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<p>Hi Lorenzo,</p>
<p><br>
</p>
<p>I saw your tutorial and input files. So it produces Raman tensor for each displaced atom so if there are 10 atoms then I have to generate for all.
<br>
</p>
<p><br>
</p>
<p>Quick question, for each atom I see there are three different tensor. How can we generate the other two? The magnitude looks same but seems rotated by some matrix. And how does one converts au^-1 in cartesian axis to A^2? For example in below,
<span>2.524312370 has been converted into <span>0.166309336301E+02</span> but I could not understand the conversion.
<br>
</span></p>
<p><span><br>
</span></p>
<p><br>
</p>
<p><br>
</p>
<p></p>
<div> Raman tensor (au^-1) in cartesian axis <br>
<br>
atom 1<br>
( 0.000000000 0.000000000 0.000000000 )<br>
( 0.000000000 0.000000000 2.524312370 )<br>
( 0.000000000 2.524312370 0.000000000 )<br>
<br>
( 0.000000000 0.000000000 2.524312370 )<br>
( -0.000000000 -0.000000000 -0.000000000 )<br>
( 2.524312370 0.000000000 -0.000000000 )<br>
<br>
( 0.000000000 2.524312370 0.000000000 )<br>
( 2.524312370 0.000000000 -0.000000000 )<br>
( 0.000000000 -0.000000000 0.000000000 )<br>
<br>
atom 2<br>
( 0.000000000 -0.000000000 -0.000000000 )<br>
( -0.000000000 -0.000000000 -2.493208807 )<br>
( -0.000000000 -2.493208807 -0.000000000 )<br>
<br>
( -0.000000000 -0.000000000 -2.493208807 )<br>
( -0.000000000 -0.000000000 0.000000000 )<br>
( -2.493208807 0.000000000 -0.000000000 )<br>
<br>
( 0.000000000 -2.493208807 -0.000000000 )<br>
( -2.493208807 0.000000000 0.000000000 )<br>
( -0.000000000 -0.000000000 -0.000000000 )<br>
<br>
<br>
Raman tensor (A^2)<br>
<br>
atom # 1 pol. 1<br>
0.603445027917E-14 0.566872601983E-14 0.896024435392E-14<br>
0.347438046377E-14 0.603445027917E-14 0.166309336301E+02<br>
0.182862129672E-15 0.166309336301E+02 0.603445027917E-14<br>
atom # 1 pol. 2<br>
0.128003490770E-14 0.182862129672E-15 0.166309336301E+02<br>
-0.548586389016E-15 -0.182862129672E-15 -0.274293194508E-14<br>
0.166309336301E+02 0.603445027917E-14 -0.148118325034E-13<br>
atom # 1 pol. 3<br>
0.603445027917E-14 0.166309336301E+02 0.603445027917E-14<br>
0.166309336301E+02 0.603445027917E-14 -0.182862129672E-15<br>
0.310865620442E-14 -0.603445027917E-14 0.896024435392E-14</div>
<br>
<p></p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <lorenzo.paulatto@cnrs.fr><br>
<b>Sent:</b> Thursday, May 11, 2023 12:55:32 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented</font>
<div> </div>
</div>
<div>
<p><br>
</p>
<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">
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://urldefense.com/v3/__https://drive.google.com/drive/folders/0Bzgwv8VZEl9SRDQwckRJVlkyUzA?resourcekey=0-BnSQk84YUeRvCNze9XKCAA&usp=sharing__;!!Bt8fGhp8LhKGRg!Fo8ygVkM_59sAeHnLqjTXbN8q1Um90dSoI25ODoT6335GMMknEiJXbKRYnsLOOdGD7qpaVuG_3fbFIvT5qNBdgStMTw$">https://drive.google.com/drive/folders/0Bzgwv8VZEl9SRDQwckRJVlkyUzA?resourcekey=0-BnSQk84YUeRvCNze9XKCAA&usp=sharing</a><br>
</p>
<p>hth<br>
</p>
<p><br>
</p>
<blockquote type="cite" cite="mid:8B9FEB00-0142-4828-A028-13663A3EA6EA@uni-bremen.de">
<div class=""><br class="">
</div>
<div class="">If you are willing to do so, you can find the first steps in example 10 of PW (<a href="https://urldefense.com/v3/__https://gitlab.com/QEF/q-e/-/tree/develop/PW/examples/example10__;!!Bt8fGhp8LhKGRg!Fo8ygVkM_59sAeHnLqjTXbN8q1Um90dSoI25ODoT6335GMMknEiJXbKRYnsLOOdGD7qpaVuG_3fbFIvT5qNB0ChW5kw$" 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://urldefense.com/v3/__https://gitlab.com/QEF/q-e/-/tree/develop/PHonon/FD__;!!Bt8fGhp8LhKGRg!Fo8ygVkM_59sAeHnLqjTXbN8q1Um90dSoI25ODoT6335GMMknEiJXbKRYnsLOOdGD7qpaVuG_3fbFIvT5qNBkY4hHQU$" class="moz-txt-link-freetext" moz-do-not-send="true">https://gitlab.com/QEF/q-e/-/tree/develop/PHonon/FD</a>).</div>
<div class=""><br class="">
</div>
<div class="">All the best,</div>
<div class="">Lorenzo</div>
<div class=""><br class="">
<div class="">
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<div>
<div class="">********************************</div>
<div class="">Lorenzo Bastonero</div>
<div class=""><br class="">
</div>
<div class="">PhD Student</div>
<div class="">U Bremen Excellence Chair,<br class="">
Bremen Center for Computational Materials Science,<br class="">
and MAPEX Center for Materials and Processes</div>
<div class=""><br class="">
</div>
<div class="">University of Bremen</div>
<div class="">Faculty of Production Engineering</div>
<div class="">TAB-Building, Room 3.32</div>
<div class="">Am Fallturm 1</div>
<div class="">28359 Bremen, DE</div>
<br class="Apple-interchange-newline">
<a href="https://urldefense.com/v3/__http://www.hmi.uni-bremen.de/__;!!Bt8fGhp8LhKGRg!Fo8ygVkM_59sAeHnLqjTXbN8q1Um90dSoI25ODoT6335GMMknEiJXbKRYnsLOOdGD7qpaVuG_3fbFIvT5qNBUZzapFE$" class="moz-txt-link-freetext" moz-do-not-send="true">http://www.hmi.uni-bremen.de/</a></div>
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<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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<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>
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<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;
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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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<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="https://urldefense.com/v3/__http://www.max-centre.eu__;!!Bt8fGhp8LhKGRg!Fo8ygVkM_59sAeHnLqjTXbN8q1Um90dSoI25ODoT6335GMMknEiJXbKRYnsLOOdGD7qpaVuG_3fbFIvT5qNBe1qwm-k$">www.max-centre.eu</a>)
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</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>
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