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<div class="moz-cite-prefix">On 11/05/2023 17:28, Lorenzo Bastonero
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:8B9FEB00-0142-4828-A028-13663A3EA6EA@uni-bremen.de">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
Dear Rijan,
<div class=""><br class="">
</div>
<div class="">To warn you: these steps are involved, and you might
need to code quite a bit and have to know the theory behind.
Refer to the before mentioned paper.</div>
</blockquote>
<p><br>
</p>
<p>There is a half-way solution, which consists in doing numerical
derivatives of the dielectric constants. This works with LDA+U
with "Atomic" type projections, but not LDA+U+V. <br>
</p>
<p>I did a tutorial (very simplified) a few years ago, it shoudl be
here:</p>
<p><a class="moz-txt-link-freetext" href="https://drive.google.com/drive/folders/0Bzgwv8VZEl9SRDQwckRJVlkyUzA?resourcekey=0-BnSQk84YUeRvCNze9XKCAA&usp=sharing">https://drive.google.com/drive/folders/0Bzgwv8VZEl9SRDQwckRJVlkyUzA?resourcekey=0-BnSQk84YUeRvCNze9XKCAA&usp=sharing</a><br>
</p>
<p>hth<br>
</p>
<p><br>
</p>
<blockquote type="cite"
cite="mid:8B9FEB00-0142-4828-A028-13663A3EA6EA@uni-bremen.de">
<div class=""><br class="">
</div>
<div class="">If you are willing to do so, you can find the first
steps in example 10 of PW (<a
href="https://gitlab.com/QEF/q-e/-/tree/develop/PW/examples/example10"
class="moz-txt-link-freetext" moz-do-not-send="true">https://gitlab.com/QEF/q-e/-/tree/develop/PW/examples/example10</a>).</div>
<div class=""><br class="">
</div>
<div class="">Then you might try to have a look in the PHonon/FD
module (<a
href="https://gitlab.com/QEF/q-e/-/tree/develop/PHonon/FD"
class="moz-txt-link-freetext" moz-do-not-send="true">https://gitlab.com/QEF/q-e/-/tree/develop/PHonon/FD</a>).</div>
<div class=""><br class="">
</div>
<div class="">All the best,</div>
<div class="">Lorenzo</div>
<div class=""><br class="">
<div class="">
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<div>
<div class="">********************************</div>
<div class="">Lorenzo Bastonero</div>
<div class=""><br class="">
</div>
<div class="">PhD Student</div>
<div class="">U Bremen Excellence Chair,<br
class="">
Bremen Center for Computational
Materials Science,<br class="">
and MAPEX Center for Materials and Processes</div>
<div class=""><br class="">
</div>
<div class="">University of Bremen</div>
<div class="">Faculty of Production Engineering</div>
<div class="">TAB-Building, Room 3.32</div>
<div class="">Am Fallturm 1</div>
<div class="">28359 Bremen, DE</div>
<br class="Apple-interchange-newline">
<a href="http://www.hmi.uni-bremen.de/"
class="moz-txt-link-freetext"
moz-do-not-send="true">http://www.hmi.uni-bremen.de/</a></div>
</div>
</div>
</div>
</div>
</div>
</div>
<div><br class="">
<blockquote type="cite" class="">
<div class="">Il giorno 11 mag 2023, alle ore 16:13, Karkee,
Rijan <<a href="mailto:rkarkee@lanl.gov"
class="moz-txt-link-freetext" moz-do-not-send="true">rkarkee@lanl.gov</a>>
ha scritto:</div>
<br class="Apple-interchange-newline">
<div class="">
<div id="divtagdefaultwrapper" dir="ltr"
style="font-style: normal; font-variant-caps: normal;
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start; text-indent: 0px; text-transform: none;
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font-size: 12pt; font-family: Calibri, Helvetica,
sans-serif;" class="">
<div style="margin-top: 0px; margin-bottom: 0px;"
class="">Hi Lorenzo,</div>
<div style="margin-top: 0px; margin-bottom: 0px;"
class=""><br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px;"
class="">Thanks for the information. May I know, for
now, what steps are involved so that I can compute
those steps by hand?</div>
<div style="margin-top: 0px; margin-bottom: 0px;"
class="">I want to know which module to run first and
what would be the input file should include and
likewise for the next steps. </div>
<div style="margin-top: 0px; margin-bottom: 0px;"
class=""><br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px;"
class="">Thank you so much.</div>
<div style="margin-top: 0px; margin-bottom: 0px;"
class=""><br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px;"
class="">Best</div>
<div style="margin-top: 0px; margin-bottom: 0px;"
class="">Rijan Karkee</div>
<div style="margin-top: 0px; margin-bottom: 0px;"
class=""><br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px;"
class=""><br class="">
</div>
</div>
<hr tabindex="-1" style="caret-color: rgb(0, 0, 0);
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1267.125px;" class=""><span style="caret-color: rgb(0,
0, 0); font-family: Helvetica; font-size: 18px;
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<div id="divRplyFwdMsg" dir="ltr" style="caret-color:
rgb(0, 0, 0); font-family: Helvetica; font-size: 18px;
font-style: normal; font-variant-caps: normal;
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class=""><font style="font-size: 11pt;" class=""
face="Calibri, sans-serif"><b class="">From:</b><span
class="Apple-converted-space"> </span>Lorenzo
Bastonero <<a href="mailto:lbastone@uni-bremen.de"
class="moz-txt-link-freetext" moz-do-not-send="true">lbastone@uni-bremen.de</a>><br
class="">
<b class="">Sent:</b><span
class="Apple-converted-space"> </span>Thursday, May
11, 2023 2:11:28 AM<br class="">
<b class="">To:</b><span class="Apple-converted-space"> </span>Karkee,
Rijan; Quantum ESPRESSO users Forum<br class="">
<b class="">Subject:</b><span
class="Apple-converted-space"> </span>[EXTERNAL] Re:
[QE-users] The phonon code with Raman and Hubbard U is
not implemented</font>
<div class=""> </div>
</div>
<div style="caret-color: rgb(0, 0, 0); font-family:
Helvetica; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none;" class="">Dear Rijan,
<div class=""><br class="">
</div>
<div class="">Indeed the computation of Raman
intensities is limited to LDA and Norm-conserving
pseudopotentials.</div>
<div class=""><br class="">
</div>
<div class="">There is an alternative way to compute
both phonons (i.e. peak positions) and intensities (of
each mode). </div>
<div class="">You have to use finite differences for the
phonons and finite electric fields for the intensities
(if you want to know the theory, look at Umari and
Pasquarello, Diamonds and Related Materials, 2005).</div>
<div class=""><br class="">
</div>
<div class="">These routines are in QE, nevertheless you
will need to do the steps by hand.</div>
<div class=""><br class="">
</div>
<div class="">Currently, we have an automated workflow
for doing such calculations in AiiDA, which is a
workflow manager that automates complex workflows, for
QE and other quantum codes.</div>
<div class="">The code will be published very soon, and
we plan to send an email here once it is published.</div>
<div class=""><br class="">
</div>
<div class="">So, at the moment, if you are interested,
you can have a look at the demonstration of AiiDA + QE
(<a
href="https://urldefense.com/v3/__https://aiida-qe-demo.readthedocs.io/en/latest/__;!!Bt8fGhp8LhKGRg!DbwBeLMmYIrnyC7VLd4-orYpVCYS7spvVhPfEFwHggBVJv_I2o5dKspdMRW5DKNYoiAGAqSmJ1WuS7chcG1yAe8$"
class="" moz-do-not-send="true">https://aiida-qe-demo.readthedocs.io/en/latest/</a>),
and then get your local implementation and install
aiida (<a
href="https://urldefense.com/v3/__https://aiida.net__;!!Bt8fGhp8LhKGRg!DbwBeLMmYIrnyC7VLd4-orYpVCYS7spvVhPfEFwHggBVJv_I2o5dKspdMRW5DKNYoiAGAqSmJ1WuS7ch19tOXhM$"
class="" moz-do-not-send="true">https://aiida.net</a>)
aiida-quantum espresso, which is the main block for
the future package we will release.</div>
<div class=""><br class="">
</div>
<div class="">HTH,</div>
<div class="">Lorenzo<br class="">
<br class="">
<div dir="ltr" class="">Inviato da iPhone</div>
<div dir="ltr" class=""><br class="">
<blockquote type="cite" class="">Il giorno 11 mag
2023, alle ore 07:55, Karkee, Rijan via users <<a
href="mailto:users@lists.quantum-espresso.org"
class="moz-txt-link-freetext"
moz-do-not-send="true">users@lists.quantum-espresso.org</a>>
ha scritto:<br class="">
<br class="">
</blockquote>
</div>
<blockquote type="cite" class="">
<div dir="ltr" class="">
<div id="divtagdefaultwrapper" dir="ltr"
style="font-size: 12pt; font-family: Calibri,
Helvetica, sans-serif;" class="">
<div style="margin-top: 0px; margin-bottom:
0px;" class="">Hello Developers,</div>
<div style="margin-top: 0px; margin-bottom:
0px;" class=""><br class="">
</div>
<div style="margin-top: 0px; margin-bottom:
0px;" class="">I saw some plots of Raman
spectra in the tutorial on DFT+U. I was
wondering if Raman spectra with DFT+U and/or
DFT+U+V will be implemented anytime soon or if
is there any simpler way to add in the code in
order for it to have Raman with DFT+U? </div>
<div style="margin-top: 0px; margin-bottom:
0px;" class="">As of now, I found that Raman
is not implemented with DFT+U.</div>
<div style="margin-top: 0px; margin-bottom:
0px;" class=""><br class="">
</div>
<div style="margin-top: 0px; margin-bottom:
0px;" class="">Thank you,</div>
<div style="margin-top: 0px; margin-bottom:
0px;" class="">Best</div>
<div style="margin-top: 0px; margin-bottom:
0px;" class="">Rijan Karkee</div>
</div>
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<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
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>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/"
class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
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