[QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented
Karkee, Rijan
rkarkee at lanl.gov
Thu May 11 22:33:33 CEST 2023
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 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<https://urldefense.com/v3/__https://drive.google.com/drive/folders/0Bzgwv8VZEl9SRDQwckRJVlkyUzA?resourcekey=0-BnSQk84YUeRvCNze9XKCAA&usp=sharing__;!!Bt8fGhp8LhKGRg!Fo8ygVkM_59sAeHnLqjTXbN8q1Um90dSoI25ODoT6335GMMknEiJXbKRYnsLOOdGD7qpaVuG_3fbFIvT5qNBdgStMTw$>
hth
If you are willing to do so, you can find the first steps in example 10 of PW (https://gitlab.com/QEF/q-e/-/tree/develop/PW/examples/example10<https://urldefense.com/v3/__https://gitlab.com/QEF/q-e/-/tree/develop/PW/examples/example10__;!!Bt8fGhp8LhKGRg!Fo8ygVkM_59sAeHnLqjTXbN8q1Um90dSoI25ODoT6335GMMknEiJXbKRYnsLOOdGD7qpaVuG_3fbFIvT5qNB0ChW5kw$>).
Then you might try to have a look in the PHonon/FD module (https://gitlab.com/QEF/q-e/-/tree/develop/PHonon/FD<https://urldefense.com/v3/__https://gitlab.com/QEF/q-e/-/tree/develop/PHonon/FD__;!!Bt8fGhp8LhKGRg!Fo8ygVkM_59sAeHnLqjTXbN8q1Um90dSoI25ODoT6335GMMknEiJXbKRYnsLOOdGD7qpaVuG_3fbFIvT5qNBkY4hHQU$>).
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
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Il giorno 11 mag 2023, alle ore 16:13, Karkee, Rijan <rkarkee at lanl.gov<mailto: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<mailto: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<mailto: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
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and economic cooperation amongst peoples
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