That's weird
I just checked the 6.5, the printout of atomic projected dos is there
have a look at matdyn.f90
at line 762 you should have
IF (ionode) WRITE (2, '(2ES18.10,1000ES12.4)') E, SUM(DOSofE(1:nat)),
DOSofE(1:nat)
On 8/4/20 12:12 AM, Baer, Bradly wrote:
Actually, I just found this message in the mailing list archive. I
must have missed it due to poor word choice while searching originally.
https://lists.quantum-espresso.org/pipermail/users/2018-March/040476.html
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?
-Brad
--------------------------------------------------------
Bradly Baer
Graduate Research Assistant, Walker Lab
Interdisciplinary Materials Science
Vanderbilt University
------------------------------------------------------------------------
*From:* users <users-boun...@lists.quantum-espresso.org> on behalf of
Baer, Bradly <bradly.b.b...@vanderbilt.edu>
*Sent:* Monday, August 3, 2020 4:49 PM
*To:* Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>
*Subject:* Re: [QE-users] Phonon Density of States by atomic type
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?
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?
_INPUT - GaNMatdyn.in_
&input
asr='simple',
flfrc='GaN444.fc', dos=.true.
fldos='phonon.dos', nk1=50, nk2=50, nk3=50
/
_OUTPUT_
-1.6359E+02 0.0000E+00
-1.6259E+02 5.7394E-05
.
.
.
.
6.9341E+02 1.6180E-05
6.9441E+02 0.0000E+00
-Brad
--------------------------------------------------------
Bradly Baer
Graduate Research Assistant, Walker Lab
Interdisciplinary Materials Science
Vanderbilt University
------------------------------------------------------------------------
*From:* Nicola Marzari <nicola.marz...@epfl.ch>
*Sent:* Monday, August 3, 2020 1:03 PM
*To:* Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>;
Baer, Bradly <bradly.b.b...@vanderbilt.edu>
*Subject:* Re: [QE-users] Phonon Density of States by atomic type
On 03/08/2020 18:39, Baer, Bradly wrote:
> Hello,
>
> I was consulting the reference materials on materialsproject.org
>
<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%7C5798f6a329614e0a801508d837f72d90%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C1%7C637320882058656965&sdata=5plLSn7viRAfJTyl9dcsJ48je1tLiFZFWKWFbYLBvyA%3D&reserved=0>> for
a semiconductor.
> In the section on phonon results, they had the phonon density of states
> plotted with the contributions of each type of atom as well as the
total
> DOS. I have calculated the DOS of a system before using QE, but only
> did the total DOS of the system. Does QE have the capability to give
> similar results?
>
> Thanks,
> Brad
Dear Brad,
for phonons I do not think there is any ready-made tool (but I could be
wrong). For phonon dispersions, we have implemented an online phonon
visulizer, based on the code by Henrique Miranda:
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%7C5798f6a329614e0a801508d837f72d90%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C1%7C637320882058666947&sdata=vP7nuIIbYV70Q8LIya0BXvtHckz8ScflXUYaHcKAo0I%3D&reserved=0>
that allows you to explore graphically/interactively phonon dispersions
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%7C5798f6a329614e0a801508d837f72d90%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C1%7C637320882058671951&sdata=JMJKRseXjrS0XhHYOAw1Vt2ssaQiy8gafEorMSU%2FOqw%3D&reserved=0>
For the phonon DOS, if you have done a calculation with QE, you can at
zero cost interpolate/diagonalize the dynamical matrices on fine q
meshes, and build the DOS yourself. But maybe others have some tool
ready to use.
nicola
>
> --------------------------------------------------------
> Bradly Baer
> Graduate Research Assistant, Walker Lab
> Interdisciplinary Materials Science
> Vanderbilt University
>
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX
(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
<https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C5798f6a329614e0a801508d837f72d90%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C1%7C637320882058676928&sdata=%2FsjsMlROUtaxoKnco%2FvsOPC7BhVwfapv%2BXE9LBbMQf0%3D&reserved=0>)
> users mailing list users@lists.quantum-espresso.org
>
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
<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%7C5798f6a329614e0a801508d837f72d90%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C1%7C637320882058681919&sdata=6yWNJEf9LjhOeDXk5gTAfCaoio6SUQr%2BcC6yA6mNCGI%3D&reserved=0>
>
--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
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
<https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Ftheossrv1.epfl.ch%2FMain%2FContact&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C5798f6a329614e0a801508d837f72d90%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C1%7C637320882058686910&sdata=87TDATfdevwRUPmFnnS5keUSQM5JGYeKvvuo5DuvuGA%3D&reserved=0>
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
<https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fnccr-marvel.ch%2Fen%2Fproject&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C5798f6a329614e0a801508d837f72d90%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C1%7C637320882058691897&sdata=xvyIlf1ESRHA8WCF9CKMaDQSHWwHLRZvC7i7AMyAyE4%3D&reserved=0>
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
