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Dear Bradly;</div>
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The function to compute partial phonon is developed by Mitsuaki Kawamura. Please see the link:</div>
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<a href="https://lists.quantum-espresso.org/pipermail/users/2018-March/040476.html" id="LPlnk691620">https://lists.quantum-espresso.org/pipermail/users/2018-March/040476.html</a><br>
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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 Baer, Bradly <bradly.b.baer@Vanderbilt.Edu><br>
<b>Sent:</b> Monday, August 3, 2020 5:49 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Phonon Density of States by atomic type</font>
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<div dir="ltr"><font color="BA0C2F">[EXTERNAL SENDER - PROCEED CAUTIOUSLY]</font><br>
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Professor Marzari, I had generally followed the process of pw.x -> ph.x -> q2r.x ->Matdyn.x(dos)/matdyn.x(dispersion) -> plot. I am assuming that is what you mean by interpolating to build the DOS myself? Would you have any recommendations on resources/references
to extend that process into obtaining the contributions from each atomic type?</div>
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To Pietro: I just went back and looked through some output files and I was unable to find the information you were referring to. My .dos file only has two columns. Below is both the input and output from the dos matdyn.x calculation. Perhaps I am doing something
wrong?</div>
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<u>INPUT - GaNMatdyn.in</u></div>
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&input
<div> asr='simple',</div>
<div> flfrc='GaN444.fc', dos=.true.</div>
<div> fldos='phonon.dos', nk1=50, nk2=50, nk3=50</div>
/<br>
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<u>OUTPUT</u></div>
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-1.6359E+02 0.0000E+00
<div> -1.6259E+02 5.7394E-05</div>
<div>.</div>
<div>.</div>
<div>.</div>
<div>.</div>
<div> 6.9341E+02 1.6180E-05</div>
6.9441E+02 0.0000E+00<br>
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-Brad</div>
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--------------------------------------------------------</div>
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Bradly Baer</div>
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<span style="font-family:Calibri,Arial,Helvetica,sans-serif; background-color:rgb(255,255,255); display:inline!important">Graduate Research Assistant, Walker Lab</span><br>
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<span style="font-family:Calibri,Arial,Helvetica,sans-serif; background-color:rgb(255,255,255); display:inline!important">Interdisciplinary Materials Science</span><br>
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Vanderbilt University</div>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Nicola Marzari <nicola.marzari@epfl.ch><br>
<b>Sent:</b> Monday, August 3, 2020 1:03 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>; Baer, Bradly <bradly.b.baer@Vanderbilt.Edu><br>
<b>Subject:</b> Re: [QE-users] Phonon Density of States by atomic type</font>
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<div class="x_PlainText">On 03/08/2020 18:39, Baer, Bradly wrote:<br>
> Hello,<br>
> <br>
> I was consulting the reference materials on materialsproject.org <br>
> <<a href="https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fmaterialsproject.org%2Fmaterials%2Fmp-830%2F&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C7bea9744135d4f07c63808d837d794f5%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637320746344701373&sdata=bv9GSN8yKAoo5CMizuZAgkP0yaGPSRyKxzr0bgKtawI%3D&reserved=0">https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fmaterialsproject.org%2Fmaterials%2Fmp-830%2F&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C7bea9744135d4f07c63808d837d794f5%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637320746344701373&sdata=bv9GSN8yKAoo5CMizuZAgkP0yaGPSRyKxzr0bgKtawI%3D&reserved=0</a>> for
a semiconductor. <br>
> In the section on phonon results, they had the phonon density of states <br>
> plotted with the contributions of each type of atom as well as the total <br>
> DOS. I have calculated the DOS of a system before using QE, but only <br>
> did the total DOS of the system. Does QE have the capability to give <br>
> similar results?<br>
> <br>
> Thanks,<br>
> Brad<br>
<br>
<br>
Dear Brad,<br>
<br>
<br>
for phonons I do not think there is any ready-made tool (but I could be <br>
wrong). For phonon dispersions, we have implemented an online phonon <br>
visulizer, based on the code by Henrique Miranda:<br>
<a href="https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.materialscloud.org%2Fwork%2Ftools%2Finteractivephonon&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C7bea9744135d4f07c63808d837d794f5%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637320746344701373&sdata=1T2HLQ694J5aEvZ%2FLgQP50VfjNfQ6qhsGa5QOZwfIL8%3D&reserved=0">https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.materialscloud.org%2Fwork%2Ftools%2Finteractivephonon&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C7bea9744135d4f07c63808d837d794f5%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637320746344701373&sdata=1T2HLQ694J5aEvZ%2FLgQP50VfjNfQ6qhsGa5QOZwfIL8%3D&reserved=0</a><br>
that allows you to explore graphically/interactively phonon dispersions<br>
<a href="https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.materialscloud.org%2Fdiscover%2F2dstructures%2Fdetails%2FBN&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C7bea9744135d4f07c63808d837d794f5%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637320746344701373&sdata=Bgt18WK%2BonmwRVsgdpE3ciA6RnG6W7F9z8KoDxyEBAM%3D&reserved=0">https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.materialscloud.org%2Fdiscover%2F2dstructures%2Fdetails%2FBN&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C7bea9744135d4f07c63808d837d794f5%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637320746344701373&sdata=Bgt18WK%2BonmwRVsgdpE3ciA6RnG6W7F9z8KoDxyEBAM%3D&reserved=0</a><br>
<br>
For the phonon DOS, if you have done a calculation with QE, you can at <br>
zero cost interpolate/diagonalize the dynamical matrices on fine q <br>
meshes, and build the DOS yourself. But maybe others have some tool <br>
ready to use.<br>
<br>
nicola<br>
<br>
<br>
> <br>
> --------------------------------------------------------<br>
> Bradly Baer<br>
> Graduate Research Assistant, Walker Lab<br>
> Interdisciplinary Materials Science<br>
> Vanderbilt University<br>
> <br>
> <br>
> <br>
> _______________________________________________<br>
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-- <br>
----------------------------------------------------------------------<br>
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br>
Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br>
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