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

[Antonio C. <cam...@fe...>]

Hi Patrizio,

no, the tag is for phonopy, it is not specific of VASP. If you go 
through the phonopy website

https://phonopy.github.io/phonopy/

there is a section "setting tags"

https://phonopy.github.io/phonopy/setting-tags.html

which lists all the possible options that you can customize for you 
phonon postprocessing with the related syntax. If the use of some tag is 
restricted for some of the calculators (e.g. qe, VASP, ABINIT...) it is 
specified in the documentation. I strongly suggest you to read all the 
documentation before asking questions to the mailing list, it will save 
you a lot of time.

Best

Antonio

On 24. 02. 23 13:08, Patrizio Graziosi wrote:
> 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>, 
> ResearcherID: F-8225-2014 <http://www.researcherid.com/rid/F-8225-2014>
>
> *Research Scientist*
> *
> *
> *_CNR - ISMN_*
> *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
>     Phone: +420 224 35 5711
>     Fax:   +420 224 91 8646
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>
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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
Phone: +420 224 35 5711
Fax:   +420 224 91 8646
ORCID: orcid.org/0000-0002-5691-0682
WoS ResearcherID: A-4883-2014