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Actually, I just found this message in the mailing list archive. I must have missed it due to poor word choice while searching originally. </div>
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<a href="https://lists.quantum-espresso.org/pipermail/users/2018-March/040476.html">https://lists.quantum-espresso.org/pipermail/users/2018-March/040476.html</a><br>
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It appears that this functionality was added in 2018, but I am unsure on how to check if this was something that was ever merged into the main distribution of QE(I am using 6.5) or if it is limited to the development branch or even only available through manual
patching. Is there some way for me to check or should I just attempt to apply the patch and see what happens?</div>
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-Brad</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="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 4:49 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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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>
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<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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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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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%7C5798f6a329614e0a801508d837f72d90%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C1%7C637320882058656965&sdata=5plLSn7viRAfJTyl9dcsJ48je1tLiFZFWKWFbYLBvyA%3D&reserved=0" originalsrc="https://materialsproject.org/materials/mp-830/" shash="n1Wt7IATm07sCW0oVOuJZLFiSygHiKAy+bQ2UrOBVPNy/jMCkhp2Zyt+wPBsbaxmNwqM778NCQRhCcRfPd8W12c5O2sCE6bmVvqsX1z/0t7RMQRHO8x+wPcIw1nks2KJ9kIazGf+0vJKkYvz3YL8EeCrvqZlkhb/C22JHUe2Ws8=">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%7C5798f6a329614e0a801508d837f72d90%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C1%7C637320882058666947&sdata=vP7nuIIbYV70Q8LIya0BXvtHckz8ScflXUYaHcKAo0I%3D&reserved=0" originalsrc="https://www.materialscloud.org/work/tools/interactivephonon" shash="dk+9TIYauTgm8DAgfUaXhPahjFjIbMxWBc26pX77COOJiCOOBvY1VkyOvBLPACL3HZTC1PUYzgpmAIb6G1Yuyl3JAZikvclBwHg5F3OmeNUM9w/J40YvzuY29xjEfmz/gOpCYv6wc90469zH+B/MnGBA1X3a07mYaga1W0Ug65A=">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%7C5798f6a329614e0a801508d837f72d90%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C1%7C637320882058671951&sdata=JMJKRseXjrS0XhHYOAw1Vt2ssaQiy8gafEorMSU%2FOqw%3D&reserved=0" originalsrc="https://www.materialscloud.org/discover/2dstructures/details/BN" shash="ZAtPWwwP+KFEol1kaRIYO2XfiY6Gut615aoZrXnwgUjjXlJyHrz+cBDajueZZwDnxR0BJZKV6CvSNuO1H3cTK91dfcjt2cupvnEHGysIPs83aDV02NwOIrY4gdHpQYnam2C/9rU6s9ZBFH2AHP4kW88MGLPMBzUca198gY19/AM=">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>
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<br>
-- <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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