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

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

Hi Antonio,

Thanks for your patience. I based on this website
https://github.com/AdityaRoy-1996/Phonopy_VESTA
because I could not find an example on how to properly set the .conf file
in the doc.

So, I used the following setting.conf file:

DIM = 2 3 2


FORCE_CONSTANTS = WRITE


EIGENVECTORS = .TRUE.


BAND = 0 0 0 0.5 0.5 0.5


BAND_POINTS = 2



and I got the eigenvectors for two q points (Thank you Antonio!).

Now, two questions to understand, please:
1) I run
    1.  phonopy --qe -d --dim....
    2.  all the qe calc. with displacement
    3. phonopy -f qe1.out qe2.out ...
    4. phonopy --qe -c qe.in setting.conf -s

  after point 4 I got the eigenvectors, is this correct, i.e. at point 4.
phonopy diagonalizes the dynamical matrix?


2) I got a band.yaml file with, for example

q-position: [    0.5000000,    0.5000000,    0.5000000 ]

  distance:    0.0809338

  band:

  - # 1

    frequency:    1.2842851749

    eigenvector:

    - # atom 1

      - [  0.00000000000000,  0.00000000000000 ]

      - [  0.03436018597771, -0.10282855212023 ]

      - [ -0.00127405302119,  0.00381281485376 ]

    - # atom 2

      - [  0.00118915921850, -0.01067693613962 ]

      - [  0.00734798360164, -0.06597430390448 ]

      - [ -0.00446519610236,  0.04009102641115 ]


How to interpret the numbers in the square brackets? I understand that the
first is the real part and the second is the imaginary part of the
displacement, is my understanding correct?

If I want to displace each atom along the eigenvector to make further
calculations, shall I use only the real part, the norm, or...?

What are the default units for the eigenvectors?



Thanks again,

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 13:17 Antonio Cammarata <
cam...@fe...> ha scritto:

> 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*
>>
>>
>>
>>
>>
>> _______________________________________________
>> Phonopy-users mailing lis...@li...://lists.sourceforge.net/lists/listinfo/phonopy-users
>>
>> --
>> _______________________________________________
>> 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
>>
>>
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>>
>
>
> _______________________________________________
> Phonopy-users mailing lis...@li...://lists.sourceforge.net/lists/listinfo/phonopy-users
>
> --
> _______________________________________________
> 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
>
>
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