<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">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><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="">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="">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="">
<meta charset="UTF-8" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); 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; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); 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; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); 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; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); 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; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); 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; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><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="">http://www.hmi.uni-bremen.de/</a></div></div></div></div></div></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="">rkarkee@lanl.gov</a>> ha scritto:</div><br class="Apple-interchange-newline"><div class=""><meta charset="UTF-8" class=""><div id="divtagdefaultwrapper" dir="ltr" style="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; 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); 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; display: inline-block; width: 1267.125px;" class=""><span 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; float: none; display: inline !important;" class=""></span><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; 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=""><font face="Calibri, sans-serif" style="font-size: 11pt;" class=""><b class="">From:</b><span class="Apple-converted-space"> </span>Lorenzo Bastonero <<a href="mailto:lbastone@uni-bremen.de" class="">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$" class="">https://aiida-qe-demo.readthedocs.io/en/latest/</a>), and then get your local implementation and install aiida (<a href="https://urldefense.com/v3/__https://aiida.net__;!!Bt8fGhp8LhKGRg!DbwBeLMmYIrnyC7VLd4-orYpVCYS7spvVhPfEFwHggBVJv_I2o5dKspdMRW5DKNYoiAGAqSmJ1WuS7ch19tOXhM$" class="">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="">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><span class="">_______________________________________________</span><br class=""><span class="">The Quantum ESPRESSO community stands by the Ukrainian</span><br class=""><span class="">people and expresses its concerns about the devastating</span><br class=""><span class="">effects that the Russian military offensive has on their</span><br class=""><span class="">country and on the free and peaceful scientific, cultural,</span><br class=""><span class="">and economic cooperation amongst peoples</span><br class=""><span class="">_______________________________________________</span><br class=""><span class="">Quantum ESPRESSO is supported by MaX (<a href="https://urldefense.com/v3/__http://www.max-centre.eu__;!!Bt8fGhp8LhKGRg!DbwBeLMmYIrnyC7VLd4-orYpVCYS7spvVhPfEFwHggBVJv_I2o5dKspdMRW5DKNYoiAGAqSmJ1WuS7chO_kspeg$" class="">www.max-centre.eu</a>)</span><br class=""><span class="">users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a></span><br class=""><span class=""><a href="https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!Bt8fGhp8LhKGRg!DbwBeLMmYIrnyC7VLd4-orYpVCYS7spvVhPfEFwHggBVJv_I2o5dKspdMRW5DKNYoiAGAqSmJ1WuS7chrxJ0fqQ$" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></span></div></blockquote></div></div></div></blockquote></div><br class=""></div></body></html>