[QE-users] Linewidths

Fri Aug 22 16:16:37 CEST 2025

Hi Dr. Paulatto,

I am the calculation in an older version of QE to see if anything is wrong with the new version. I will try to implement what you said in the last email.

I saw the outputs that were printed, but that did not necessarily help me out. So before I got started on simulations, a lab mate of mine who was working on QE in his papers mentioned a statistic where he shows what is the percentage contribution of LA TA1 TA2 and optical phonons to the material’s computed thermal conductivity.

For example “ 20% of materials thermal conductivity is contributed by LA phonons.”

I looked throughout the literature but could not find anything that would point me in the direction of achieving this. If there is any help you or the community can extend, that would be really helpful for me.

Thank you for everyone’s kind support.

Sincerely,
Roshan Sameer Annam
Co-Chair - Graduate Student Community (GSC)
Graduate Teaching and Research Assistant
Micro/Nano Heat Transfer Lab
School of Aerospace and Mechanical Engineering
University of Oklahoma
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From: users <users-bounces at lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
Sent: Friday, August 22, 2025 4:20:04 AM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Linewidths

Hello, I'm not 100% sure what was the state of the code in the 7. 1 release of QE, maybe you had to enable the option with a specific flag, and I cannot check now as I don't have access to my desktop PC where I have a pre-compiled copy of all
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Hello,

I'm not 100% sure what was the state of the code in the 7.1 release of QE, maybe you had to enable the option with a specific flag, and I cannot check now as I don't have access to my desktop PC where I have a pre-compiled copy of all releases. However, 7.1. should be sufficiently close that you can compile the current git version of the code in tandem with it, just clone the git repository inside QE then move to it and run "make". It definitely does produce thos files now, I have just updated the Silicon example to reflet this.

hth

On 20/08/2025 19:57, Annam, Roshan Sameer wrote:
Hi Dr. Paulatto,

Thank you for your quick response, I will look into that module file and look at the equation.

Sincerely,
Roshan Sameer Annam
Co-Chair - Graduate Student Community (GSC)
Graduate Teaching and Research Assistant
Micro/Nano Heat Transfer Lab
School of Aerospace and Mechanical Engineering
University of Oklahoma
________________________________
From: users <users-bounces at lists.quantum-espresso.org><mailto:users-bounces at lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr><mailto:lorenzo.paulatto at cnrs.fr>
Sent: Wednesday, August 20, 2025 10:38:13 AM
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org> <users at lists.quantum-espresso.org><mailto:users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Linewidths

Thank you for letting me know, I've not reviewed the doc in a while, and those factors 1/2 are pesky. If you check the recompute_sam. m script in tool/ there is the equation explicitly written down in a relatively easy to understand form. On
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Thank you for letting me know, I've not reviewed the doc in a while, and those factors 1/2 are pesky. If you check the recompute_sam.m script in tool/ there is the equation explicitly written down in a relatively easy to understand form.

On 19/08/2025 18:55, Annam, Roshan Sameer wrote:
Hi,

Thank you for your quick response.

 I was going through thermals 2 documentation in the D3Q package folder, where under the d3_tk.x code documentation in the header where it describes output files, it says that the output file with lw_ will give full width half maximum line widths.

 So, I am still a little confused. Any clarification is greatly appreciated.

Sincerely,
Roshan Sameer Annam
Co-Chair - Graduate Student Community (GSC)
Graduate Teaching and Research Assistant
Micro/Nano Heat Transfer Lab
School of Aerospace and Mechanical Engineering
University of Oklahoma
________________________________
From: users <users-bounces at lists.quantum-espresso.org><mailto:users-bounces at lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr><mailto:lorenzo.paulatto at cnrs.fr>
Sent: Tuesday, August 19, 2025 2:25:48 AM
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org> <users at lists.quantum-espresso.org><mailto:users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Linewidths

I was wondering if anyone can help me understand if the linewidths computed this way represents full width half maximums or half width half maximums. Hello, they are the imaginary part of the self energy, i. e. half-width half-maximum. The lifetime
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I was wondering if anyone can help me understand if the linewidths computed this way represents full width half maximums or half width half maximums.

Hello, they are the imaginary part of the self energy, i.e. half-width half-maximum. The lifetime is tau=1/(2 lw)

kind regards.

Your help is greatly appreciated.

Sincerely,
Roshan Sameer Annam
Co-Chair - Graduate Student Community (GSC)
Graduate Teaching and Research Assistant
Micro/Nano Heat Transfer Lab
School of Aerospace and Mechanical Engineering
University of Oklahoma

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IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
phone: +33 (0)1 442 79822 / telegram: lpaulatto
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IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
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