<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 Juliana,<div class=""><br class=""></div><div class="">Indeed the ASR in the old QE version did not include the correct rotational invariants for 2D systems, i.e. you should have 4 acoustic modes at Gamma that are zero.</div><div class=""><br class=""></div><div class="">Although, having a closer look to your inputs, I would suggest you to pay attention to:</div><div class="">1. Why have you commented out ‘assume_isolated’? That is usually important to get rid of the long-range planar interaction between images.</div><div class="">2. The threshold for phonons seem a bit too low. Did you do some tests? In my experience that threshold should be much lower, e.g. 1e-16/18.</div><div class=""><br class=""></div><div class="">HTH,</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 8 giu 2023, alle ore 11:08, Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it" class="">paolo.giannozzi@uniud.it</a>> ha scritto:</div><br class="Apple-interchange-newline"><div class=""><meta charset="UTF-8" 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="">I have heard that in 2D systems some acoustic sum rules may yield funny results for acoustic modes close to q=0. The latest 7.2 version of the code should contain an improved ASR. See<span class="Apple-converted-space"> </span></span><a href="https://gitlab.com/QEF/q-e/-/merge_requests/1978" style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">https://gitlab.com/QEF/q-e/-/merge_requests/1978</a><br 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=""><br 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=""><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="">Paolo</span><br 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=""><br 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=""><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="">On 6/8/23 00:12, Juliana Maria Abreu Da Silva Morbec wrote:</span><br 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=""><blockquote type="cite" style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span class="Apple-tab-span" style="white-space: pre;"> </span><br class="">You don't often get email from<span class="Apple-converted-space"> </span><a href="mailto:j.morbec@keele.ac.uk" class="">j.morbec@keele.ac.uk</a>. Learn why this is important <<a href="https://aka.ms/LearnAboutSenderIdentification" class="">https://aka.ms/LearnAboutSenderIdentification</a>><br class=""><span class="Apple-tab-span" style="white-space: pre;"> </span><br class="">Dear Lorenzo.<br class="">Thanks for your response.<br class="">I am attaching here the input files for scf and phonon calculations of bulk MoS2, as well as output files of dynmat.x using asr='simple' and asr='crystal'. I also noticed that asr='no' give similar results to asr='crystal'.<br class="">Regards,<br class="">Juliana<br class="">-----<br class="">*Dr Juliana Morbec*<br class="">Lecturer in Physics<br class="">Keele University, UK<br class="">------------------------------------------------------------------------<br class="">*From:* users <<a href="mailto:users-bounces@lists.quantum-espresso.org" class="">users-bounces@lists.quantum-espresso.org</a>> on behalf of Lorenzo Bastonero <<a href="mailto:lbastone@uni-bremen.de" class="">lbastone@uni-bremen.de</a>><br class="">*Sent:* 06 June 2023 14:28<br class="">*To:* Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a>><br class="">*Subject:* Re: [QE-users] asr in dynmat.x<br class="">Dear Juliana,<br class="">In principle at Gamma the acoustic sum rules should only affect the 3 acoustic modes, setting them to 0, and leave the other modes close to their values ( ~< 1/0.1 cm-1).<br class="">If you are experiencing huge change in the wavenumber, it may probably be a sign of under converged calculations. Hard to say though w/o inputs/outputs.<br class="">HTH,<br class="">Lorenzo<br class="">********************************<br class="">Lorenzo Bastonero<br class="">PhD Student<br class="">U Bremen Excellence Chair,<br class="">Bremen Center for Computational Materials Science,<br class="">and MAPEX Center for Materials and Processes<br class="">University of Bremen<br class="">Faculty of Production Engineering<br class="">TAB-Building, Room 3.32<br class="">Am Fallturm 1<br class="">28359 Bremen, DE<br class=""><a href="http://www.hmi.uni-bremen.de/" class="">http://www.hmi.uni-bremen.de/</a><span class="Apple-converted-space"> </span><<a href="https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.hmi.uni-bremen.de%2F&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C5e34b0384c774338a46708db67a47dc1%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638217728437942031%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=MZqrRwY0Bzamr%2Fsf%2BViS9AHXAao%2FIhu%2BlACgy46NgV8%3D&reserved=0" class="">https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.hmi.uni-bremen.de%2F&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C5e34b0384c774338a46708db67a47dc1%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638217728437942031%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=MZqrRwY0Bzamr%2Fsf%2BViS9AHXAao%2FIhu%2BlACgy46NgV8%3D&reserved=0</a>><br class=""><blockquote type="cite" class="">Il giorno 6 giu 2023, alle ore 15:14, Juliana Maria Abreu Da Silva Morbec <<a href="mailto:j.morbec@keele.ac.uk" class="">j.morbec@keele.ac.uk</a><span class="Apple-converted-space"> </span><<a href="mailto:j.morbec@keele.ac.uk" class="">mailto:j.morbec@keele.ac.uk</a>>> ha scritto:<br class=""><br class="">Hello.<br class=""><br class="">I have a question regarding the 'asr' feature in dynmat.x. I am computing Raman spectra of MoS2 bulk and I noticed that asr='simple' and asr='crystal' give different frequencies but similar amplitude for Raman. And asr='crystal' seems to be in better agreement with experiments. How to decide which one to use?<br class=""><br class="">Thank you,<br class=""><br class="">Juliana Morbec<br class="">Lecturer in Physics<br class="">Keele University, UK<br class="">----------<br class="">Please consider the environment before printing this email.This email and its contents may be legally privileged and /or confidential.If it has come to you in error you should not copy or show it to anyone; nor should you take any action based on it, other than to reply to the sender to notify them of the error immediately and to then delete the email from your inbox and deleted items. Keele University staff and students are required to abide by the University's IT Policies when sending and receiving email. 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Keele University staff and students are required to abide by the University's IT Policies when sending and receiving email. Keele University email is hosted by a cloud provider and may be stored outside of the UK.<br class="">_______________________________________________<br class="">The Quantum ESPRESSO community stands by the Ukrainian<br class="">people and expresses its concerns about the devastating<br class="">effects that the Russian military offensive has on their<br class="">country and on the free and peaceful scientific, cultural,<br class="">and economic cooperation amongst peoples<br class="">_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" class="">www.max-centre.eu</a>)<br class="">users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br class=""></blockquote><br 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=""><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 class="Apple-converted-space"> </span></span><br 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=""><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="">Paolo Giannozzi, Dip. 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float: none; display: inline !important;" class="">people and expresses its concerns about the devastating</span><br 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=""><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="">effects that the Russian military offensive has on their</span><br 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=""><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="">country and on the free and peaceful scientific, cultural,</span><br 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=""><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="">and economic cooperation amongst peoples</span><br 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=""><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><br 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=""><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="">Quantum ESPRESSO is supported by MaX (</span><a href="http://www.max-centre.eu/" style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; 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