, 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
Lecturer in Physics
>> Keele University, UK
>> ------------
>> *From:* users on behalf of
>> Lorenzo Bastonero
>> *Sent:* 06 June 2023 14:28
>> *To:* Quantum ESPRESSO users Forum
>>
users on behalf of
Lorenzo Bastonero
*Sent:* 06 June 2023 14:28
*To:* Quantum ESPRESSO users Forum
*Subject:* Re: [QE-users] asr in dynmat.x
Dear Juliana,
In principle at Gamma the acoustic sum rules should only affect the 3
acoustic modes, setting them to 0, and leave the other modes
Juliana Morbec
Lecturer in Physics
Keele University, UK
From: users on behalf of Lorenzo
Bastonero
Sent: 06 June 2023 14:28
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] asr in dynmat.x
Dear Juliana,
In principle at Gamma the acoustic sum rules should
Dear Juliana,
In principle at Gamma the acoustic sum rules should only affect the 3 acoustic
modes, setting them to 0, and leave the other modes close to their values ( ~<
1/0.1 cm-1).
If you are experiencing huge change in the wavenumber, it may probably be a
sign of under converged
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
