<html>
<head>
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
</head>
<body>
<div class="moz-cite-prefix">Hi Brad <br>
</div>
<div class="moz-cite-prefix">Maybe you are using an old version. You
will find the atom projected phonon dos in any version released
after February 2018.</div>
<div class="moz-cite-prefix">Pietro <br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 8/3/20 11:49 PM, Baer, Bradly wrote:<br>
</div>
<blockquote type="cite"
cite="mid:DM6PR08MB6154E16C1F279B6888A80C0BCF4D0@DM6PR08MB6154.namprd08.prod.outlook.com">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
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>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
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>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<u>INPUT - GaNMatdyn.in</u></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
&input
<div> asr='simple',</div>
<div> flfrc='GaN444.fc', dos=.true.</div>
<div> fldos='phonon.dos', nk1=50, nk2=50, nk3=50</div>
/<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<u>OUTPUT</u></div>
<div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
-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>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
-Brad</div>
<div id="Signature">
<div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
--------------------------------------------------------</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Bradly Baer</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<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>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span
style="font-family:Calibri,Arial,Helvetica,sans-serif;
background-color:rgb(255,255,255);
display:inline!important">Interdisciplinary Materials
Science</span><br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Vanderbilt University</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
</div>
</div>
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b> Nicola
Marzari <a class="moz-txt-link-rfc2396E" href="mailto:nicola.marzari@epfl.ch"><nicola.marzari@epfl.ch></a><br>
<b>Sent:</b> Monday, August 3, 2020 1:03 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum
<a class="moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org"><users@lists.quantum-espresso.org></a>; Baer, Bradly
<a class="moz-txt-link-rfc2396E" href="mailto:bradly.b.baer@Vanderbilt.Edu"><bradly.b.baer@Vanderbilt.Edu></a><br>
<b>Subject:</b> Re: [QE-users] Phonon Density of States by
atomic type</font>
<div> </div>
</div>
<div class="BodyFragment"><font size="2"><span
style="font-size:11pt">
<div class="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"
moz-do-not-send="true">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"
moz-do-not-send="true">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"
moz-do-not-send="true">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>
> Quantum ESPRESSO is supported by MaX (<a
href="https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C7bea9744135d4f07c63808d837d794f5%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637320746344701373&sdata=Jt03%2Bj5ro6IG5HmpkwSHFewqTqwjbvevDrJ12BFWXQk%3D&reserved=0"
moz-do-not-send="true">https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C7bea9744135d4f07c63808d837d794f5%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637320746344701373&sdata=Jt03%2Bj5ro6IG5HmpkwSHFewqTqwjbvevDrJ12BFWXQk%3D&reserved=0</a>)<br>
> users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br>
> <a
href="https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C7bea9744135d4f07c63808d837d794f5%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637320746344701373&sdata=trXbPWimeCUbXATkySwKXlyumFon6BRMt2ZbuzaretU%3D&reserved=0"
moz-do-not-send="true">
https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C7bea9744135d4f07c63808d837d794f5%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637320746344701373&sdata=trXbPWimeCUbXATkySwKXlyumFon6BRMt2ZbuzaretU%3D&reserved=0</a><br>
> <br>
<br>
<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>
<a
href="https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Ftheossrv1.epfl.ch%2FMain%2FContact&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C7bea9744135d4f07c63808d837d794f5%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637320746344711366&sdata=69b6UN%2Bwxc8IsOtHrgcqaQNdClTXzhGhly1KVsplAHU%3D&reserved=0"
moz-do-not-send="true">https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Ftheossrv1.epfl.ch%2FMain%2FContact&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C7bea9744135d4f07c63808d837d794f5%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637320746344711366&sdata=69b6UN%2Bwxc8IsOtHrgcqaQNdClTXzhGhly1KVsplAHU%3D&reserved=0</a>
<a
href="https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fnccr-marvel.ch%2Fen%2Fproject&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C7bea9744135d4f07c63808d837d794f5%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637320746344711366&sdata=9OHzfiEysajwA5%2F7XWa6rBCi9vaVOFqPVVBLjF%2B5H5c%3D&reserved=0"
moz-do-not-send="true">
https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fnccr-marvel.ch%2Fen%2Fproject&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C7bea9744135d4f07c63808d837d794f5%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637320746344711366&sdata=9OHzfiEysajwA5%2F7XWa6rBCi9vaVOFqPVVBLjF%2B5H5c%3D&reserved=0</a><br>
</div>
</span></font></div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<p><br>
</p>
</body>
</html>