[QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented
Lorenzo Paulatto
lorenzo.paulatto at cnrs.fr
Fri May 12 10:21:34 CEST 2023
p.s. to convert from 1/bohr² to 1/Ų you just have to multiply by
(1/0.529...)²
On 5/12/23 10:05, Lorenzo Paulatto wrote:
> 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
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>>>>> users mailing list users at lists.quantum-espresso.org
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>>>>> <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
>
> _______________________________________________
> 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
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