[QE-users] asr in dynmat.x

Juliana Maria Abreu Da Silva Morbec j.morbec at keele.ac.uk
Thu Jun 8 00:12:41 CEST 2023


Dear Lorenzo.

Thanks for your response.
I am attaching here the input files for scf and phonon calculations of bulk MoS2, as well as output files of dynmat.x using asr='simple' and asr='crystal'. I also noticed that asr='no' give similar results to asr='crystal'.

Regards,

Juliana
-----
Dr Juliana Morbec
Lecturer in Physics
Keele University, UK
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Lorenzo Bastonero <lbastone at uni-bremen.de>
Sent: 06 June 2023 14:28
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
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 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 calculations. Hard to say though w/o inputs/outputs.

HTH,
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

http://www.hmi.uni-bremen.de/

Il giorno 6 giu 2023, alle ore 15:14, Juliana Maria Abreu Da Silva Morbec <j.morbec at keele.ac.uk<mailto:j.morbec at 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='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.
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu/>)
users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users


----------
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/20230607/39a0c587/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: dm-crystal.out
Type: application/octet-stream
Size: 2891 bytes
Desc: dm-crystal.out
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230607/39a0c587/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: dm-simple.out
Type: application/octet-stream
Size: 2759 bytes
Desc: dm-simple.out
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230607/39a0c587/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: phonon.in
Type: application/octet-stream
Size: 313 bytes
Desc: phonon.in
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230607/39a0c587/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: MoS2-scf.in
Type: application/octet-stream
Size: 1258 bytes
Desc: MoS2-scf.in
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230607/39a0c587/attachment-0003.obj>


More information about the users mailing list