Regarding GW+BSE calculations using yambo-5.0.4

You can find here problems arising when using old releases of Yambo (< 5.0). Issues as parallelization strategy, performance issues and other technical aspects.

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Jaspreet Singh
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Joined: Wed Jul 06, 2022 7:13 am

Regarding GW+BSE calculations using yambo-5.0.4

Post by Jaspreet Singh » Tue Aug 09, 2022 10:58 am

Dear Developers,
I am quiet new to the yambo calculations. As told in the previous post, I have updated my yambo code. Now, I want to obtain the GW band structure and optical absorbance spectra using GW+BSE method. I have done the GW calculations and obtain the band structure. However, the results obtained are not quite good because there is a no change in GW band gap from HSE band gap. Also, the BSE calculations are completed very fast (within minutes). Can, anybody provide the input files for GW and BSE calculations that contain the required parameters (including the parallelization info) to obtain the accurate results. I will than update the parameters according to my system.
Regards
Jaspreet Singh
PhD Research Scholar
Central University of Punjab,
Bathinda-151401 (India)

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claudio
Posts: 448
Joined: Tue Mar 31, 2009 11:33 pm
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Re: Regarding GW+BSE calculations using yambo-5.0.4

Post by claudio » Thu Aug 11, 2022 7:35 am

Dear Jaspreet

please have a look to the wiki webpage, where there is a description of all parameters one has to converge in GW and BSE:

https://www.yambo-code.eu/wiki/index.ph ... n_parallel

the same for the BSE

https://www.yambo-code.eu/wiki/index.ph ... parameters

and if it can be useful look at my blog where I suggest decent parameters for the calculations:

Reasonable parameters for Yambo calculations:
http://www.attaccalite.com/reasonable-p ... culations/

let me know if you have other questions

best
Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com

Jaspreet Singh
Posts: 6
Joined: Wed Jul 06, 2022 7:13 am

Re: Regarding GW+BSE calculations using yambo-5.0.4

Post by Jaspreet Singh » Wed Aug 17, 2022 5:51 am

Dear Claudio,
I have done the GW calculations from which i have obtained the band structure (gets completed in few days on 16 cores), however the BSE calculations are completed very fast. Is it correct or I'm doing some mistake. Note that I'm using the yambo version 5.0.4.
Thanks
Jaspreet Singh
PhD Research Scholar
Central University of Punjab,
Bathinda-151401 (India)

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Daniele Varsano
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Joined: Tue Mar 17, 2009 2:23 pm
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Re: Regarding GW+BSE calculations using yambo-5.0.4

Post by Daniele Varsano » Wed Aug 17, 2022 10:01 am

Dear Jaspreet,

the computational cost of GW and BSE it depends on the used parameters and you need to check that your calculation is converged.
If you post your input/report/log files we can have a look.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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