[QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented
Lorenzo Paulatto
lorenzo.paulatto at cnrs.fr
Fri May 12 10:05:08 CEST 2023
On 5/11/23 22:33, Karkee, Rijan wrote:
>
> Hi Lorenzo,
>
>
> I saw your tutorial and input files. So it produces Raman tensor for
> each displaced atom so if there are 10 atoms then I have to generate
> for all.
>
>
> Quick question, for each atom I see there are three different
> tensor. How can we generate the other two?
>
The Raman tensor has dimension 3x3x(3*nat), it corresponds to deriving
teh dielectric matrix (3x3) with respect to the displacement of each
atom (nat) along eahc cartesian direction (3), or equivalently along
each phonon polarization (3*nat, but then you need to rotate it to
cartesian coordinates).
In the example, I only derive epsilon w.r.t. the first atom along
direction x. Because Silicon is so symmetric, all the other components
of the tensor look are identical but rotated. This is not true in
general, however, if the system has symmetry, it is always possible to
use it to reduce the amount of computation, but it takes some human
time, at least once, to write a code that does it.
hth
> The magnitude looks same but seems rotated by some matrix. And how
> does one converts au^-1 in cartesian axis to A^2? For example in
> below, 2.524312370 has been converted into 0.166309336301E+02 but I
> could not understand the conversion.
>
>
>
>
> Raman tensor (au^-1) in cartesian axis
>
> atom 1
> ( 0.000000000 0.000000000 0.000000000 )
> ( 0.000000000 0.000000000 2.524312370 )
> ( 0.000000000 2.524312370 0.000000000 )
>
> ( 0.000000000 0.000000000 2.524312370 )
> ( -0.000000000 -0.000000000 -0.000000000 )
> ( 2.524312370 0.000000000 -0.000000000 )
>
> ( 0.000000000 2.524312370 0.000000000 )
> ( 2.524312370 0.000000000 -0.000000000 )
> ( 0.000000000 -0.000000000 0.000000000 )
>
> atom 2
> ( 0.000000000 -0.000000000 -0.000000000 )
> ( -0.000000000 -0.000000000 -2.493208807 )
> ( -0.000000000 -2.493208807 -0.000000000 )
>
> ( -0.000000000 -0.000000000 -2.493208807 )
> ( -0.000000000 -0.000000000 0.000000000 )
> ( -2.493208807 0.000000000 -0.000000000 )
>
> ( 0.000000000 -2.493208807 -0.000000000 )
> ( -2.493208807 0.000000000 0.000000000 )
> ( -0.000000000 -0.000000000 -0.000000000 )
>
>
> Raman tensor (A^2)
>
> atom # 1 pol. 1
> 0.603445027917E-14 0.566872601983E-14 0.896024435392E-14
> 0.347438046377E-14 0.603445027917E-14 0.166309336301E+02
> 0.182862129672E-15 0.166309336301E+02 0.603445027917E-14
> atom # 1 pol. 2
> 0.128003490770E-14 0.182862129672E-15 0.166309336301E+02
> -0.548586389016E-15 -0.182862129672E-15 -0.274293194508E-14
> 0.166309336301E+02 0.603445027917E-14 -0.148118325034E-13
> atom # 1 pol. 3
> 0.603445027917E-14 0.166309336301E+02 0.603445027917E-14
> 0.166309336301E+02 0.603445027917E-14 -0.182862129672E-15
> 0.310865620442E-14 -0.603445027917E-14 0.896024435392E-14
>
> ------------------------------------------------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
> *Sent:* Thursday, May 11, 2023 12:55:32 PM
> *To:* users at lists.quantum-espresso.org
> *Subject:* Re: [QE-users] [EXTERNAL] The phonon code with Raman and
> Hubbard U is not implemented
>
>
> On 11/05/2023 17:28, Lorenzo Bastonero wrote:
>> Dear Rijan,
>>
>> To warn you: these steps are involved, and you might need to code
>> quite a bit and have to know the theory behind. Refer to the before
>> mentioned paper.
>
>
> There is a half-way solution, which consists in doing numerical
> derivatives of the dielectric constants. This works with LDA+U with
> "Atomic" type projections, but not LDA+U+V.
>
> I did a tutorial (very simplified) a few years ago, it shoudl be here:
>
> https://drive.google.com/drive/folders/0Bzgwv8VZEl9SRDQwckRJVlkyUzA?resourcekey=0-BnSQk84YUeRvCNze9XKCAA&usp=sharing
>
> hth
>
>
>>
>> If you are willing to do so, you can find the first steps in example
>> 10 of PW
>> (https://gitlab.com/QEF/q-e/-/tree/develop/PW/examples/example10).
>>
>> Then you might try to have a look in the PHonon/FD module
>> (https://gitlab.com/QEF/q-e/-/tree/develop/PHonon/FD).
>>
>> All the best,
>> Lorenzo
>>
>> ********************************
>> Lorenzo Bastonero
>>
>> PhD Student
>> U Bremen Excellence Chair,
>> Bremen Center for Computational Materials Science,
>> and MAPEX Center for Materials and Processes
>>
>> University of Bremen
>> Faculty of Production Engineering
>> TAB-Building, Room 3.32
>> Am Fallturm 1
>> 28359 Bremen, DE
>>
>> http://www.hmi.uni-bremen.de/
>>
>>> Il giorno 11 mag 2023, alle ore 16:13, Karkee, Rijan
>>> <rkarkee at lanl.gov> ha scritto:
>>>
>>> Hi Lorenzo,
>>>
>>> Thanks for the information. May I know, for now, what steps are
>>> involved so that I can compute those steps by hand?
>>> I want to know which module to run first and what would be the input
>>> file should include and likewise for the next steps.
>>>
>>> Thank you so much.
>>>
>>> Best
>>> Rijan Karkee
>>>
>>>
>>> ------------------------------------------------------------------------
>>> *From:*Lorenzo Bastonero <lbastone at uni-bremen.de>
>>> *Sent:*Thursday, May 11, 2023 2:11:28 AM
>>> *To:*Karkee, Rijan; Quantum ESPRESSO users Forum
>>> *Subject:*[EXTERNAL] Re: [QE-users] The phonon code with Raman and
>>> Hubbard U is not implemented
>>> Dear Rijan,
>>>
>>> Indeed the computation of Raman intensities is limited to LDA and
>>> Norm-conserving pseudopotentials.
>>>
>>> There is an alternative way to compute both phonons (i.e. peak
>>> positions) and intensities (of each mode).
>>> You have to use finite differences for the phonons and finite
>>> electric fields for the intensities (if you want to know the theory,
>>> look at Umari and Pasquarello, Diamonds and Related Materials, 2005).
>>>
>>> These routines are in QE, nevertheless you will need to do the steps
>>> by hand.
>>>
>>> Currently, we have an automated workflow for doing such calculations
>>> in AiiDA, which is a workflow manager that automates complex
>>> workflows, for QE and other quantum codes.
>>> The code will be published very soon, and we plan to send an email
>>> here once it is published.
>>>
>>> So, at the moment, if you are interested, you can have a look at the
>>> demonstration of AiiDA + QE
>>> (https://aiida-qe-demo.readthedocs.io/en/latest/
>>> <https://urldefense.com/v3/__https://aiida-qe-demo.readthedocs.io/en/latest/__;!!Bt8fGhp8LhKGRg!DbwBeLMmYIrnyC7VLd4-orYpVCYS7spvVhPfEFwHggBVJv_I2o5dKspdMRW5DKNYoiAGAqSmJ1WuS7chcG1yAe8$>),
>>> and then get your local implementation and install aiida
>>> (https://aiida.net
>>> <https://urldefense.com/v3/__https://aiida.net__;!!Bt8fGhp8LhKGRg!DbwBeLMmYIrnyC7VLd4-orYpVCYS7spvVhPfEFwHggBVJv_I2o5dKspdMRW5DKNYoiAGAqSmJ1WuS7ch19tOXhM$>)
>>> aiida-quantum espresso, which is the main block for the future
>>> package we will release.
>>>
>>> HTH,
>>> Lorenzo
>>>
>>> Inviato da iPhone
>>>
>>>> Il giorno 11 mag 2023, alle ore 07:55, Karkee, Rijan via users
>>>> <users at lists.quantum-espresso.org> ha scritto:
>>>>
>>>>
>>>> Hello Developers,
>>>>
>>>> I saw some plots of Raman spectra in the tutorial on DFT+U. I was
>>>> wondering if Raman spectra with DFT+U and/or DFT+U+V will be
>>>> implemented anytime soon or if is there any simpler way to add in
>>>> the code in order for it to have Raman with DFT+U?
>>>> As of now, I found that Raman is not implemented with DFT+U.
>>>>
>>>> Thank you,
>>>> Best
>>>> Rijan Karkee
>>>> _______________________________________________
>>>> The Quantum ESPRESSO community stands by the Ukrainian
>>>> people and expresses its concerns about the devastating
>>>> effects that the Russian military offensive has on their
>>>> country and on the free and peaceful scientific, cultural,
>>>> and economic cooperation amongst peoples
>>>> _______________________________________________
>>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu
>>>> <https://urldefense.com/v3/__http://www.max-centre.eu__;!!Bt8fGhp8LhKGRg!DbwBeLMmYIrnyC7VLd4-orYpVCYS7spvVhPfEFwHggBVJv_I2o5dKspdMRW5DKNYoiAGAqSmJ1WuS7chO_kspeg$>)
>>>> users mailing list users at lists.quantum-espresso.org
>>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>>> <https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!Bt8fGhp8LhKGRg!DbwBeLMmYIrnyC7VLd4-orYpVCYS7spvVhPfEFwHggBVJv_I2o5dKspdMRW5DKNYoiAGAqSmJ1WuS7chrxJ0fqQ$>
>>
>>
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing listusers at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
> phone: +33 (0)1 442 79822 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
--
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230512/47a74c3e/attachment.html>
More information about the users
mailing list