Re: [QE-users] asr in dynmat.x

[Juliana Maria Abreu Da Silva Morbec]

Thanks, Paolo and Lorenzo, for your comments.
I will do some tests for the threshold.
But let me point out that this is bulk MoS2, not 2D.

Regards,

Juliana
-
Dr Juliana Morbec
Lecturer in Physics
Keele University, UK

From: Lorenzo Bastonero 
Sent: Thursday, 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 at Gamma that 
are zero.

Although, having a closer look to your inputs, I would suggest you to pay 
attention to:
1. Why have you commented out ‘assume_isolated’? That is usually important to 
get rid of the long-range planar interaction between images.
2. The threshold for phonons seem a bit too low. Did you do some tests? In my 
experience that threshold should be much lower, e.g. 1e-16/18.

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 8 giu 2023, alle ore 11:08, Paolo Giannozzi 
mailto:paolo.gianno...@uniud.it>> ha scritto:

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:

You don't often get email from 
j.mor...@keele.ac.uk<mailto:j.mor...@keele.ac.uk>. Learn why this is important 
<https://aka.ms/LearnAboutSenderIdentification>

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 
mailto:users-boun...@lists.quantum-espresso.org>>
 on behalf of Lorenzo Bastonero 
mailto:lbast...@uni-bremen.de>>
*Sent:* 06 June 2023 14:28
*To:* Quantum ESPRESSO users Forum 
mailto:users@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/ 
<https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.hmi.uni-bremen.de%2F=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C5e34b0384c774338a46708db67a47dc1%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638217728437942031%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C=MZqrRwY0Bzamr%2Fsf%2BViS9AHXAao%2FIhu%2BlACgy46NgV8%3D=0>
Il giorno 6 giu 2023, alle ore 15:14, Juliana Maria Abreu Da Silva Morbec 
mailto:j.mor...@keele.ac.uk> 
<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='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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Re: [QE-users] asr in dynmat.x

[Lorenzo Bastonero]

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 at Gamma that 
are zero.

Although, having a closer look to your inputs, I would suggest you to pay 
attention to:
1. Why have you commented out ‘assume_isolated’? That is usually important to 
get rid of the long-range planar interaction between images.
2. The threshold for phonons seem a bit too low. Did you do some tests? In my 
experience that threshold should be much lower, e.g. 1e-16/18.

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 8 giu 2023, alle ore 11:08, Paolo Giannozzi 
>  ha scritto:
> 
> 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 
> <https://gitlab.com/QEF/q-e/-/merge_requests/1978>
> 
> Paolo
> 
> On 6/8/23 00:12, Juliana Maria Abreu Da Silva Morbec wrote:
>>  
>> You don't often get email from j.mor...@keele.ac.uk 
>> <mailto:j.mor...@keele.ac.uk>. Learn why this is important 
>> <https://aka.ms/LearnAboutSenderIdentification 
>> <https://aka.ms/LearnAboutSenderIdentification>>
>>  
>> 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  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 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/ <http://www.hmi.uni-bremen.de/> 
>> <https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.hmi.uni-bremen.de%2F=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C5e34b0384c774338a46708db67a47dc1%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638217728437942031%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C=MZqrRwY0Bzamr%2Fsf%2BViS9AHXAao%2FIhu%2BlACgy46NgV8%3D=0
>>  
>> <https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.hmi.uni-bremen.de%2F=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C5e34b0384c774338a46708db67a47dc1%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638217728437942031%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C=MZqrRwY0Bzamr%2Fsf%2BViS9AHXAao%2FIhu%2BlACgy46NgV8%3D=0>>
>>> Il giorno 6 giu 2023, alle ore 15:14, Juliana Maria Abreu Da Silva Morbec 
>>> mailto:j.mor...@keele.ac.uk> 
>>> <mailto:j.mor...@keele.ac.uk <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='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
>>> --
>>> P

Re: [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:


You don't often get email from j.mor...@keele.ac.uk. Learn why this is 
important <https://aka.ms/LearnAboutSenderIdentification>



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  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 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/ 
<https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.hmi.uni-bremen.de%2F=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C5e34b0384c774338a46708db67a47dc1%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638217728437942031%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C=MZqrRwY0Bzamr%2Fsf%2BViS9AHXAao%2FIhu%2BlACgy46NgV8%3D=0>


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='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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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.

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sender 

Re: [QE-users] asr in dynmat.x

[Juliana Maria Abreu Da Silva Morbec]

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  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 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 
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='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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error immediately and to then delete the email from your inbox and deleted 
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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.
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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
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dm-crystal.out
Description: dm-crystal.out


dm-simple.out
Description: dm-simple.out


phonon.in
Description: phonon.in


MoS2-scf.in
Description: MoS2-scf.in
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___
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users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] asr in dynmat.x

[Lorenzo Bastonero]

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 
>  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 
> )
> users mailing list users@lists.quantum-espresso.org 
> 
> https://lists.quantum-espresso.org/mailman/listinfo/users 
> 
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people and expresses its concerns about the devastating
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users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] asr in dynmat.x

[Juliana Maria Abreu Da Silva Morbec]

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 
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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.
___
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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
___
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users mailing list users@lists.quantum-espresso.org
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