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<div class="moz-cite-prefix">That's weird <br>
</div>
<div class="moz-cite-prefix"> I just checked the 6.5, the printout
of atomic projected dos is there</div>
<div class="moz-cite-prefix">have a look at matdyn.f90 <br>
</div>
<div class="moz-cite-prefix">at line 762 you should have <br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">IF (ionode) WRITE (2,
'(2ES18.10,1000ES12.4)') E, SUM(DOSofE(1:nat)), DOSofE(1:nat)</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 8/4/20 12:12 AM, Baer, Bradly wrote:<br>
</div>
<blockquote type="cite"
cite="mid:DM6PR08MB6154AF4A79A522E17FAB7372CF4D0@DM6PR08MB6154.namprd08.prod.outlook.com">
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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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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);">
<a
href="https://lists.quantum-espresso.org/pipermail/users/2018-March/040476.html"
moz-do-not-send="true">https://lists.quantum-espresso.org/pipermail/users/2018-March/040476.html</a><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);">
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>
<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>
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Bradly Baer</div>
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<span
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<span
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display:inline!important">Interdisciplinary Materials
Science</span><br>
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font-size:12pt; color:rgb(0,0,0)">
Vanderbilt University</div>
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<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b> users
<a class="moz-txt-link-rfc2396E" href="mailto:users-bounces@lists.quantum-espresso.org"><users-bounces@lists.quantum-espresso.org></a> on behalf of
Baer, Bradly <a class="moz-txt-link-rfc2396E" href="mailto:bradly.b.baer@Vanderbilt.Edu"><bradly.b.baer@Vanderbilt.Edu></a><br>
<b>Sent:</b> Monday, August 3, 2020 4:49 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><br>
<b>Subject:</b> Re: [QE-users] Phonon Density of States by
atomic type</font>
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<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="x_Signature">
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style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
--------------------------------------------------------</div>
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style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Bradly Baer</div>
<div
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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>
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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>
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<div id="x_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="x_BodyFragment"><font size="2"><span
style="font-size:11pt">
<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="
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%7C5798f6a329614e0a801508d837f72d90%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C1%7C637320882058666947&sdata=vP7nuIIbYV70Q8LIya0BXvtHckz8ScflXUYaHcKAo0I%3D&reserved=0"
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shash="dk+9TIYauTgm8DAgfUaXhPahjFjIbMxWBc26pX77COOJiCOOBvY1VkyOvBLPACL3HZTC1PUYzgpmAIb6G1Yuyl3JAZikvclBwHg5F3OmeNUM9w/J40YvzuY29xjEfmz/gOpCYv6wc90469zH+B/MnGBA1X3a07mYaga1W0Ug65A="
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that allows you to explore graphically/interactively
phonon dispersions<br>
<a
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<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>
-- <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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<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>
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