[QE-users] asr in dynmat.x

[Juliana Maria Abreu Da Silva Morbec]

Hello.

I have a question regarding the 'asr' feature in dynmat.x. I am computing Raman spectra of MoS2 bulk and I noticed that asr='simple' and asr='crystal' give different frequencies but similar amplitude for Raman. And asr='crystal' seems to be in better agreement with experiments. How to decide which one to use?

Thank you,

Juliana Morbec
Lecturer in Physics
Keele University, UK

----------
Please consider the environment before printing this email.This email and its contents may be legally privileged and /or confidential.If it has come to you in error you should not copy or show it to anyone; nor should you take any action based on it, other than to reply to the sender to notify them of the error immediately and to then delete the email from your inbox and deleted items. Keele University staff and students are required to abide by the University's IT Policies when sending and receiving email. Keele University email is hosted by a cloud provider and may be stored outside of the UK.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230606/866a0232/attachment.html>