I have heard that in 2D systems some acoustic sum rules may yield funny
results for acoustic modes close to q=0. The latest 7.2 version of the
code should contain an improved ASR. See
https://gitlab.com/QEF/q-e/-/merge_requests/1978
Paolo
On 6/8/23 00:12, Juliana Maria Abreu Da Silva Morbec wrote:
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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 <[email protected]> on behalf of
Lorenzo Bastonero <[email protected]>
*Sent:* 06 June 2023 14:28
*To:* Quantum ESPRESSO users Forum <[email protected]>
*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/
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Il giorno 6 giu 2023, alle ore 15:14, Juliana Maria Abreu Da Silva
Morbec <[email protected] <mailto:[email protected]>> 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
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