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

[Pietro Delugas]

Hi

I was also surprised to discover it.  Matdyn.x prints all the projected  
phononic dos in the dos files, they are the columns on the right of the 
total dos.

Pietro

Il 8/3/2020 8:03 PM, Nicola Marzari ha scritto:
> On 03/08/2020 18:39, Baer, Bradly wrote:
>> Hello,
>>
>> I was consulting the reference materials on materialsproject.org 
>> <https://materialsproject.org/materials/mp-830/> 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://www.materialscloud.org/work/tools/interactivephonon
> that allows you to explore graphically/interactively phonon dispersions
> https://www.materialscloud.org/discover/2dstructures/details/BN
>
> 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 
>> (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>
>