[QE-users] Linewidths

[Lorenzo Paulatto]

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> on behalf of 
> Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
> *Sent:* Wednesday, August 20, 2025 10:38:13 AM
> *To:* users at lists.quantum-espresso.org <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
>>>
>>> _______________________________________________________________________________
>>> The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
>>> --------------------------------------------------------------------------------
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu <https://urldefense.com/v3/__http://www.max-centre.eu__;!!GNU8KkXDZlD12Q!8L2au-aJmAx1n-D1fSchX8G4b24YCLh1uHIma3Nht4B9jt7WLXmUrZ1DE2Tsi33uyFLiCJgaMxzkFbDFhtwAHx7AlQI3$>)
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>> -- 
>> Dr. Lorenzo Paulatto
>> IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
>> phone: +33 (0)1 442 79822 / telegram: lpaulatto
>> http://www.impmc.upmc.fr/~paulatto/ 
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>> - https://anharmonic.github.io/ 
>> <https://urldefense.com/v3/__https://anharmonic.github.io/__;!!GNU8KkXDZlD12Q!8L2au-aJmAx1n-D1fSchX8G4b24YCLh1uHIma3Nht4B9jt7WLXmUrZ1DE2Tsi33uyFLiCJgaMxzkFbDFhtwAH3BZ6M6L$>
>> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
>>
>> _______________________________________________________________________________
>> The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
>> --------------------------------------------------------------------------------
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu <https://urldefense.com/v3/__http://www.max-centre.eu__;!!GNU8KkXDZlD12Q!4p8s8irFJWyRksQ1GkIqwib8uuWnOP778uzuE1UdeBTxZU4hksyd2xIk8ipv4t21v033WfTrenBluaPl0gV-Sgt9Okj1$>)
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> -- 
> Dr. Lorenzo Paulatto
> IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
> phone: +33 (0)1 442 79822 / telegram: lpaulatto
> http://www.impmc.upmc.fr/~paulatto/ 
> <https://urldefense.com/v3/__http://www.impmc.upmc.fr/*paulatto/__;fg!!GNU8KkXDZlD12Q!4p8s8irFJWyRksQ1GkIqwib8uuWnOP778uzuE1UdeBTxZU4hksyd2xIk8ipv4t21v033WfTrenBluaPl0gV-Sov-e4gq$> 
> - https://anharmonic.github.io/ 
> <https://urldefense.com/v3/__https://anharmonic.github.io/__;!!GNU8KkXDZlD12Q!4p8s8irFJWyRksQ1GkIqwib8uuWnOP778uzuE1UdeBTxZU4hksyd2xIk8ipv4t21v033WfTrenBluaPl0gV-SvO_Byvw$>
> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
>
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing listusers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-- 
Dr. Lorenzo Paulatto
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
phone: +33 (0)1 442 79822 / telegram: lpaulatto
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
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