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

Tue Aug 4 03:13:17 CEST 2020

Dear Bradly

In QE 6.5, this function was already merged.
However, your attached "fldos" file does not have the column for the
phonon-PDOS.

Could you find the following thing at line 762 of Phonon/PH/matdyn.f90 ?
           IF (ionode) WRITE (2, '(2ES18.10,1000ES12.4)') E,
SUM(DOSofE(1:nat)), DOSofE(1:nat)

Best regards,
Mitsuaki Kawamura

----------------------------------------------------------------------------
------
Dr. Mitsuaki Kawamura
Ozaki group
The Institute for Solid State Physics, Kashiwa, Japan
e-mail : mkawamura at issp.u-tokyo.ac.jp
----------------------------------------------------------------------------
------

From: users <users-bounces at lists.quantum-espresso.org> On Behalf Of Baer,
Bradly
Sent: Tuesday, August 4, 2020 7:13 AM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Phonon Density of States by atomic type

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 <mailto:users-bounces at lists.quantum-espresso.org> on behalf of
Baer, Bradly <mailto:bradly.b.baer at Vanderbilt.Edu>
Sent: Monday, August 3, 2020 4:49 PM
To: Quantum ESPRESSO users Forum <mailto: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 <mailto:nicola.marzari at epfl.ch>
Sent: Monday, August 3, 2020 1:03 PM
To: Quantum ESPRESSO users Forum <mailto:users at lists.quantum-espresso.org>;
Baer, Bradly <mailto: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%2Fmaterials
project.org%2Fmaterials%2Fmp-830%2F&data=02%7C01%7Cbradly.b.baer%40vanderbil
t.edu%7C5798f6a329614e0a801508d837f72d90%7Cba5a7f39e3be4ab3b45067fa80faecad%
7C0%7C1%7C637320882058656965&sdata=5plLSn7viRAfJTyl9dcsJ48je1tLiFZFWKWFbYLBv
yA%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.materi
alscloud.org%2Fwork%2Ftools%2Finteractivephonon&data=02%7C01%7Cbradly.b.baer
%40vanderbilt.edu%7C5798f6a329614e0a801508d837f72d90%7Cba5a7f39e3be4ab3b4506
7fa80faecad%7C0%7C1%7C637320882058666947&sdata=vP7nuIIbYV70Q8LIya0BXvtHckz8S
cflXUYaHcKAo0I%3D&reserved=0
that allows you to explore graphically/interactively phonon dispersions
https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.materi
alscloud.org%2Fdiscover%2F2dstructures%2Fdetails%2FBN&data=02%7C01%7Cbradly.
b.baer%40vanderbilt.edu%7C5798f6a329614e0a801508d837f72d90%7Cba5a7f39e3be4ab
3b45067fa80faecad%7C0%7C1%7C637320882058671951&sdata=JMJKRseXjrS0XhHYOAw1Vt2
ssaQiy8gafEorMSU%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
> 
> 
> 
> _______________________________________________
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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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