Re: [Phonopy-users] eigenvectors with phonopy - quantum espresso

[Patrizio G. <pat...@gm...>]

Hi Antonio,

I used the phonopy commands in the doc, at
https://phonopy.github.io/phonopy/qe.html#supported-qe-pw-tags, to run
phonopy in combination with quantum espresso (qe), and I never used a
proper input file for phonopy, I always used qe input file and phonopy
commands.

The tag EIGENVECTORS = .TRUE. sounds like a VASP tag, but I want to use
qe.  Can you give me some hints on how, or where, can I use this tag,
please? Or an example of a phonopy input file, interfacing with qe, where I
can use the tag EIGENVECTORS? Sorry but in the doc I cannot find any
example of computing eigenvectors from qe calc...

Thanks
Patrizio







*--*
*Patrizio Graziosi, PhD
<https://scholar.google.de/citations?user=asbZXssAAAAJ&hl=en>*
scholar.google profile
<https://scholar.google.it/citations?user=asbZXssAAAAJ&hl=en>,
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*Institute for the Study of Nanostructured Materials*





Il giorno ven 24 feb 2023 alle ore 10:25 Antonio Cammarata <
cam...@fe...> ha scritto:

> Hi,
>
> what is your phonopy input? Did you try to add the tag EIGENVECTORS =
> .TRUE. to the input file? You can find more info in the documentation.
>
> Best
>
> Antonio
> On 24. 02. 23 9:56, Patrizio Graziosi wrote:
>
> Hello,
>
> This is Patrizio from the National Research Council, Italy. I have started
> to approach phonopy and I wonder if it is possible to diagonalize the
> dynamical matrix and get the phonon eigenvectors when interfacing with
> quantum espresso.
> I know it is possible with VASP but I'm struggling in doing this with
> quantum espresso.
>
> Thanks in advance,
> Patrizio
>
> *--*
> *Patrizio Graziosi, PhD
> <https://scholar.google.de/citations?user=asbZXssAAAAJ&hl=en>*
> scholar.google profile
> <https://scholar.google.it/citations?user=asbZXssAAAAJ&hl=en>,
> ResearcherID: F-8225-2014 <http://www.researcherid.com/rid/F-8225-2014>
>
> *Research Scientist*
>
> *CNR - ISMN*
> *Institute for the Study of Nanostructured Materials*
>
>
>
>
>
> _______________________________________________
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>
> --
> _______________________________________________
> Antonio Cammarata, PhD in Physics
> Assistant Professor in Applied Physics
> Advanced Materials Group
> Department of Control Engineering - KN:G-204
> Faculty of Electrical Engineering
> Czech Technical University in Prague
> Karlovo Náměstí, 13
> 121 35, Prague 2, Czech Republic
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