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I am embarrassed to say that I was indeed looking at an archived calculation that was in the wrong spot. It was run on ver 6.2 and thus was missing the new bits. I repeated the calculation in 6.5 and the additional columns showed as you guys indicated. Sorry
about my confusion!</div>
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Two additional questions, if I may continue to impose:</div>
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1) The columns are not labeled. Do they follow the order that the atoms are defined in my scf input file or is there some other ordering method?</div>
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2) Can these partial densities of state be calculated when the phonon run is done with q in band form rather than with a grid of q points(ldisp=true)? My attempt resulted in a crash fairly quickly. I have been trying to move to calculating only specific paths
rather than entire dispersions because moving from single unit cells to supercells has been a real introduction to the scaling issues of phonon calculations.</div>
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Thanks,</div>
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Brad</div>
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Bradly Baer</div>
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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 Pietro Davide Delugas <pdelugas@sissa.it><br>
<b>Sent:</b> Tuesday, August 4, 2020 1:54 AM<br>
<b>To:</b> users@lists.quantum-espresso.org <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 class="x_moz-cite-prefix">That's weird <br>
</div>
<div class="x_moz-cite-prefix">I just checked the 6.5, the printout of atomic projected dos is there</div>
<div class="x_moz-cite-prefix">have a look at matdyn.f90 <br>
</div>
<div class="x_moz-cite-prefix">at line 762 you should have <br>
</div>
<div class="x_moz-cite-prefix"><br>
</div>
<div class="x_moz-cite-prefix">IF (ionode) WRITE (2, '(2ES18.10,1000ES12.4)') E, SUM(DOSofE(1:nat)), DOSofE(1:nat)</div>
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<div class="x_moz-cite-prefix">On 8/4/20 12:12 AM, Baer, Bradly wrote:<br>
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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://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fpipermail%2Fusers%2F2018-March%2F040476.html&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C61b3cf5c6c1243b767d508d838434800%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637321208925373249&sdata=V0lriJQbM%2BBL4%2F7ZNJQIDj58wGhgiWriUj4ItRjjv7Q%3D&reserved=0" originalsrc="https://lists.quantum-espresso.org/pipermail/users/2018-March/040476.html" shash="D5UgNrhPEMdMJwI/Z+BwWyPhcCjUTPOsiDXQZbJYSyVGN9w1d1vmLjbfJFTHFwEHzKJUM+wjRvkxkL5EN2qpaqQFdTc3+ktBdM2IrBVtvSzMZ1+fsmwftcY5g7bbgoi6Noln4SneGCG0OHETkH1aNVhb6Y+56cxih80YDK5jHlU=">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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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> users
<a class="x_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="x_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="x_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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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>
<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>
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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>
</div>
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<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
-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_x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Nicola Marzari
<a class="x_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="x_moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org">
<users@lists.quantum-espresso.org></a>; Baer, Bradly <a class="x_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>
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<div class="x_x_BodyFragment"><font size="2"><span style="font-size:11pt">
<div class="x_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%7C61b3cf5c6c1243b767d508d838434800%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637321208925373249&sdata=6GYLnK4uImXg8p3SA3FD9qsWcvhucTLL5jqXHkUFOY0%3D&reserved=0" originalsrc="https://materialsproject.org/materials/mp-830/" shash="UvtUHJEL6xRApnOmGrwqPezLMs6EXW23LTY8ZXqRf9SbXQyETnZZ1pZD6ZJ0i/YN8pSw5n83Wt7fDEiqiIoqDRnmLBQV+HyF3N//RalNAkkXEQZFbm0glAkXasvOXlCHhURmg2SsXTBZyNz0wCDAoaNaMGiOE1CwkLrVKtqHza0=" 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%7C61b3cf5c6c1243b767d508d838434800%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637321208925383252&sdata=pSdGp69pwB2Bb%2F4BC5qFkynLq2%2BZlSC2lTXfrXhwUhk%3D&reserved=0" originalsrc="https://www.materialscloud.org/work/tools/interactivephonon" shash="NrBWDMbDwjiLHs855MbJa9n0REk2+lxlZgbaLTpYb1kjuQZ188XsXzyq5UQ4fWUpSbrbLPtnMuyHf0Wb/pL72TfnQsG89kadqId+7pOdN+MYbgc6yz0pOD44zionXireKHrNK4kurIsRkRYBXEj5v2MCM+YYNJU44pxl1F6ZIqo=" 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%7C61b3cf5c6c1243b767d508d838434800%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637321208925383252&sdata=krYKTN9SFW74QNwQECUtdBkctsvR9EGHjCPykl8mo6c%3D&reserved=0" originalsrc="https://www.materialscloud.org/discover/2dstructures/details/BN" shash="n2boP+Dw//UPNFGiIw+oalIv8eS6ja9NcJ5qDP0Fghh59cNqBVzaaW8bomGNz29o8DMmzP7ZIBRnn0FVet0+32/o+hVIA3hQgHWExy6beYmJDoPh9+AIzAm0o8qbXQ0d3aTE8D0fyNhN5j1ckRu/qwMkRU7nTmKXW8abCT4igWg=" 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>
----------------------------------------------------------------------<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="x_moz-quote-pre">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="x_moz-txt-link-abbreviated" 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%7C61b3cf5c6c1243b767d508d838434800%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637321208925403238&sdata=%2BSjzRpQy2QUMXsBGqneytPPgiDBU3yJvGdCGMKY4P%2FY%3D&reserved=0" originalsrc="http://www.max-centre.eu/quantum-espresso" shash="giIU0SNPbg9kLNGwn5EVttjxp5iK37OAf3a69LvwpBvWi/NwHo1Gjnb7K0HDKluJGVyI4TiayjCwN1fgkMFzoKtPYhcjn+vKGDX6/KSGtuyEcqU1wx2I5fMGDAqG8HiIXUuBs4khgsXaeLz2u1iKpBLmzws7C6rzJMESruA1+TU=">www.max-centre.eu/quantum-espresso</a>)
users mailing list <a class="x_moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
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