[QE-users] asr in dynmat.x

[Paolo Giannozzi]

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 <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
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>> 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
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222