[QE-users] [EXTERNAL] Re: The phonon code with Raman and Hubbard U is not implemented

[Karkee, Rijan]

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

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