[QE-users] Phonon Density of States by atomic type

Tue Aug 4 08:54:32 CEST 2020

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-bounces at lists.quantum-espresso.org> on behalf of 
> Baer, Bradly <bradly.b.baer at Vanderbilt.Edu>
> *Sent:* Monday, August 3, 2020 4:49 PM
> *To:* Quantum ESPRESSO users Forum <users at 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.marzari at epfl.ch>
> *Sent:* Monday, August 3, 2020 1:03 PM
> *To:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>; 
> Baer, Bradly <bradly.b.baer at 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 
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> >
>
>
> -- 
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
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