Lorenzo Paulatto<br>
<b>Cc:</b> Quantum ESPRESSO users Forum<br>
<b>Betreff:</b> Re: [QE-users] How to compute spin projections?</font>
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<div class="PlainText">Dear Lorenzo Paulatto,<br>
<br>
Thanks for your reply. Indeed it does. However I would like to have spin<br>
projections in reciprocal space to plot spin-textures, for example.<br>
<br>
Best regards,<br>
Luiz G. D. Silveira<br>
Associate Professor - UFPR - Brazil<br>
<br>
Em Qua, Março 30, 2022 3:56 am, Lorenzo Paulatto escreveu:<br>
> I think if you do a non-collinear spin calculation, QE prints the spin<br>
> around each atom on screen., i.e. :<br>
> =========================================================================<br>
> =====<br>
> atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 9.813443<br>
> magnetization : -0.000086 0.000000 0.000000 magnetization/charge:<br>
> -0.000009 0.000000 0.000000<br>
> polar coord.: r, theta, phi [deg] : 0.000086 90.000000 180.000000<br>
><br>
> =========================================================================<br>
> =====<br>
><br>
><br>
> --<br>
> Lorenzo Paulatto - Paris<br>
> On Mar 30 2022, at 4:09 am, Luiz Gustavo Davanse da Silveira via users<br>
> <users@lists.quantum-espresso.org> wrote:<br>
><br>
>> Dear QE users and developers,<br>
>><br>
>><br>
>> For non-linear calculations VASP print out on the PROCAR file three<br>
>> othogonal spin projections at each k point of each band. Is there an way<br>
>> to obtain the same information from calculations done in QE?<br>
>><br>
>> Best regards,<br>
>> Luiz G. D Silveira<br>
>> Associate Professor - UFPR - Brazil<br>
>><br>
>><br>
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The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" id="LPlnk264375" previewremoved="true">www.max-centre.eu</a>)<br>
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