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Dear Lorenzo.</div>
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Thanks for your response. </div>
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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'.</div>
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Regards,</div>
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Juliana</div>
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<span style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif;"><b>Dr Juliana Morbec</b></span><span style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif;"> </span></div>
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<span style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif;">Lecturer in Physics </span></div>
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<span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">Keele University, UK </span></div>
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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 Bastonero <lbastone@uni-bremen.de><br>
<b>Sent:</b> 06 June 2023 14:28<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] asr in dynmat.x</font>
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<div class="" style="word-wrap:break-word; line-break:after-white-space">Dear Juliana,
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<div 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).</div>
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<div 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.</div>
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<div class="">HTH,</div>
<div class="">Lorenzo</div>
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<div class="">Lorenzo Bastonero</div>
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<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>
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<div 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>> ha scritto:</div>
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Hello.</div>
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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?</div>
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Thank you,</div>
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<div class="" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt">
Juliana Morbec<span class="" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt"> </span></div>
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<span class="" style="font-size:12pt; font-family:Calibri,Helvetica,sans-serif">Lecturer in Physics </span></div>
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<span class="" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt">Keele University, UK </span></div>
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