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https://scholar.google.com/citations?user=t1limn0J=en
From: users on behalf of Juliana
Maria Abreu Da Silva Morbec
Sent: 18 January 2024 09:59
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Efficient materials modelling on HPC with QUANTUM
ESPRESSO
, June 8, 2023 10:22:39 AM
To: Quantum ESPRESSO users Forum
Cc: Juliana Maria Abreu Da Silva Morbec
Subject: Re: [QE-users] asr in dynmat.x
Dear Juliana,
Indeed the ASR in the old QE version did not include the correct rotational
invariants for 2D systems, i.e. you should have 4 acoustic modes
ttp://www.hmi.uni-bremen.de/
Il giorno 6 giu 2023, alle ore 15:14, Juliana Maria Abreu Da Silva Morbec
mailto:j.mor...@keele.ac.uk>> ha scritto:
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
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
